Compound Detail

CHEMBL279786

BATIMASTAT

🧪 Phase II

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🧪 Phase II

CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL279786
Name	BATIMASTAT
Phase	Phase II
Structure Type	MOL
InChI Key	XFILPEOLDIKJHX-QYZOEREBSA-N

Known Names

Batimastat BB-94 BB94

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

477.6

MW (Da)

3.10

ALogP

HBA

HBD

107.5

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

Flags

Natural Product

USAN Stem	-stat
USAN Year	1994

Extended Properties

Molecular Formula	C23H31N3O4S2
MW	477.65
Aromatic Rings	2
Heavy Atoms	32
NP-Likeness	-0.44

Activity Summary

IC50 47 meas. best 9.7

Ki 1 meas. best 9.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	IC50	9.7	8.9767	0.2	6
Interstitial collagenase CHEMBL332	IC50	9.4	8.49	0.4	9
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	9.4	8.615	0.4	2
Interstitial collagenase CHEMBL332	Ki	9.3	9.3	0.5	1
72 kDa type IV collagenase CHEMBL333	IC50	9.3	8.4289	0.5	9
Stromelysin-1 CHEMBL283	IC50	9.25	8.3986	0.6	7
Matrilysin CHEMBL4073	IC50	8.62	7.3333	2.4	3
Matrix metalloproteinase-14 CHEMBL3869	IC50	8.54	7.8033	2.9	6
Collagenase 3 CHEMBL280	IC50	8.3	8.3	5.0	1
Low affinity immunoglobulin epsilon Fc receptor CHEMBL2940	IC50	7.0	7.0	100.0	2
Neutrophil collagenase CHEMBL4588	IC50	6.16	6.16	700.0	1
Snake venom metalloproteinase BaP1 CHEMBL2079851	IC50	5.92	5.92	1200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	IC50	=	0.2	nM	9.7	Activity against Matrix metalloprotease-9 (MMP-9).	9548812
Interstitial collagenase	IC50	=	0.4	nM	9.4	Activity against Matrix metalloprotease-1 (MMP-1).	9548812
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	0.4	nM	9.4	Inhibition of TACE (unknown origin) using fluorogenic LAQAVRSSSR peptide as a su...	-
72 kDa type IV collagenase	IC50	=	0.5	nM	9.3	Inhibition of MMP-2 (unknown origin)	34157437
72 kDa type IV collagenase	IC50	=	0.5	nM	9.3	Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using ...	11229773
Interstitial collagenase	Ki	=	0.5	nM	9.3	Inhibition of human fibroblast collagenase, matrix metalloprotease-1	-
Stromelysin-1	IC50	=	0.56	nM	9.25	Inhibition of human matrix metalloprotease-3 (MMP-3)	12877590
Matrix metalloproteinase-9	IC50	=	0.6	nM	9.22	Inhibition of human matrix metalloprotease-9 (MMP-9)	12877590
Stromelysin-1	IC50	=	0.65	nM	9.19	Activity against Matrix metalloprotease-3 (MMP-3).	9548812
Matrix metalloproteinase-9	IC50	=	0.67	nM	9.17	Inhibition of Matrix metalloprotease-9	11229773
Matrix metalloproteinase-9	IC50	=	0.67	nM	9.17	Inhibition of MMP-9 (unknown origin)	34157437
72 kDa type IV collagenase	IC50	=	0.73	nM	9.14	Inhibition of human matrix metalloprotease-2 (MMP-2)	12877590
Stromelysin-1	IC50	=	0.73	nM	9.14	Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using ...	11229773
Stromelysin-1	IC50	=	0.73	nM	9.14	Inhibition of MMP-3 (unknown origin)	34157437
Interstitial collagenase	IC50	=	0.75	nM	9.12	Inhibition of Matrix metalloprotease-1	11229773
Interstitial collagenase	IC50	=	0.75	nM	9.12	Inhibition of MMP-1 (unknown origin)	34157437
Stromelysin-1	IC50	=	0.75	nM	9.12	In vitro inhibitory activity against human recombinant matrix metalloprotease 3	9873712
72 kDa type IV collagenase	IC50	=	1.0	nM	9.0	Activity against Matrix metalloprotease-2 (MMP-2).	9548812
Matrix metalloproteinase-9	IC50	=	1.0	nM	9.0	Inhibition of MMP-9 (unknown origin)	32224379
Interstitial collagenase	IC50	=	0.99	nM	9.0	Inhibition of human Matrix metalloprotease-1 (MMP-1)	12877590

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
9548812	10.1021/jm970404a	Matrix metalloproteinase-9	1
9873712	10.1016/s0960-894x(98)00597-6	Stromelysin-1	1
9873712	10.1016/s0960-894x(98)00597-6	72 kDa type IV collagenase	1
11229773	10.1016/s0960-894x(00)00719-8	Matrix metalloproteinase-14	1
11229773	10.1016/s0960-894x(00)00719-8	Matrix metalloproteinase-9	1
11229773	10.1016/s0960-894x(00)00719-8	Stromelysin-1	1
11229773	10.1016/s0960-894x(00)00719-8	72 kDa type IV collagenase	1
11229773	10.1016/s0960-894x(00)00719-8	Interstitial collagenase	1
9871622	10.1016/s0960-894x(97)10148-2	Low affinity immunoglobulin epsilon Fc receptor	1
32224379	10.1016/j.ejmech.2020.112260	72 kDa type IV collagenase	1
9548812	10.1021/jm970404a	72 kDa type IV collagenase	1
9548812	10.1021/jm970404a	Interstitial collagenase	1
9548812	10.1021/jm970404a	Matrix metalloproteinase-14	1
-	10.1016/S0960-894X(96)00602-6	Matrilysin	1
-	10.1016/S0960-894X(96)00602-6	Stromelysin-1	1
-	10.1016/S0960-894X(96)00602-6	72 kDa type IV collagenase	1
-	10.1016/S0960-894X(96)00602-6	Interstitial collagenase	1

Data from ChEMBL 36 via Core Engine