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Compound Detail

CHEMBL603656

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Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL603656
Phase Preclinical
Structure Type MOL
InChI Key KOTGODCEORJYIF-QAQDUYKDSA-N
2
Targets
2
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
3.00
ALogP
7
HBA
2
HBD
122.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25FN6O3
MW 452.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.71

Activity Summary

IC50 1 meas. best 5.22
Ki 1 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 Ki 8.36 8.36 4.4 1
Organic anion transporter 3
CHEMBL1641348
 IC50 5.22 5.22 6000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 14.0 mL.min-1.kg-1 Rattus norvegicus
CL 14.0 mL.min-1.kg-1 Rattus norvegicus
F 100.0 % Rattus norvegicus
F 100.0 % Rattus norvegicus
T1/2 2.8 hr Rattus norvegicus
T1/2 67.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 Ki = 4.4 nM 8.36 Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cl... 20005097
Organic anion transporter 3 IC50 = 6000.0 nM 5.22 Inhibition of human OAT3 expressed in HEK cells assessed as reduction of [3H]-es... 26653735

Literature References

PubMed DOI Target Context # Activities
20005097 10.1016/j.bmcl.2009.11.081 Rattus norvegicus 6
20005097 10.1016/j.bmcl.2009.11.081 ADMET 3
26653735 10.1021/acs.jmedchem.5b01434 Rattus norvegicus 2
20005097 10.1016/j.bmcl.2009.11.081 Matrilysin 1
20005097 10.1016/j.bmcl.2009.11.081 Matrix metalloproteinase-26 1
20005097 10.1016/j.bmcl.2009.11.081 Matrix metalloproteinase-25 1
20005097 10.1016/j.bmcl.2009.11.081 Matrix metalloproteinase-24 1
20005097 10.1016/j.bmcl.2009.11.081 Matrix metalloproteinase-16 1
20005097 10.1016/j.bmcl.2009.11.081 Matrix metalloproteinase-15 1
20005097 10.1016/j.bmcl.2009.11.081 Macrophage metalloelastase 1
20005097 10.1016/j.bmcl.2009.11.081 Neutrophil collagenase 1
20005097 10.1016/j.bmcl.2009.11.081 Matrix metalloproteinase-14 1
20005097 10.1016/j.bmcl.2009.11.081 Matrix metalloproteinase-9 1
20005097 10.1016/j.bmcl.2009.11.081 Collagenase 3 1
20005097 10.1016/j.bmcl.2009.11.081 Stromelysin-1 1
20005097 10.1016/j.bmcl.2009.11.081 72 kDa type IV collagenase 1
20005097 10.1016/j.bmcl.2009.11.081 Interstitial collagenase 1
20005097 10.1016/j.bmcl.2009.11.081 Unchecked 1
20005097 10.1016/j.bmcl.2009.11.081 A disintegrin and metalloproteinase with thrombospondin motifs 4 1
20005097 10.1016/j.bmcl.2009.11.081 A disintegrin and metalloproteinase with thrombospondin motifs 5 1

Data from ChEMBL 36 via Core Engine