Compound Detail

CHEMBL292426

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C=C(C)[C@@H]1CC[C@]2(COC(=O)C(C)(C)CC(=O)O)CC[C@]3(C)[C@H](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]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL292426
Phase	Preclinical
Structure Type	MOL
InChI Key	JPMAZRHKNWTQTO-XXDHCICXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

699.0

MW (Da)

9.10

ALogP

HBA

HBD

127.2

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 9.06

IC50 2 meas. best 4.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	9.06	9.06	0.9	1
H9 CHEMBL614806	EC50	9.06	9.06	0.9	1
H9 CHEMBL614806	IC50	4.43	4.43	36900.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
H9	EC50	=	0.87	nM	9.06	Evaluated for the anti-HIV activity against HIV-1 replication in H9 lymphocyte c...	11206454
Human immunodeficiency virus 1	EC50	=	0.87	nM	9.06	Concentration required to inhibit 50% of HIV-1 (human immunodeficiency virus-1) ...	15501054
H9	IC50	=	36900.0	nM	4.43	Evaluated for the anti-HIV activity against HIV-1 replication in mock-infected H...	11206454
H9	IC50	=	36900.0	nM	4.43	Concentration required to produce 50% toxicity against mock-infected H9 cells	15501054

PubMed	DOI	Target Context	# Activities
11206454	10.1016/s0960-894x(00)00635-1	H9	2
11206454	10.1016/s0960-894x(00)00635-1	ADMET	1
15501054	10.1016/j.bmcl.2004.09.033	H9	1
15501054	10.1016/j.bmcl.2004.09.033	Human immunodeficiency virus 1	1
15501054	10.1016/j.bmcl.2004.09.033	ADMET	1

Data from ChEMBL 36 via Core Engine