Compound Detail

CHEMBL76869

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Cc1ccc(CCC[C@H](CP(=O)(O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL76869
Phase	Preclinical
Structure Type	MOL
InChI Key	PNOAVGXEWQIVLB-IZLXSDGUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

542.7

MW (Da)

4.93

ALogP

HBA

HBD

115.7

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	Ki	8.6	7.88	2.5	3
Stromelysin-1 CHEMBL283	Ki	6.56	5.93	277.0	3
Interstitial collagenase CHEMBL332	Ki	5.77	4.8467	1700.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	Ki	=	2.5	nM	8.6	Inhibitory constant against matrix metalloprotease-2	11428927
72 kDa type IV collagenase	Ki	=	2.5	nM	8.6	Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.	-
Stromelysin-1	Ki	=	277.0	nM	6.56	Inhibitory constant against matrix metalloprotease-3	11428927
Stromelysin-1	Ki	=	277.0	nM	6.56	Inhibition of the Stromelysin enzyme was determined from purified NSO cells.	-
72 kDa type IV collagenase	Ki	=	366.0	nM	6.44	Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.	-
Interstitial collagenase	Ki	=	1700.0	nM	5.77	Inhibitory constant against matrix metalloprotease-1	11428927
Interstitial collagenase	Ki	=	17000.0	nM	4.77	Inhibition of the Collagenase enzyme was determined from purified NSO cells.	-
Stromelysin-1	Ki	=	21200.0	nM	4.67	Inhibition of the Stromelysin enzyme was determined from purified NSO cells.	-
Interstitial collagenase	Ki	=	100000.0	nM	4.0	Inhibition of the Collagenase enzyme was determined from purified NSO cells.	-

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(01)80588-6	72 kDa type IV collagenase	2
-	10.1016/S0960-894X(01)80588-6	Stromelysin-1	2
-	10.1016/S0960-894X(01)80588-6	Interstitial collagenase	2
11428927	10.1021/jm001090l	Interstitial collagenase	1
11428927	10.1021/jm001090l	72 kDa type IV collagenase	1
11428927	10.1021/jm001090l	Stromelysin-1	1

Data from ChEMBL 36 via Core Engine