Compound Detail

CHEMBL91636

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CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL91636
Phase	Preclinical
Structure Type	MOL
InChI Key	DONMTDNLNMLOIC-OTWHNJEPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

527.6

MW (Da)

-0.08

ALogP

HBA

HBD

175.4

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H41N5O8
MW	527.62
Aromatic Rings	0
Heavy Atoms	37
NP-Likeness	-0.31

Activity Summary

Ki 15 meas. best 8.96

IC50 2 meas. best 7.17

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	Ki	8.96	8.96	1.1	2
Neutrophil collagenase CHEMBL4588	Ki	8.96	8.96	1.1	1
Matrix metalloproteinase-9 CHEMBL321	Ki	8.92	8.92	1.2	2
Matrilysin CHEMBL4073	Ki	8.82	8.82	1.5	1
Collagenase 3 CHEMBL280	Ki	8.64	8.64	2.3	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332	Ki	8.38	8.38	4.2	2
Stromelysin-1 CHEMBL283	Ki	8.11	8.11	7.8	1
Interstitial collagenase CHEMBL332	Ki	7.89	7.89	13.0	2
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	7.17	7.17	67.0	1
Homo sapiens CHEMBL372	IC50	7.17	7.17	67.0	1
Matrix metalloproteinase-15 CHEMBL2963	Ki	7.15	7.15	71.0	1
Matrix metalloproteinase-16 CHEMBL2200	Ki	6.97	6.97	107.0	1
Matrix metalloproteinase-14 CHEMBL3869	Ki	6.85	6.85	140.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	2080.0	ng.hr.mL-1	Canis lupus familiaris
AUC	1910.0	ng.hr.mL-1	Canis lupus familiaris
CL	4.833	mL.min-1.kg-1	Canis lupus familiaris
Cmax	1264.17	nM	Canis lupus familiaris
F	23.0	%	Canis lupus familiaris
T1/2	1.0	hr	Canis lupus familiaris
T1/2	2.2	hr	Canis lupus familiaris
Tmax	1.25	hr	Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	Ki	=	1.1	nM	8.96	Inhibition of matrix metalloprotease-2	11585440
72 kDa type IV collagenase	Ki	=	1.1	nM	8.96	Inhibition of matrix metalloprotease-2	11472217
Neutrophil collagenase	Ki	=	1.1	nM	8.96	Inhibition of matrix metalloprotease-8	11472217
Matrix metalloproteinase-9	Ki	=	1.2	nM	8.92	Inhibition of human matrix metalloprotease-9	11585440
Matrix metalloproteinase-9	Ki	=	1.2	nM	8.92	In vitro inhibition of human MMP-9.	11472217
Matrilysin	Ki	=	1.5	nM	8.82	Inhibition of matrix metalloprotease-7	11472217
Collagenase 3	Ki	=	2.3	nM	8.64	Inhibition of matrix metalloprotease-13	11472217
Disintegrin and metalloproteinase domain-containing protein 17	Ki	=	4.2	nM	8.38	Inhibition of porcine TNF-alpha converting enzyme(pTACE).	11585440
Disintegrin and metalloproteinase domain-containing protein 17	Ki	=	4.2	nM	8.38	Inhibition of porcine TNF-alpha converting enzyme (pTACE).	11472217
Stromelysin-1	Ki	=	7.8	nM	8.11	Inhibition of human MMP-3.	11472217
Interstitial collagenase	Ki	=	13.0	nM	7.89	In vitro inhibition of human MMP-1.	11472217
Interstitial collagenase	Ki	=	13.0	nM	7.89	Inhibition of human matrix metalloprotease-1	11585440
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	67.0	nM	7.17	Inhibition of LPS-stimulated TNF-alpha release in human whole blood	11472217
Homo sapiens	IC50	=	67.0	nM	7.17	Inhibition of TNF-alpha release in LPS-stimulated human whole blood assay(WBA)	11585440
Matrix metalloproteinase-15	Ki	=	71.0	nM	7.15	Inhibition of matrix metalloprotease-15	11472217
Matrix metalloproteinase-16	Ki	=	107.0	nM	6.97	Inhibition of matrix metalloprotease-16	11472217
Matrix metalloproteinase-14	Ki	=	140.0	nM	6.85	Inhibition of matrix metalloprotease-14	11472217

Literature References

PubMed	DOI	Target Context	# Activities
11472217	10.1021/jm010127e	ADMET	7
11472217	10.1021/jm010127e	Disintegrin and metalloproteinase domain-containing protein 17	3
11585440	10.1021/jm0155502	Homo sapiens	2
11472217	10.1021/jm010127e	Canis familiaris	2
11585440	10.1021/jm0155502	Matrix metalloproteinase-9	1
11585440	10.1021/jm0155502	72 kDa type IV collagenase	1
11472217	10.1021/jm010127e	Interstitial collagenase	1
11472217	10.1021/jm010127e	72 kDa type IV collagenase	1
11472217	10.1021/jm010127e	Stromelysin-1	1
11472217	10.1021/jm010127e	Matrilysin	1
11472217	10.1021/jm010127e	Neutrophil collagenase	1
11472217	10.1021/jm010127e	Matrix metalloproteinase-9	1
11472217	10.1021/jm010127e	Collagenase 3	1
11472217	10.1021/jm010127e	Matrix metalloproteinase-14	1
11472217	10.1021/jm010127e	Matrix metalloproteinase-15	1
11472217	10.1021/jm010127e	Matrix metalloproteinase-16	1
11585440	10.1021/jm0155502	Interstitial collagenase	1
11585440	10.1021/jm0155502	Disintegrin and metalloproteinase domain-containing protein 17	1

Data from ChEMBL 36 via Core Engine