Compound Detail

CHEMBL3138187

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CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3138187
Phase	Preclinical
Structure Type	MOL
InChI Key	VOJOOGPALCATLT-VLFRDNTJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

767.9

MW (Da)

12.75

ALogP

HBA

HBD

115.1

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C45H60Cl2O6
MW	767.88
Aromatic Rings	2
Heavy Atoms	53
NP-Likeness	1.32

Activity Summary

EC50 51 meas. best 5.77

IC50 16 meas. best 6.58

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 1 CHEMBL2413	IC50	6.58	6.58	260.0	1
ADMET CHEMBL612558	IC50	6.12	5.615	760.0	2
Human immunodeficiency virus type 1 protease CHEMBL243	IC50	5.82	5.82	1500.0	1
Human immunodeficiency virus CHEMBL613758	EC50	5.77	4.9919	1700.0	16
MT4 CHEMBL388	IC50	5.75	5.575	1800.0	2
CEM-SS CHEMBL614548	EC50	5.7	5.2692	2000.0	12
CCRF-CEM CHEMBL382	IC50	5.52	5.52	3000.0	1
MT4 CHEMBL388	EC50	5.52	5.2067	3000.0	9
Unchecked CHEMBL612545	EC50	5.52	5.405	3000.0	2
MT2 CHEMBL614184	EC50	5.47	5.19	3400.0	3
T-cell surface glycoprotein CD4 CHEMBL2754	EC50	5.4	5.4	4000.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.4	5.28	4000.0	2
Unchecked CHEMBL612545	IC50	5.3	5.025	5000.0	2
CEM-SS CHEMBL614548	IC50	5.28	5.28	5300.0	1
BxT CHEMBL614366	EC50	5.21	5.21	6100.0	1
B(EBV+) CHEMBL614797	EC50	5.18	5.18	6600.0	1
U-937 CHEMBL612794	EC50	5.13	5.13	7400.0	1
M CHEMBL614115	EC50	4.71	4.71	19700.0	1
Human immunodeficiency virus 2 CHEMBL380	EC50	4.65	4.65	22500.0	1
MOLT-4 CHEMBL614177	IC50	4.6	4.6	25000.0	2
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	4.6	4.6	25000.0	1
Homo sapiens CHEMBL372	IC50	4.48	4.48	33000.0	1
PBL CHEMBL614233	EC50	4.35	4.35	44800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 1	IC50	=	260.0	nM	6.58	Inhibition of RANTES-induced migration of human embryonic kidney (CCR1/HEK) cell...	11140734
ADMET	IC50	=	760.0	nM	6.12	Compound was evaluated for the inhibition of RANTES-induced migration of human m...	11140734
Human immunodeficiency virus type 1 protease	IC50	=	1500.0	nM	5.82	Inhibition of HIV -1 protease	7853337
Human immunodeficiency virus	EC50	=	1700.0	nM	5.77	Effective concentration required for antiviral activity against HIV strain RF by...	7932526
MT4	IC50	=	1800.0	nM	5.75	Viral cytopathicity against HIV -I (HTLV-IIIb) strain determined in MT-4 cells	7853337
CEM-SS	EC50	=	2000.0	nM	5.7	Tested for the antiviral activity against CEM-SS cells infected with HIV-1 (RF);...	-
Human immunodeficiency virus	EC50	=	2100.0	nM	5.68	Effective concentration required for antiviral activity against HIV strain MCK b...	7932526
Human immunodeficiency virus	EC50	=	2200.0	nM	5.66	Effective concentration required for antiviral activity against HIV strain G by ...	7932526
CEM-SS	EC50	=	3000.0	nM	5.52	Tested for the antiviral activity against CEM-SS cells infected with HIV-1 (IIIb...	-
MT4	EC50	=	3000.0	nM	5.52	Tested for inhibition of cytopathic effect of HIV-1 IIIB in MT-4 cells	11086716
MT4	EC50	=	3000.0	nM	5.52	Effective concentration of compound required to reduce the cytopathic effect of ...	10999491
CCRF-CEM	IC50	=	3000.0	nM	5.52	Viral cytopathicity against HIV -I (HTLV-IIIb) strain determined in CEM cells	7853337
CEM-SS	EC50	=	3000.0	nM	5.52	Effective concentration against HIV-1RF induced cytopathicity in CEM-SS cells	8558520
MT4	EC50	=	3000.0	nM	5.52	The compound was evaluated for inhibition of cytopathic effect of HIV-1 IIIB in ...	10346929
Unchecked	EC50	=	3000.0	nM	5.52	In vitro inhibition of cytopathic effect was determined against HIV-1 IIIB in MT...	11262081
MT2	EC50	=	3400.0	nM	5.47	Effective concentration required for antiviral activity against HIV strain IIIB ...	7932526
CEM-SS	EC50	=	3400.0	nM	5.47	Inhibitory activity against cytopathic effect of HIV-IIIB strain in CEM-SS cells...	9871550
T-cell surface glycoprotein CD4	EC50	=	4000.0	nM	5.4	In vitro inhibition of cytopathic effect was determined against HIV-2 ROD in MT-...	11262081
MT4	IC50	=	4000.0	nM	5.4	Viral cytopathicity against HIV -2 (LAV-2 rod)strain determined in MT-4 cells	7853337
MT4	EC50	=	4000.0	nM	5.4	Tested for inhibition of cytopathic effect of HIV-2ROD in MT-4 cells	11086716

Literature References

PubMed	DOI	Target Context	# Activities
7932526	10.1021/jm00045a008	Human immunodeficiency virus	16
-	10.1016/S0960-894X(00)80053-0	CEM-SS	9
7853337	10.1021/jm00003a007	HEL	8
-	10.1016/S0960-894X(00)80053-0	MT2	6
-	10.1016/S0960-894X(00)80053-0	MT4	6
9871550	10.1016/s0960-894x(98)00121-8	CEM-SS	4
7853337	10.1021/jm00003a007	MT4	3
11086716	10.1016/s0960-894x(00)00515-1	MT4	3
10999491	10.1016/s0960-894x(00)00417-0	MT4	3
10346929	10.1021/jm980727m	MT4	3
-	10.1016/S0960-894X(00)80053-0	NON-PROTEIN TARGET	3
-	10.1016/S0960-894X(00)80053-0	Unchecked	3
7853337	10.1021/jm00003a007	Homo sapiens	2
7932526	10.1021/jm00045a008	CEM-SS	2
8558520	10.1021/jm950666h	CEM-SS	2
10346929	10.1021/jm980727m	CEM-SS	2
7853337	10.1021/jm00003a007	MOLT-4	2
10999491	10.1016/s0960-894x(00)00417-0	CEM-SS	2
7853337	10.1021/jm00003a007	CCRF-CEM	2
11086716	10.1016/s0960-894x(00)00515-1	CEM-SS	2

Data from ChEMBL 36 via Core Engine