Compound Detail

CHEMBL1975251

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COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1975251
Phase	Preclinical
Structure Type	MOL
InChI Key	YFGZFQNBPSCWPN-FOLMERSESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

620.7

MW (Da)

4.08

ALogP

HBA

HBD

132.6

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DA-3 cell line CHEMBL614481	IC50	9.7	9.7	0.2	1
HT-29 CHEMBL384	IC50	9.52	9.52	0.3	1
KB CHEMBL398	IC50	9.52	9.31	0.3	2
B16-F10 CHEMBL612656	IC50	9.52	9.52	0.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DA-3 cell line	IC50	=	0.2	nM	9.7	Cytotoxic activity against DA-3 mouse mammary adenocarcinoma cells	-
B16-F10	IC50	=	0.3	nM	9.52	Cytotoxic activity against B16F10 mouse melanoma cells	-
KB	IC50	=	0.3	nM	9.52	Cytotoxic activity against KB human nasopharyngeal carcinoma cells	-
HT-29	IC50	=	0.3	nM	9.52	Cytotoxic activity against HT-29 human colon adenocarcinoma cells	-
KB	IC50	=	0.8	nM	9.1	Cytotoxic activity against KBV vinblastine resistant KB cells	-

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(96)00182-5	KB	2
-	10.1016/0960-894X(96)00182-5	B16-F10	1
-	10.1016/0960-894X(96)00182-5	DA-3 cell line	1
-	10.1016/0960-894X(96)00182-5	HT-29	1

Data from ChEMBL 36 via Core Engine