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Compound Detail

CHEMBL4436712

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N#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)C1c1cccc(C#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436712
Phase Preclinical
Structure Type MOL
InChI Key QUAIHKMCMJQGKQ-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

357.8
MW (Da)
4.58
ALogP
4
HBA
1
HBD
82.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H12ClN3O
MW 357.80
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.09

Activity Summary

IC50 10 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 7.3 7.3 49.9 1
PANC-1
CHEMBL614139
 IC50 7.26 7.26 54.9 1
Unchecked
CHEMBL612545
 IC50 7.25 7.2467 55.9 3
518A2
CHEMBL4483222
 IC50 7.22 7.22 60.5 1
HT-29
CHEMBL384
 IC50 7.17 7.17 67.3 1
DLD-1
CHEMBL614285
 IC50 7.16 7.16 69.4 1
HCT-116
CHEMBL394
 IC50 7.13 7.13 73.5 1
EA.hy 926
CHEMBL4296410
 IC50 7.11 7.11 78.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 49.9 nM 7.3 Antiproliferative activity against human A2780 cells after 72 hrs by SRB assay 30503940
PANC-1 IC50 = 54.9 nM 7.26 Antiproliferative activity against human PANC1 cells after 72 hrs by MTT assay 30503940
Unchecked IC50 = 56.7 nM 7.25 Antiproliferative activity against human A2780cis cells after 72 hrs by SRB assa... 30503940
Unchecked IC50 = 55.9 nM 7.25 Antiproliferative activity against human KB-V1/Vbl cells after 72 hrs by MTT ass... 30503940
Unchecked IC50 = 58.1 nM 7.24 Antiproliferative activity against human MCF7/Topo cells after 72 hrs by MTT ass... 30503940
518A2 IC50 = 60.5 nM 7.22 Antiproliferative activity against human 518A2 cells after 72 hrs by MTT assay 30503940
HT-29 IC50 = 67.3 nM 7.17 Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay 30503940
DLD-1 IC50 = 69.4 nM 7.16 Antiproliferative activity against human DLD1 cells after 72 hrs by MTT assay 30503940
HCT-116 IC50 = 73.5 nM 7.13 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30503940
EA.hy 926 IC50 = 78.6 nM 7.11 Antiproliferative activity against human EAhy926 cells after 72 hrs by MTT assay 30503940

Literature References

PubMed DOI Target Context # Activities
30503940 10.1016/j.ejmech.2018.11.055 HT-29 14
30503940 10.1016/j.ejmech.2018.11.055 Chorioallantoic membrane 7
30503940 10.1016/j.ejmech.2018.11.055 518A2 4
30503940 10.1016/j.ejmech.2018.11.055 Unchecked 3
30503940 10.1016/j.ejmech.2018.11.055 A2780 1
30503940 10.1016/j.ejmech.2018.11.055 DLD-1 1
30503940 10.1016/j.ejmech.2018.11.055 EA.hy 926 1
30503940 10.1016/j.ejmech.2018.11.055 PANC-1 1
30503940 10.1016/j.ejmech.2018.11.055 HCT-116 1

Data from ChEMBL 36 via Core Engine