Compound Detail

CHEMBL4162311

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C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCCNCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4162311
Phase	Preclinical
Structure Type	MOL
InChI Key	HVPQWDIHUFUCCE-LYOFKBFXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

580.9

MW (Da)

7.40

ALogP

HBA

HBD

58.6

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 5.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NIH3T3 CHEMBL614822	EC50	5.98	5.98	1050.0	1
HT-29 CHEMBL384	EC50	5.83	5.83	1470.0	1
MCF7 CHEMBL387	EC50	5.82	5.82	1520.0	1
A2780 CHEMBL614004	EC50	5.79	5.79	1610.0	1
SW-1736 CHEMBL614773	EC50	5.74	5.74	1840.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NIH3T3	EC50	=	1050.0	nM	5.98	Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay	29960206
HT-29	EC50	=	1470.0	nM	5.83	Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay	29960206
MCF7	EC50	=	1520.0	nM	5.82	Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay	29960206
A2780	EC50	=	1610.0	nM	5.79	Cytotoxicity against human A2780 cells after 96 hrs by SRB assay	29960206
SW-1736	EC50	=	1840.0	nM	5.74	Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay	29960206

PubMed	DOI	Target Context	# Activities
29960206	10.1016/j.ejmech.2018.06.051	A-375	1
29960206	10.1016/j.ejmech.2018.06.051	A2780	1
29960206	10.1016/j.ejmech.2018.06.051	HT-29	1
29960206	10.1016/j.ejmech.2018.06.051	MCF7	1
29960206	10.1016/j.ejmech.2018.06.051	NIH3T3	1
29960206	10.1016/j.ejmech.2018.06.051	SW-1736	1

Data from ChEMBL 36 via Core Engine