Compound Detail

CHEMBL1077302

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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(COC(=O)/C=C/c6ccc(O)cc6)[C@@H]5CC[C@]43C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1077302
Phase	Preclinical
Structure Type	MOL
InChI Key	FWUYLMWSIUOLQP-VHULNFAASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

634.9

MW (Da)

7.15

ALogP

HBA

HBD

124.3

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-15 CHEMBL612263	IC50	5.07	5.07	8570.0	1
A549 CHEMBL392	IC50	4.83	4.83	14640.0	1
SK-MEL-2 CHEMBL614917	IC50	4.71	4.71	19510.0	1
SK-OV-3 CHEMBL614925	IC50	4.47	4.47	33920.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-15	IC50	=	8570.0	nM	5.07	Cytotoxicity against human HCT15 cells by SRB assay	20176479
A549	IC50	=	14640.0	nM	4.83	Cytotoxicity against human A549 cells by SRB assay	20176479
SK-MEL-2	IC50	=	19510.0	nM	4.71	Cytotoxicity against human SK-MEL-2 cells by SRB assay	20176479
SK-OV-3	IC50	=	33920.0	nM	4.47	Cytotoxicity against human SKOV3 cells by SRB assay	20176479

PubMed	DOI	Target Context	# Activities
20176479	10.1016/j.bmcl.2010.01.156	A549	1
20176479	10.1016/j.bmcl.2010.01.156	SK-OV-3	1
20176479	10.1016/j.bmcl.2010.01.156	SK-MEL-2	1
20176479	10.1016/j.bmcl.2010.01.156	HCT-15	1

Data from ChEMBL 36 via Core Engine