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Compound Detail

CHEMBL1453126

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Cc1cc(C)c2c(N)c3cccc(C)c3nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1453126
Phase Preclinical
Structure Type MOL
InChI Key WRUVTYDQVPMYDZ-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

237.3
MW (Da)
3.29
ALogP
3
HBA
1
HBD
51.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15N3
MW 237.31
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.95

Activity Summary

IC50 6 meas. best 6.46
EC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.46 6.46 350.0 1
MRC5
CHEMBL614181
 IC50 6.05 6.05 900.0 1
Unchecked
CHEMBL612545
 EC50 5.89 5.89 1274.0 1
DNA repair nuclease/redox regulator APEX1
CHEMBL5619
 IC50 5.82 5.3333 1500.0 3
26S proteasome non-ATPase regulatory subunit 14
CHEMBL2007629
 IC50 4.88 4.88 13100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 350.0 nM 6.46 DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro -
MRC5 IC50 = 900.0 nM 6.05 DNDI: Cytotoxicity against human MRC-5 lung fibroblast cells. -
Unchecked EC50 = 1274.0 nM 5.89 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
DNA repair nuclease/redox regulator APEX1 IC50 = 1500.0 nM 5.82 Inhibition of human APE1 expressed in Escherichia coli rosetta using fluorescein... 22455312
DNA repair nuclease/redox regulator APEX1 IC50 = 2100.0 nM 5.68 Inhibition of N-terminal hexa-His tagged human APE1 expressed in Escherichia col... 28161249
26S proteasome non-ATPase regulatory subunit 14 IC50 = 13100.0 nM 4.88 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F... -
DNA repair nuclease/redox regulator APEX1 IC50 = 32000.0 nM 4.5 Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS ass... 22455312

Literature References

PubMed DOI Target Context # Activities
22455312 10.1021/jm201537d DNA repair nuclease/redox regulator APEX1 2
- 10.6019/CHEMBL2094269 MRC5 1
- 10.6019/CHEMBL2094269 Trypanosoma brucei brucei 1
28161249 10.1016/j.bmc.2017.01.028 DNA repair nuclease/redox regulator APEX1 1

Data from ChEMBL 36 via Core Engine