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Compound Detail

CHEMBL4437037

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C=C(c1ccc2c(ccn2CO)c1)c1cc(C)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437037
Phase Preclinical
Structure Type MOL
InChI Key VGAAWUYTCYDLAR-UHFFFAOYSA-N
12
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
4.51
ALogP
3
HBA
1
HBD
38.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O
MW 314.39
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.79

Activity Summary

IC50 14 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 8.7 8.7 2.0 1
KB
CHEMBL398
 IC50 8.3 8.3 5.0 1
HepG2
CHEMBL395
 IC50 8.22 8.22 6.0 1
MDA-MB-231
CHEMBL400
 IC50 8.22 8.22 6.0 1
Unchecked
CHEMBL612545
 IC50 8.22 7.4967 6.0 3
HCT-8
CHEMBL613510
 IC50 8.15 8.15 7.0 1
A549
CHEMBL392
 IC50 8.05 8.05 9.0 1
Bel-7402
CHEMBL614279
 IC50 8.0 8.0 10.0 1
K562/VCR
CHEMBL4296450
 IC50 7.51 7.51 31.0 1
L02
CHEMBL4296457
 IC50 7.32 7.32 48.0 1
A549/TR
CHEMBL4483226
 IC50 6.92 6.92 119.0 1
Tubulin
CHEMBL2111354
 IC50 5.68 5.68 2090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 2.0 nM 8.7 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 30530194
KB IC50 = 5.0 nM 8.3 Antiproliferative activity against human KB cells after 72 hrs by MTT assay 30530194
HepG2 IC50 = 6.0 nM 8.22 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 30530194
MDA-MB-231 IC50 = 6.0 nM 8.22 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 30530194
Unchecked IC50 = 6.0 nM 8.22 Antiproliferative activity against human H22 cells after 72 hrs by MTT assay 30530194
HCT-8 IC50 = 7.0 nM 8.15 Antiproliferative activity against human HCT8 cells after 72 hrs by MTT assay 30530194
A549 IC50 = 9.0 nM 8.05 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30530194
Bel-7402 IC50 = 10.0 nM 8.0 Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay 30530194
K562/VCR IC50 = 31.0 nM 7.51 Antiproliferative activity against human VCR-resistant K562/VCR cells after 72 h... 30530194
L02 IC50 = 48.0 nM 7.32 Antiproliferative activity against human LO2 cells after 72 hrs by MTT assay 30530194
Unchecked IC50 = 61.0 nM 7.21 Antiproliferative activity against human ADR-resistant Bel7402/ADR cells after 7... 30530194
Unchecked IC50 = 88.0 nM 7.06 Antiproliferative activity against human taxol-resistant HCT8/T cells after 72 h... 30530194
A549/TR IC50 = 119.0 nM 6.92 Antiproliferative activity against human taxol-resistant A549/TR cells after 72 ... 30530194
Tubulin IC50 = 2090.0 nM 5.68 Inhibition of porcine brain tubulin polymerization preincubated for 30 mins and ... 30530194

Literature References

PubMed DOI Target Context # Activities
30530194 10.1016/j.ejmech.2018.11.070 K562 20
30530194 10.1016/j.ejmech.2018.11.070 Unchecked 9
30530194 10.1016/j.ejmech.2018.11.070 Tubulin 4
30530194 10.1016/j.ejmech.2018.11.070 HUVEC 3
30530194 10.1016/j.ejmech.2018.11.070 HepG2 1
30530194 10.1016/j.ejmech.2018.11.070 KB 1
30530194 10.1016/j.ejmech.2018.11.070 HCT-8 1
30530194 10.1016/j.ejmech.2018.11.070 MDA-MB-231 1
30530194 10.1016/j.ejmech.2018.11.070 L02 1
30530194 10.1016/j.ejmech.2018.11.070 A549 1
30530194 10.1016/j.ejmech.2018.11.070 Bel-7402 1
30530194 10.1016/j.ejmech.2018.11.070 A549/TR 1
30530194 10.1016/j.ejmech.2018.11.070 K562/VCR 1
30530194 10.1016/j.ejmech.2018.11.070 ADMET 1

Data from ChEMBL 36 via Core Engine