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Compound Detail

CHEMBL5186373

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N#Cc1c(-c2ccco2)nc2c(c(-c3ccccc3)nn2-c2ccccc2)c1-c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5186373
Phase Preclinical
Structure Type MOL
InChI Key VBKLVJFOFLYAFP-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
6.59
ALogP
6
HBA
1
HBD
87.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H18N4O2
MW 454.49
Aromatic Rings 6
Heavy Atoms 35
NP-Likeness -1.06

Activity Summary

IC50 6 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.38 5.38 4200.0 1
KOPN-8
CHEMBL4296456
 IC50 5.0 5.0 10000.0 1
ML-2
CHEMBL614356
 IC50 4.89 4.89 12800.0 1
MV4-11
CHEMBL613835
 IC50 4.86 4.86 13800.0 1
RS4-11
CHEMBL2366159
 IC50 4.82 4.82 15100.0 1
CCRF-CEM
CHEMBL382
 IC50 4.62 4.62 23900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 4200.0 nM 5.38 Antiproliferative activity against human K562 cells assessed as reduction in cel... 34731763
KOPN-8 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human KOPN-8 cells assessed as reduction in c... 34731763
ML-2 IC50 = 12800.0 nM 4.89 Antiproliferative activity against human ML-2 cells assessed as reduction in cel... 34731763
MV4-11 IC50 = 13800.0 nM 4.86 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 34731763
RS4-11 IC50 = 15100.0 nM 4.82 Antiproliferative activity against human RS4-11 cells assessed as reduction in c... 34731763
CCRF-CEM IC50 = 23900.0 nM 4.62 Antiproliferative activity against human CEM cells assessed as reduction in cell... 34731763

Literature References

PubMed DOI Target Context # Activities
34731763 10.1016/j.ejmech.2021.113952 CCRF-CEM 2
34731763 10.1016/j.ejmech.2021.113952 K562 2
34731763 10.1016/j.ejmech.2021.113952 A549 1
34731763 10.1016/j.ejmech.2021.113952 Tyrosine-protein kinase ABL1 1
34731763 10.1016/j.ejmech.2021.113952 KM12 1
34731763 10.1016/j.ejmech.2021.113952 COLO 205 1
34731763 10.1016/j.ejmech.2021.113952 HCT-15 1
34731763 10.1016/j.ejmech.2021.113952 HCT-116 1
34731763 10.1016/j.ejmech.2021.113952 NCI-H226 1
34731763 10.1016/j.ejmech.2021.113952 NCI-H322M 1
34731763 10.1016/j.ejmech.2021.113952 NCI-H522 1
34731763 10.1016/j.ejmech.2021.113952 NCI-H460 1
34731763 10.1016/j.ejmech.2021.113952 EKVX 1
34731763 10.1016/j.ejmech.2021.113952 HOP-92 1
34731763 10.1016/j.ejmech.2021.113952 HOP-62 1
34731763 10.1016/j.ejmech.2021.113952 SR 1
34731763 10.1016/j.ejmech.2021.113952 HL-60(TB) 1
34731763 10.1016/j.ejmech.2021.113952 MOLT-4 1
34731763 10.1016/j.ejmech.2021.113952 RPMI-8226 1
34731763 10.1016/j.ejmech.2021.113952 RS4-11 1

Data from ChEMBL 36 via Core Engine