Compound Detail

CHEMBL16520

RO-319790

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL16520
Name	RO-319790
Phase	Preclinical
Structure Type	MOL
InChI Key	QRXOZHSEEGNRFC-ZYHUDNBSSA-N

Known Names

Ro-31-9790

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

315.4

MW (Da)

0.82

ALogP

HBA

HBD

107.5

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H29N3O4
MW	315.41
Aromatic Rings	0
Heavy Atoms	22
NP-Likeness	0.53

Activity Summary

IC50 11 meas. best 8.72

Ki 4 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-14 CHEMBL3869	IC50	8.72	8.72	1.9	1
Matrix metalloproteinase-9 CHEMBL321	Ki	8.7	8.7	2.0	1
Interstitial collagenase CHEMBL332	Ki	8.7	8.7	2.0	1
Interstitial collagenase CHEMBL332	IC50	8.52	8.28	3.0	4
72 kDa type IV collagenase CHEMBL333	IC50	8.13	8.13	7.4	1
Matrix metalloproteinase-9 CHEMBL321	IC50	7.92	7.92	12.0	2
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	7.7	7.7	20.0	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	Ki	7.06	7.06	87.0	1
Stromelysin-1 CHEMBL283	Ki	6.51	6.51	310.0	1
Stromelysin-1 CHEMBL283	IC50	6.33	6.33	470.0	1
Unchecked CHEMBL612545	IC50	5.24	5.24	5716.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-14	IC50	=	1.9	nM	8.72	Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (de...	9548812
Interstitial collagenase	Ki	=	2.0	nM	8.7	Inhibition of Matrix metalloprotease-1	11514157
Matrix metalloproteinase-9	Ki	=	2.0	nM	8.7	Inhibition of Matrix metalloprotease-9	11514157
Interstitial collagenase	IC50	=	3.0	nM	8.52	Activity against Matrix metalloprotease-1 (MMP-1).	9548812
Interstitial collagenase	IC50	=	5.0	nM	8.3	Inhibition of matrix metalloprotease-1, Collagenase-1	9871728
Interstitial collagenase	IC50	=	5.012	nM	8.3	Inhibition of human MMP1	17275314
72 kDa type IV collagenase	IC50	=	7.4	nM	8.13	Activity against Matrix metalloprotease-2 (MMP-2).	9548812
Interstitial collagenase	IC50	=	10.0	nM	8.0	Inhibitory activity against MMP-1 (Matrix metalloprotease-1)	10579851
Matrix metalloproteinase-9	IC50	=	12.0	nM	7.92	Activity against Matrix metalloprotease-9 (MMP-9).	9548812
Matrix metalloproteinase-9	IC50	=	12.0	nM	7.92	Inhibition of matrix metalloprotease-9, gelatinase-B	9871728
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	20.0	nM	7.7	Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE)...	10579851
Disintegrin and metalloproteinase domain-containing protein 17	Ki	=	87.0	nM	7.06	Inhibition of TNF-alpha converting enzyme (TACE)	11514157
Stromelysin-1	Ki	=	310.0	nM	6.51	Inhibition of Matrix metalloprotease-3	11514157
Stromelysin-1	IC50	=	470.0	nM	6.33	Inhibition of matrix metalloprotease-3, stromelysin-1	9871728
Unchecked	IC50	=	5716.0	nM	5.24	Compound was evaluated for inhibition of cellular release of TNF-alpha from Mono...	11514157

Literature References

PubMed	DOI	Target Context	# Activities
10579851	10.1021/jm990377j	Disintegrin and metalloproteinase domain-containing protein 17	2
11514157	10.1016/s0960-894x(01)00377-8	Unchecked	1
11514157	10.1016/s0960-894x(01)00377-8	Disintegrin and metalloproteinase domain-containing protein 17	1
11514157	10.1016/s0960-894x(01)00377-8	Interstitial collagenase	1
11514157	10.1016/s0960-894x(01)00377-8	Matrix metalloproteinase-9	1
11514157	10.1016/s0960-894x(01)00377-8	Stromelysin-1	1
11514157	10.1016/s0960-894x(01)00377-8	Mus musculus	1
9548812	10.1021/jm970404a	Matrix metalloproteinase-14	1
9548812	10.1021/jm970404a	Interstitial collagenase	1
9548812	10.1021/jm970404a	72 kDa type IV collagenase	1
9548812	10.1021/jm970404a	Matrix metalloproteinase-9	1
9871728	10.1016/s0960-894x(98)00186-3	Interstitial collagenase	1
9871728	10.1016/s0960-894x(98)00186-3	Stromelysin-1	1
9871728	10.1016/s0960-894x(98)00186-3	Matrix metalloproteinase-9	1
10579851	10.1021/jm990377j	Interstitial collagenase	1
17275314	10.1016/j.bmc.2007.01.011	Interstitial collagenase	1

Data from ChEMBL 36 via Core Engine