Compound Detail

CHEMBL1077307

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C[C@H]1[C@H](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](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@]5(C)CC[C@]43C)[C@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1077307
Phase	Preclinical
Structure Type	MOL
InChI Key	QUBQEEJKZCRIRW-KYTQIEANSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

648.9

MW (Da)

8.13

ALogP

HBA

HBD

124.3

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-15 CHEMBL612263	IC50	5.1	5.1	7880.0	1
A549 CHEMBL392	IC50	5.03	5.03	9430.0	1
SK-MEL-2 CHEMBL614917	IC50	4.92	4.92	12170.0	1
SK-OV-3 CHEMBL614925	IC50	4.84	4.84	14520.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-15	IC50	=	7880.0	nM	5.1	Cytotoxicity against human HCT15 cells by SRB assay	20176479
A549	IC50	=	9430.0	nM	5.03	Cytotoxicity against human A549 cells by SRB assay	20176479
SK-MEL-2	IC50	=	12170.0	nM	4.92	Cytotoxicity against human SK-MEL-2 cells by SRB assay	20176479
SK-OV-3	IC50	=	14520.0	nM	4.84	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