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Compound Detail

CHEMBL5172171

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

Basic Information

ChEMBL ID CHEMBL5172171
Phase Preclinical
Structure Type MOL
InChI Key QZPJGKJSIBALSV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
7.00
ALogP
5
HBA
1
HBD
74.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H20N4O
MW 464.53
Aromatic Rings 6
Heavy Atoms 36
NP-Likeness -0.82

Activity Summary

IC50 3 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.02 5.02 9600.0 1
MV4-11
CHEMBL613835
 IC50 4.58 4.58 26100.0 1
CCRF-CEM
CHEMBL382
 IC50 4.48 4.48 33400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 9600.0 nM 5.02 Antiproliferative activity against human K562 cells assessed as reduction in cel... 34731763
MV4-11 IC50 = 26100.0 nM 4.58 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 34731763
CCRF-CEM IC50 = 33400.0 nM 4.48 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 5
34731763 10.1016/j.ejmech.2021.113952 RPMI-8226 4
34731763 10.1016/j.ejmech.2021.113952 SF-539 4
34731763 10.1016/j.ejmech.2021.113952 HT-29 4
34731763 10.1016/j.ejmech.2021.113952 HCC 2998 4
34731763 10.1016/j.ejmech.2021.113952 SW-620 4
34731763 10.1016/j.ejmech.2021.113952 KM12 4
34731763 10.1016/j.ejmech.2021.113952 COLO 205 4
34731763 10.1016/j.ejmech.2021.113952 HCT-15 4
34731763 10.1016/j.ejmech.2021.113952 HCT-116 4
34731763 10.1016/j.ejmech.2021.113952 NCI-H23 4
34731763 10.1016/j.ejmech.2021.113952 NCI-H226 4
34731763 10.1016/j.ejmech.2021.113952 NCI-H322M 4
34731763 10.1016/j.ejmech.2021.113952 NCI-H522 4
34731763 10.1016/j.ejmech.2021.113952 NCI-H460 4
34731763 10.1016/j.ejmech.2021.113952 EKVX 4
34731763 10.1016/j.ejmech.2021.113952 A549 4
34731763 10.1016/j.ejmech.2021.113952 HOP-92 4
34731763 10.1016/j.ejmech.2021.113952 HOP-62 4
34731763 10.1016/j.ejmech.2021.113952 K562 4

Data from ChEMBL 36 via Core Engine