Compound Detail

CHEMBL607801

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C[C@@H](C=O)[C@@H]1CC[C@]2(COC(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL607801
Phase	Preclinical
Structure Type	MOL
InChI Key	LLWFBIRHXWVQJI-QZWJFZDRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

552.8

MW (Da)

7.15

ALogP

HBA

HBD

81.4

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	7.96	7.96	11.1	1
HepG2 CHEMBL395	IC50	7.94	7.94	11.5	1
Jurkat CHEMBL397	IC50	7.86	7.86	13.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	11.1	nM	7.96	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	19674909
HepG2	IC50	=	11.5	nM	7.94	Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay	19674909
Jurkat	IC50	=	13.7	nM	7.86	Cytotoxicity against human Jurkat cells after 72 hrs by XTT assay	19674909

PubMed	DOI	Target Context	# Activities
19674909	10.1016/j.bmc.2009.07.050	HepG2	2
19674909	10.1016/j.bmc.2009.07.050	Jurkat	2
19674909	10.1016/j.bmc.2009.07.050	HeLa	2
19674909	10.1016/j.bmc.2009.07.050	MCF7	1
19674909	10.1016/j.bmc.2009.07.050	A-375	1
19674909	10.1016/j.bmc.2009.07.050	HT-29	1
19674909	10.1016/j.bmc.2009.07.050	MIA PaCa-2	1
19674909	10.1016/j.bmc.2009.07.050	SH-SY5Y	1

Data from ChEMBL 36 via Core Engine