Compound Detail

CHEMBL58884

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CC(C)=CCCC1=CCc2c(O)ccc(O)c2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL58884
Phase	Preclinical
Structure Type	MOL
InChI Key	GEOGVWFVOHPTNF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

244.3

MW (Da)

3.87

ALogP

HBA

HBD

40.5

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	5.68	5.68	2100.0	1
HT-29 CHEMBL384	IC50	5.31	5.31	4900.0	1
A549 CHEMBL392	IC50	5.31	5.31	4900.0	1
SK-MEL-28 CHEMBL614919	IC50	5.31	5.31	4900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	2100.0	nM	5.68	Cytotoxicity was measured against neoplastic cultured P-388 cells of murine leuk...	-
A549	IC50	=	4900.0	nM	5.31	Cytotoxicity was measured against neoplastic cultured A-549 cells of human lung ...	-
HT-29	IC50	=	4900.0	nM	5.31	Cytotoxicity was measured against neoplastic cultured HT-29 cells of human colon...	-
SK-MEL-28	IC50	=	4900.0	nM	5.31	Cytotoxicity was measured against neoplastic cultured MEL-28 cells of malign hum...	-

PubMed	DOI	Target Context	# Activities
24291042	10.1016/j.bmcl.2013.11.014	Human immunodeficiency virus type 1 integrase	2
-	10.1016/0960-894X(96)00326-5	P388	1
-	10.1016/0960-894X(96)00326-5	A549	1
-	10.1016/0960-894X(96)00326-5	HT-29	1
-	10.1016/0960-894X(96)00326-5	SK-MEL-28	1
24291042	10.1016/j.bmcl.2013.11.014	ADMET	1
24291042	10.1016/j.bmcl.2013.11.014	Human immunodeficiency virus 1	1

Data from ChEMBL 36 via Core Engine