Compound Detail

CHEMBL226630

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NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL226630
Phase	Preclinical
Structure Type	MOL
InChI Key	ARJCBSRIPGJMAD-LLVKDONJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

324.4

MW (Da)

1.90

ALogP

HBA

HBD

131.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bone morphogenetic protein 1 CHEMBL3898	IC50	7.58	7.4333	26.0	3
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	6.05	6.05	900.0	1
3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275	IC50	5.82	5.82	1500.0	1
3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254	IC50	5.75	5.75	1800.0	1
Fibroblast CHEMBL613838	IC50	5.68	5.68	2100.0	1
3',5'-cyclic-AMP phosphodiesterase 4C CHEMBL291	IC50	5.62	5.62	2400.0	1

Parameter	Value	Units	Species
CL	157.0	mL.min-1.kg-1	Rattus norvegicus
CL	35.0	mL.min-1.kg-1	Canis lupus familiaris
Cmax	339.11	nM	Canis lupus familiaris
F	13.0	%	Canis lupus familiaris
T1/2	0.8	hr	Rattus norvegicus
T1/2	1.5	hr	Canis lupus familiaris
T1/2	0.3167	hr	Homo sapiens
T1/2	0.15	hr	Canis lupus familiaris
T1/2	0.03333	hr	Rattus norvegicus
T1/2	0.8	hr	Rattus norvegicus
Tmax	0.5	hr	Canis lupus familiaris
Vd	12.0	L.kg-1	Rattus norvegicus
Vd	4.6	L.kg-1	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bone morphogenetic protein 1	IC50	=	26.0	nM	7.58	Inhibition of human procollagen C-proteinase assessed as [3H]procollagen turnove...	18945617
Bone morphogenetic protein 1	IC50	=	44.0	nM	7.36	Inhibition of human procollagen C-proteinase expressed in CHO cells	17591762
Bone morphogenetic protein 1	IC50	=	44.0	nM	7.36	Inhibition of human procollagen C-proteinase expressed in CHO cells by fluoresce...	18945617
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	900.0	nM	6.05	Inhibition of PDE4D	18945617
3',5'-cyclic-AMP phosphodiesterase 4B	IC50	=	1500.0	nM	5.82	Inhibition of PDE4B	18945617
3',5'-cyclic-AMP phosphodiesterase 4A	IC50	=	1800.0	nM	5.75	Inhibition of PDE4A	18945617
Fibroblast	IC50	=	2100.0	nM	5.68	Reduction in collagen deposition in human fibroblasts after 8 days by HPLC	18945617
3',5'-cyclic-AMP phosphodiesterase 4C	IC50	=	2400.0	nM	5.62	Inhibition of PDE4C	18945617

PubMed	DOI	Target Context	# Activities
18945617	10.1016/j.bmcl.2008.10.036	Canis familiaris	6
18945617	10.1016/j.bmcl.2008.10.036	No relevant target	5
17591762	10.1021/jm061010z	Interstitial collagenase	4
17591762	10.1021/jm061010z	72 kDa type IV collagenase	4
17591762	10.1021/jm061010z	Stromelysin-1	4
17591762	10.1021/jm061010z	Matrix metalloproteinase-9	4
17591762	10.1021/jm061010z	Matrix metalloproteinase-14	4
18945617	10.1016/j.bmcl.2008.10.036	Rattus norvegicus	4
18945617	10.1016/j.bmcl.2008.10.036	Skin	3
18945617	10.1016/j.bmcl.2008.10.036	Fibroblast	3
18945617	10.1016/j.bmcl.2008.10.036	Bone morphogenetic protein 1	2
18945617	10.1016/j.bmcl.2008.10.036	Unchecked	2
18945617	10.1016/j.bmcl.2008.10.036	Liver microsomes	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
17591762	10.1021/jm061010z	No relevant target	2
18945617	10.1016/j.bmcl.2008.10.036	Matrix metalloproteinase-9	1
18945617	10.1016/j.bmcl.2008.10.036	Stromelysin-1	1
18945617	10.1016/j.bmcl.2008.10.036	Interstitial collagenase	1
17591762	10.1021/jm061010z	Fibroblast	1

Data from ChEMBL 36 via Core Engine