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Compound Detail

CHEMBL4798567

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Cc1cc(-c2cccc(-c3c[nH]c4ccccc34)n2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798567
Phase Preclinical
Structure Type MOL
InChI Key AVGQTWOLZMJAPH-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
5.75
ALogP
2
HBA
1
HBD
41.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17N3
MW 335.41
Aromatic Rings 5
Heavy Atoms 26
NP-Likeness -0.50

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K-562R
CHEMBL4296447
 IC50 8.7 8.7 2.0 1
HCT-116
CHEMBL394
 IC50 8.66 8.66 2.2 1
MIA PaCa-2
CHEMBL614725
 IC50 8.44 8.44 3.6 1
K562
CHEMBL385
 IC50 8.35 8.35 4.5 1
A549
CHEMBL392
 IC50 8.1 8.1 8.0 1
HT-29
CHEMBL384
 IC50 8.04 8.04 9.1 1
MCF7
CHEMBL387
 IC50 8.0 8.0 10.1 1
Unchecked
CHEMBL612545
 IC50 6.94 6.9 114.0 2
Tubulin
CHEMBL2095182
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K-562R IC50 = 2.0 nM 8.7 Antiproliferative activity against human K562R cells assessed as cell viability ... 33038796
HCT-116 IC50 = 2.2 nM 8.66 Antiproliferative activity against human HCT116 cells assessed as cell viability... 33038796
MIA PaCa-2 IC50 = 3.6 nM 8.44 Antiproliferative activity against human MiaPaca2 cells assessed as cell viabili... 33038796
K562 IC50 = 4.5 nM 8.35 Antiproliferative activity against human K562 cells assessed as cell viability a... 33038796
A549 IC50 = 8.0 nM 8.1 Antiproliferative activity against human A549 cells assessed as cell viability a... 33038796
HT-29 IC50 = 9.1 nM 8.04 Antiproliferative activity against human HT-29 cells assessed as cell viability ... 33038796
MCF7 IC50 = 10.1 nM 8.0 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 33038796
Unchecked IC50 = 114.0 nM 6.94 Cytotoxicity against PHA-activated human peripheral blood lymphocytes assessed a... 33038796
Unchecked IC50 = 137.0 nM 6.86 Cytotoxicity against human peripheral blood lymphocytes assessed as cell viabili... 33038796
Tubulin IC50 = 5000.0 nM 5.3 Inhibition of tubulin polymerization (unknown origin) assessed as microtubule as... 33038796

Literature References

PubMed DOI Target Context # Activities
33038796 10.1016/j.ejmech.2020.112873 K562 14
33038796 10.1016/j.ejmech.2020.112873 Tubulin 3
33038796 10.1016/j.ejmech.2020.112873 Unchecked 2
33038796 10.1016/j.ejmech.2020.112873 HCT-116 1
33038796 10.1016/j.ejmech.2020.112873 K-562R 1
33038796 10.1016/j.ejmech.2020.112873 MIA PaCa-2 1
33038796 10.1016/j.ejmech.2020.112873 A549 1
33038796 10.1016/j.ejmech.2020.112873 MCF7 1
33038796 10.1016/j.ejmech.2020.112873 HT-29 1

Data from ChEMBL 36 via Core Engine