Compound Detail

CHEMBL211369

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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL211369
Phase	Preclinical
Structure Type	MOL
InChI Key	CILDPQKNQAUATK-NIWPVQCVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

584.8

MW (Da)

8.29

ALogP

HBA

HBD

100.9

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.86

EC50 3 meas. best 9.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
H9 CHEMBL614806	EC50	9.07	7.785	0.9	2
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	5.86	5.86	1380.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.63	5.63	2330.0	3
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	5.26	5.26	5510.0	1
MT4 CHEMBL388	EC50	5.08	5.08	8300.0	1
Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166	IC50	4.91	4.91	12360.0	1
Human immunodeficiency virus 1 CHEMBL378	IC50	4.72	4.72	19200.0	1
MT4 CHEMBL388	IC50	4.7	4.7	20200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
H9	EC50	=	0.86	nM	9.07	Cytotoxicity against mock-infected human H9 cells	11141100
H9	EC50	=	320.0	nM	6.5	Antiviral activity against HIV1 3B in H9 lymphocytes	16942019
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	1380.0	nM	5.86	Inhibition of TCPTP by pNPP assay	18707891
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	2330.0	nM	5.63	Inhibition of PTP1B by pNPP assay	18707891
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	2330.0	nM	5.63	Inhibition of PTP1B (unknown origin)	-
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	2330.0	nM	5.63	Inhibition of PTP1B (unknown origin)	-
Human immunodeficiency virus type 1 integrase	IC50	=	5510.0	nM	5.26	Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 res...	23046280
MT4	EC50	=	8300.0	nM	5.08	Antiviral activity against HIV1 NL4-3 in MT4 cells	16942019
Tyrosine-protein phosphatase non-receptor type 6	IC50	=	12360.0	nM	4.91	Inhibition of human recombinant SHP1	18707891
Human immunodeficiency virus 1	IC50	=	19200.0	nM	4.72	Antiviral activity against HIV1 3B isolate replication in human H9 cells assesse...	11141100
MT4	IC50	=	20200.0	nM	4.7	Cytotoxicity against human MT4 cells	16942019

PubMed	DOI	Target Context	# Activities
16942019	10.1021/jm0601912	MT4	2
-	10.1007/s00044-010-9529-5	Tyrosine-protein phosphatase non-receptor type 1	2
16942019	10.1021/jm0601912	H9	2
16942019	10.1021/jm0601912	ADMET	2
11141100	10.1021/np990633v	Human immunodeficiency virus 1	1
9748372	10.1021/np9800710	H9	1
9748372	10.1021/np9800710	ADMET	1
9748372	10.1021/np9800710	Human immunodeficiency virus 1	1
11141100	10.1021/np990633v	H9	1
11141100	10.1021/np990633v	ADMET	1
18707891	10.1016/j.bmc.2008.07.080	Tyrosine-protein phosphatase non-receptor type 1	1
18707891	10.1016/j.bmc.2008.07.080	Tyrosine-protein phosphatase non-receptor type 2	1
18707891	10.1016/j.bmc.2008.07.080	Tyrosine-protein phosphatase non-receptor type 6	1
18707891	10.1016/j.bmc.2008.07.080	Receptor-type tyrosine-protein phosphatase F	1
18707891	10.1016/j.bmc.2008.07.080	Receptor-type tyrosine-protein phosphatase alpha	1
18707891	10.1016/j.bmc.2008.07.080	Receptor-type tyrosine-protein phosphatase epsilon	1
18707891	10.1016/j.bmc.2008.07.080	Unchecked	1
23046280	10.1021/jm301226a	Human immunodeficiency virus type 1 integrase	1

Data from ChEMBL 36 via Core Engine