Compound Detail

CHEMBL292313

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CCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL292313
Phase	Preclinical
Structure Type	MOL
InChI Key	GWXMWHCYBJJJND-GDBMZVCRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.5

MW (Da)

2.53

ALogP

HBA

HBD

107.5

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	9.15	9.15	0.7	1
Stromelysin-1 CHEMBL283	IC50	7.0	7.0	100.0	1
Interstitial collagenase CHEMBL332	IC50	7.0	7.0	100.0	2
Matrilysin CHEMBL4073	IC50	6.3	6.3	500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	0.7	nM	9.15	Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP...	-
Interstitial collagenase	IC50	=	100.0	nM	7.0	Inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)	-
Stromelysin-1	IC50	=	100.0	nM	7.0	Inhibition of human recombinant stromelysin (MMP-3, HFS)	-
Interstitial collagenase	IC50	=	100.0	nM	7.0	Inhibition of human MMP1	17275314
Matrilysin	IC50	=	500.0	nM	6.3	50% inhibition of human recombinant Matrilysin	-

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(96)00602-6	Interstitial collagenase	1
-	10.1016/S0960-894X(96)00602-6	72 kDa type IV collagenase	1
-	10.1016/S0960-894X(96)00602-6	Stromelysin-1	1
-	10.1016/S0960-894X(96)00602-6	Matrilysin	1
17275314	10.1016/j.bmc.2007.01.011	Interstitial collagenase	1

Data from ChEMBL 36 via Core Engine