Compound Detail

CHEMBL1085713

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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Nc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1085713
Phase	Preclinical
Structure Type	MOL
InChI Key	BSIMBFHMARZMEL-DWKDZXJCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

575.8

MW (Da)

9.35

ALogP

HBA

HBD

75.6

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C37H53NO4
MW	575.83
Aromatic Rings	1
Heavy Atoms	42
NP-Likeness	2.14

Activity Summary

IC50 15 meas. best 4.73

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SW-1736 CHEMBL614773	IC50	4.73	4.73	18760.0	1
HCT-116 CHEMBL394	IC50	4.67	4.67	21400.0	1
A549 CHEMBL392	IC50	4.65	4.65	22360.0	1
FaDu CHEMBL612250	IC50	4.62	4.62	24250.0	1
A2780 CHEMBL614004	IC50	4.61	4.61	24820.0	1
HCT-8 CHEMBL613510	IC50	4.6	4.6	25180.0	1
DLD-1 CHEMBL614285	IC50	4.58	4.58	26320.0	1
A-431 CHEMBL614069	IC50	4.57	4.57	26710.0	1
HT-29 CHEMBL384	IC50	4.5	4.5	31630.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.46	4.3467	34660.0	3
8505C CHEMBL1075387	IC50	4.4	4.4	39550.0	1
SW480 CHEMBL612544	IC50	4.39	4.39	41080.0	1
MCF7 CHEMBL387	IC50	4.32	4.32	47880.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SW-1736	IC50	=	18760.0	nM	4.73	Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay	20451375
HCT-116	IC50	=	21400.0	nM	4.67	Cytotoxicity against human HCT116 cells after 96 hrs by SRB assay	20451375
A549	IC50	=	22360.0	nM	4.65	Cytotoxicity against human A549 cells after 96 hrs by SRB assay	20451375
FaDu	IC50	=	24250.0	nM	4.62	Cytotoxicity against human FADU cells after 96 hrs by SRB assay	20451375
A2780	IC50	=	24820.0	nM	4.61	Cytotoxicity against human A2780 cells after 96 hrs by SRB assay	20451375
HCT-8	IC50	=	25180.0	nM	4.6	Cytotoxicity against human HCT8 cells after 96 hrs by SRB assay	20451375
DLD-1	IC50	=	26320.0	nM	4.58	Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay	20451375
A-431	IC50	=	26710.0	nM	4.57	Cytotoxicity against human A431 cells after 96 hrs by SRB assay	20451375
HT-29	IC50	=	31630.0	nM	4.5	Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay	20451375
NON-PROTEIN TARGET	IC50	=	34660.0	nM	4.46	Cytotoxicity against human A253 cells after 96 hrs by SRB assay	20451375
8505C	IC50	=	39550.0	nM	4.4	Cytotoxicity against human 8505C cells after 96 hrs by SRB assay	20451375
SW480	IC50	=	41080.0	nM	4.39	Cytotoxicity against human SW480 cells after 96 hrs by SRB assay	20451375
MCF7	IC50	=	47880.0	nM	4.32	Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay	20451375
NON-PROTEIN TARGET	IC50	=	51490.0	nM	4.29	Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay	20451375
NON-PROTEIN TARGET	IC50	=	51850.0	nM	4.29	Cytotoxicity against human Liposarcoma cells after 96 hrs by SRB assay	20451375

Literature References

PubMed	DOI	Target Context	# Activities
20451375	10.1016/j.bmcl.2010.04.004	NON-PROTEIN TARGET	3
20451375	10.1016/j.bmcl.2010.04.004	8505C	1
20451375	10.1016/j.bmcl.2010.04.004	A-431	1
20451375	10.1016/j.bmcl.2010.04.004	A549	1
20451375	10.1016/j.bmcl.2010.04.004	A2780	1
20451375	10.1016/j.bmcl.2010.04.004	DLD-1	1
20451375	10.1016/j.bmcl.2010.04.004	FaDu	1
20451375	10.1016/j.bmcl.2010.04.004	HCT-8	1
20451375	10.1016/j.bmcl.2010.04.004	HCT-116	1
20451375	10.1016/j.bmcl.2010.04.004	HT-29	1
20451375	10.1016/j.bmcl.2010.04.004	MCF7	1
20451375	10.1016/j.bmcl.2010.04.004	SW480	1
20451375	10.1016/j.bmcl.2010.04.004	SW-1736	1

Data from ChEMBL 36 via Core Engine