Compound Detail

CHEMBL473326

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Oc1nc(SCc2ccc(Cl)cc2)nc2c1CCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL473326
Phase	Preclinical
Structure Type	MOL
InChI Key	HKDAECHYHSQLRG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

292.8

MW (Da)

3.62

ALogP

HBA

HBD

46.0

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.16

Ki 1 meas. best 5.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	IC50	6.16	5.5917	700.0	6
Collagenase 3 CHEMBL280	Ki	5.42	5.42	3800.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.19	5.19	6500.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.07	5.07	8600.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.72	4.72	19000.0	1

Parameter	Value	Units	Species
T1/2	0.1733	hr	Homo sapiens
T1/2	0.02167	hr	Mus musculus
T1/2	0.1133	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Collagenase 3	IC50	=	700.0	nM	6.16	Inhibition of full-length recombinant human MMP-13 assessed as bovine type-2 col...	25330343
Collagenase 3	IC50	=	920.0	nM	6.04	Inhibition of human recombinant MMP13 by fluorogenic substrate assay	18364257
Collagenase 3	IC50	=	3357.0	nM	5.47	PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to ident...	-
Collagenase 3	IC50	=	3400.0	nM	5.47	Non-competitive inhibition of full-length recombinant human MMP-13 assessed as f...	25330343
Collagenase 3	IC50	=	3800.0	nM	5.42	Inhibition of human recombinant MMP13 by HxBPyne probe-based competitive activit...	18364257
Collagenase 3	Ki	=	3800.0	nM	5.42	Noncompetitive inhibition of human full length recombinant MMP13 using triple-he...	22018790
Cytochrome P450 2C19	IC50	=	6500.0	nM	5.19	Inhibition of CYP2C19 (unknown origin) using (S)-mephentoin substrate	25330343
Cytochrome P450 1A2	IC50	=	8600.0	nM	5.07	Inhibition of CYP1A2 (unknown origin) using tacrin substrate	25330343
Collagenase 3	IC50	=	10300.0	nM	4.99	Inhibition of human recombinant MMP13 expressed in Escherichia coli	18358729
Cytochrome P450 2C9	IC50	=	19000.0	nM	4.72	Inhibition of CYP2C9 (unknown origin) using diclofenac substrate	25330343

PubMed	DOI	Target Context	# Activities
25330343	10.1021/jm501284e	Collagenase 3	6
18364257	10.1016/j.bmc.2008.03.018	Collagenase 3	5
22018790	10.1016/j.bmcl.2011.09.077	Collagenase 3	3
22018790	10.1016/j.bmcl.2011.09.077	Interstitial collagenase	3
22018790	10.1016/j.bmcl.2011.09.077	Neutrophil collagenase	3
22018790	10.1016/j.bmcl.2011.09.077	Matrix metalloproteinase-14	2
18364257	10.1016/j.bmc.2008.03.018	Neutrophil collagenase	2
25330343	10.1021/jm501284e	Liver microsome	2
18364257	10.1016/j.bmc.2008.03.018	Matrix metalloproteinase-9	2
22018790	10.1016/j.bmcl.2011.09.077	72 kDa type IV collagenase	2
25330343	10.1021/jm501284e	Cytochrome P450 3A4	2
18364257	10.1016/j.bmc.2008.03.018	Stromelysin-2	1
18364257	10.1016/j.bmc.2008.03.018	Disintegrin and metalloproteinase domain-containing protein 8	1
18364257	10.1016/j.bmc.2008.03.018	Stromelysin-3	1
18364257	10.1016/j.bmc.2008.03.018	Matrix metalloproteinase-15	1
18364257	10.1016/j.bmc.2008.03.018	Matrix metalloproteinase-16	1
18364257	10.1016/j.bmc.2008.03.018	Matrix metalloproteinase-24	1
18364257	10.1016/j.bmc.2008.03.018	Stromelysin-1	1
18364257	10.1016/j.bmc.2008.03.018	Disintegrin and metalloproteinase domain-containing protein 10	1
25330343	10.1021/jm501284e	Cytochrome P450 2D6	1

Data from ChEMBL 36 via Core Engine