Compound Detail

CHEMBL310494

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CC1(C)Oc2ccc3cc(CBr)c(=O)oc3c2[C@@H](OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL310494
Phase	Preclinical
Structure Type	MOL
InChI Key	OSKOMDXPCLXILM-QMYDHGACSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

715.6

MW (Da)

5.60

ALogP

HBA

HBD

144.6

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.23

IC50 1 meas. best 5.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	7.23	7.23	59.0	1
H9 CHEMBL614806	EC50	7.07	7.07	85.4	1
H9 CHEMBL614806	IC50	5.47	5.47	3380.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	59.0	nM	7.23	Concentration required to inhibit HIV-1 replication in acutely infected H9 lymph...	14736256
H9	EC50	=	85.4	nM	7.07	Inhibitory concentration against HIV-1 replication in acutely infected H9 lympho...	11527717
H9	IC50	=	3380.0	nM	5.47	Inhibitory concentration required to inhibit uninfected H9 cell growth by 50%	11527717

PubMed	DOI	Target Context	# Activities
11527717	10.1016/s0960-894x(01)00437-1	H9	2
14736256	10.1021/jm030416y	H9	1
14736256	10.1021/jm030416y	Human immunodeficiency virus 1	1
14736256	10.1021/jm030416y	ADMET	1
11527717	10.1016/s0960-894x(01)00437-1	ADMET	1

Data from ChEMBL 36 via Core Engine