Compound Detail

CHEMBL4100674

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CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@]2(C)CCOC2)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4100674
Phase	Preclinical
Structure Type	MOL
InChI Key	DNXKACKCTLURQN-FZKQIMNGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.9

MW (Da)

3.23

ALogP

HBA

HBD

104.7

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-X-C chemokine receptor type 2 CHEMBL2434	IC50	9.0	7.9	1.0	2

Parameter	Value	Units	Species
Fu	0.036	-	Rattus norvegicus
Fu	0.106	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-X-C chemokine receptor type 2	IC50	=	1.0	nM	9.0	Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombi...	29406702
C-X-C chemokine receptor type 2	IC50	=	158.49	nM	6.8	Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROa...	29406702

PubMed	DOI	Target Context	# Activities
29406702	10.1021/acs.jmedchem.7b01854	C-X-C chemokine receptor type 2	2
29406702	10.1021/acs.jmedchem.7b01854	Blood	2
29406702	10.1021/acs.jmedchem.7b01854	Unchecked	2
29406702	10.1021/acs.jmedchem.7b01854	Brain	2
29406702	10.1021/acs.jmedchem.7b01854	No relevant target	1
29406702	10.1021/acs.jmedchem.7b01854	MDCK-MDR1	1
29406702	10.1021/acs.jmedchem.7b01854	ADMET	1

Data from ChEMBL 36 via Core Engine