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Compound Detail

CHEMBL104505

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N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(Nc3ncccn3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104505
Phase Preclinical
Structure Type MOL
InChI Key MMMVHDBARFPCLX-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
4
PK Parameters
14
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.91
ALogP
5
HBA
4
HBD
116.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N6O
MW 382.43
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.14

Activity Summary

Ki 12 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 8.7 7.7 2.0 2
Serine protease 1
CHEMBL209
 Ki 7.4 7.4 40.0 1
Trypsin
CHEMBL2366
 Ki 7.4 7.4 40.0 1
Plasminogen
CHEMBL1801
 Ki 7.05 7.05 90.0 2
Kallikrein-1
CHEMBL2319
 Ki 7.0 7.0 100.0 2
Prothrombin
CHEMBL204
 Ki 6.77 6.77 170.0 1
Unchecked
CHEMBL612545
 Ki 6.77 6.77 170.0 1
Tissue-type plasminogen activator
CHEMBL1873
 Ki 6.09 6.09 810.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 53.54 ng.hr.mL-1 Rattus norvegicus
F - % Rattus norvegicus
T1/2 0.6 hr Rattus norvegicus
Vd 37.1 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urokinase-type plasminogen activator Ki = 2.0 nM 8.7 Binding affinity towards Urokinase-type plasminogen activator (urokinase) 15149645
Serine protease 1 Ki = 40.0 nM 7.4 Binding affinity against trypsin 15149645
Trypsin Ki = 40.0 nM 7.4 Binding affinity value against trypsin 15582418
Plasminogen Ki = 90.0 nM 7.05 Binding affinity against plasmin 15149645
Plasminogen Ki = 90.0 nM 7.05 Binding affinity value against plasmin 15582418
Kallikrein-1 Ki = 100.0 nM 7.0 Binding affinity towards P-kallikrein 15149645
Kallikrein-1 Ki = 100.0 nM 7.0 Binding affinity value against kallikrein 15582418
Prothrombin Ki = 170.0 nM 6.77 Binding affinity against thrombin 15149645
Unchecked Ki = 170.0 nM 6.77 Binding affinity value against thrombin 15582418
Urokinase-type plasminogen activator Ki = 200.0 nM 6.7 Binding affinity value against urokinase plasminogen activator 15582418
Tissue-type plasminogen activator Ki = 810.0 nM 6.09 Binding affinity towards tissue type plasminogen activator 15149645
Tissue-type plasminogen activator Ki = 810.0 nM 6.09 Binding affinity value against Tissue plasminogen activator 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
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine