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Compound Detail

CHEMBL41040

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N=C(N)Nc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41040
Phase Preclinical
Structure Type MOL
InChI Key ZSJNJAJDBNFVCA-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

169.6
MW (Da)
1.65
ALogP
1
HBA
3
HBD
61.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H8ClN3
MW 169.62
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -1.10

Activity Summary

Ki 7 meas. best 6.5
IC50 3 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Ki 6.5 6.495 320.0 2
Solute carrier family 22 member 3
CHEMBL2073673
 IC50 5.55 5.55 2800.0 1
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 5.22 5.2033 6067.4 3
Solute carrier family 22 member 1
CHEMBL5685
 IC50 5.0 5.0 10000.0 1
Solute carrier family 22 member 2
CHEMBL1743122
 IC50 4.72 4.72 18900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Ki = 320.0 nM 6.5 Compound was tested for the inhibition of [3H]GR-65630 binding to 5-hydroxytrypt... 8831767
Serotonin 3 (5-HT3) receptor Ki = 326.0 nM 6.49 Binding affinity to 5-HT3 serotonin receptor in NG 108-15 neuroblastoma glioma c... 11412989
Solute carrier family 22 member 3 IC50 = 2800.0 nM 5.55 Inhibition of human OCT3 expressed in HEK293 cells assessed as decrease in uptak... 28811134
Urokinase-type plasminogen activator Ki = 6070.0 nM 5.22 Inhibition against Urokinase-type plasminogen activator 2231595
Urokinase-type plasminogen activator Ki = 6067.36 nM 5.22 log1/Ki value was calculated against Urokinase-type plasminogen activator 2231595
Urokinase-type plasminogen activator Ki = 6700.0 nM 5.17 In vitro inhibition of HWMT human urokinase Plasminogen activator. 11755349
Solute carrier family 22 member 1 IC50 = 10000.0 nM 5.0 Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptak... 28811134
Solute carrier family 22 member 2 IC50 = 18900.0 nM 4.72 Inhibition of human OCT2 expressed in HEK293 cells assessed as decrease in uptak... 28811134

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
2231595 10.1021/jm00173a008 Urokinase-type plasminogen activator 2
2231595 10.1021/jm00173a008 Serine protease 1 2
28811134 10.1016/j.bmcl.2017.08.008 Unchecked 2
28811134 10.1016/j.bmcl.2017.08.008 Solute carrier family 22 member 3 2
2231595 10.1021/jm00173a008 Tissue-type plasminogen activator 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
28811134 10.1016/j.bmcl.2017.08.008 Solute carrier family 22 member 1 1
28811134 10.1016/j.bmcl.2017.08.008 Solute carrier family 22 member 2 1
2231595 10.1021/jm00173a008 Plasma kallikrein 1
8831767 10.1021/jm9603936 Serotonin 3 (5-HT3) receptor 1
2231595 10.1021/jm00173a008 Prothrombin 1
2231595 10.1021/jm00173a008 Plasminogen 1
11412989 10.1016/s0960-894x(01)00291-8 Serotonin 3 (5-HT3) receptor 1
11755349 10.1016/s0960-894x(01)00701-6 Plasminogen 1
11755349 10.1016/s0960-894x(01)00701-6 Tissue-type plasminogen activator 1
11755349 10.1016/s0960-894x(01)00701-6 Urokinase-type plasminogen activator 1

Data from ChEMBL 36 via Core Engine