VINBLASTINE


Synonyms	NSC-47842 Velban Vinblastine [3H]-Vinblastine
Status
Molecule Category	Free-form
ATC	L01CA01
UNII	5V9KLZ54CY
EPA CompTox	DTXSID8021430


InChI Key	JXLYSJRDGCGARV-CFWMRBGOSA-N
Smiles	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChI	InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1

Property Name	Value
Molecular Formula	C46H58N4O9
Molecular Weight	810.99
AlogP	3.99
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	154.1
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	59.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Structural protein	200	70-700	-	-	50-73.93
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	-9.3-81.5
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters	-	-	-	-	1.9
Transporter Primary active transporter ATP-binding cassette ABCB subfamily	-	-	-	100	75

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Acanthamoeba castellanii	-	680	-	-	-
Acanthamoeba polyphaga	-	680	-	-	-
Bos taurus	-	600-950	-	-	-
Capra hircus	-	-	-	-	50
Cricetulus griseus	-	6.9-246	-	-	-
Homo sapiens	0.5-200	0.039-870	-	-	-9.3-81.5
Mus musculus	28	0.099-95	-	-	-
Oryctolagus cuniculus	-	17	-	-	-
Plasmodium falciparum	-	2	-	-	-
Sus scrofa	-	600	-	-	50-73.93
Trypanosoma brucei	-	410	-	-	-
Trypanosoma brucei brucei	-	94	-	-	-

Header

Compound Name

Maximum Phase

Compound Structure

Smile

Inchi

InchiKey

Compound Properties

Molecular Formula

Molecular Weight

ALogP

PSA

Resources	Reference
CAS NUMBER	865-21-4
ChEMBL	CHEMBL159
DrugBank	DB00570
DrugCentral	2823
FDA SRS	5V9KLZ54CY
Guide to Pharmacology	6851
PDB	VLB
PubChem	13342
SureChEMBL	SCHEMBL3628
ZINC	ZINC000085432544

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

VINBLASTINE

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

Cross References