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Compound Detail

CHEMBL319047

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N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(-c3ccoc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319047
Phase Preclinical
Structure Type MOL
InChI Key QJVPWUIKUDMGJM-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
4.64
ALogP
3
HBA
3
HBD
92.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17N3O2
MW 355.40
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.47

Activity Summary

Ki 12 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine protease 1
CHEMBL209
 Ki 7.35 7.35 45.0 1
Trypsin
CHEMBL2366
 Ki 7.35 7.35 45.0 1
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 7.04 7.04 91.0 2
Prothrombin
CHEMBL204
 Ki 6.89 6.89 130.0 1
Unchecked
CHEMBL612545
 Ki 6.88 6.88 132.0 1
Tissue-type plasminogen activator
CHEMBL1873
 Ki 6.75 6.75 176.0 2
Kallikrein-1
CHEMBL2319
 Ki 6.58 6.575 265.0 2
Plasminogen
CHEMBL1801
 Ki 6.5 6.495 320.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1777.0 ng.hr.mL-1 Rattus norvegicus
F - % Rattus norvegicus
T1/2 3.0 hr Rattus norvegicus
Vd 21.7 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine protease 1 Ki = 45.0 nM 7.35 Binding affinity against trypsin 15149645
Trypsin Ki = 45.0 nM 7.35 Binding affinity value against trypsin 15582418
Urokinase-type plasminogen activator Ki = 91.0 nM 7.04 Binding affinity towards Urokinase-type plasminogen activator (urokinase) 15149645
Urokinase-type plasminogen activator Ki = 91.0 nM 7.04 Binding affinity value against urokinase plasminogen activator 15582418
Prothrombin Ki = 130.0 nM 6.89 Binding affinity against thrombin 15149645
Unchecked Ki = 132.0 nM 6.88 Binding affinity value against thrombin 15582418
Tissue-type plasminogen activator Ki = 180.0 nM 6.75 Binding affinity towards tissue type plasminogen activator 15149645
Tissue-type plasminogen activator Ki = 176.0 nM 6.75 Binding affinity value against Tissue plasminogen activator 15582418
Kallikrein-1 Ki = 265.0 nM 6.58 Binding affinity value against kallikrein 15582418
Kallikrein-1 Ki = 270.0 nM 6.57 Binding affinity towards P-kallikrein 15149645
Plasminogen Ki = 320.0 nM 6.5 Binding affinity against plasmin 15149645
Plasminogen Ki = 321.0 nM 6.49 Binding affinity value against plasmin 15582418

Literature References

PubMed DOI Target Context # Activities
15582418 10.1016/j.bmcl.2004.10.026 ADMET 5
15149645 10.1016/s0960-894x(04)00530-x Urokinase-type plasminogen activator 1
15149645 10.1016/s0960-894x(04)00530-x Kallikrein-1 1
15149645 10.1016/s0960-894x(04)00530-x Tissue-type plasminogen activator 1
15149645 10.1016/s0960-894x(04)00530-x Serine protease 1 1
15149645 10.1016/s0960-894x(04)00530-x Plasminogen 1
15149645 10.1016/s0960-894x(04)00530-x Prothrombin 1
15582418 10.1016/j.bmcl.2004.10.026 Urokinase-type plasminogen activator 1
15582418 10.1016/j.bmcl.2004.10.026 Tissue-type plasminogen activator 1
15582418 10.1016/j.bmcl.2004.10.026 Unchecked 1
15582418 10.1016/j.bmcl.2004.10.026 Plasminogen 1
15582418 10.1016/j.bmcl.2004.10.026 Kallikrein-1 1
15582418 10.1016/j.bmcl.2004.10.026 Trypsin 1

Data from ChEMBL 36 via Core Engine