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Compound Detail

CHEMBL4276891

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C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cc(Cl)c3c(N)ncnc32)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4276891
Phase Preclinical
Structure Type MOL
InChI Key QXBJHLKMSCVVRS-SEBFSPHVSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

324.7
MW (Da)
-0.72
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13ClN4O4
MW 324.72
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.67

Activity Summary

IC50 6 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HMEC-1
CHEMBL4296433
 IC50 8.46 8.46 3.5 1
HUVEC
CHEMBL613979
 IC50 8.31 8.31 4.9 1
Unchecked
CHEMBL612545
 IC50 8.04 8.04 9.2 1
CCRF-CEM
CHEMBL382
 IC50 7.92 7.92 12.0 1
L1210
CHEMBL386
 IC50 7.85 7.85 14.0 1
HeLa
CHEMBL399
 IC50 7.29 7.29 51.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HMEC-1 IC50 = 3.5 nM 8.46 Antiproliferative activity against HMEC1 cells after 4 days by Coulter counter m... 30098481
HUVEC IC50 = 4.9 nM 8.31 Antiproliferative activity against HUVEC cells after 4 days by Coulter counter m... 30098481
Unchecked IC50 = 9.2 nM 8.04 Antiproliferative activity against HELF cells after 4 days by Coulter counter me... 30098481
CCRF-CEM IC50 = 12.0 nM 7.92 Antiproliferative activity against human CEM cells after 72 hrs by Coulter count... 30098481
L1210 IC50 = 14.0 nM 7.85 Antiproliferative activity against mouse L1210 cells after 48 hrs by Coulter cou... 30098481
HeLa IC50 = 51.0 nM 7.29 Antiproliferative activity against human HeLa cells after 72 hrs by Coulter coun... 30098481

Literature References

PubMed DOI Target Context # Activities
30098481 10.1016/j.ejmech.2018.07.062 CCRF-CEM 12
30098481 10.1016/j.ejmech.2018.07.062 SR 11
30098481 10.1016/j.ejmech.2018.07.062 COLO 205 11
30098481 10.1016/j.ejmech.2018.07.062 NCI-H522 11
30098481 10.1016/j.ejmech.2018.07.062 NCI-H460 11
30098481 10.1016/j.ejmech.2018.07.062 NCI-H322M 11
30098481 10.1016/j.ejmech.2018.07.062 NCI-H23 11
30098481 10.1016/j.ejmech.2018.07.062 NCI-H226 11
30098481 10.1016/j.ejmech.2018.07.062 HOP-92 11
30098481 10.1016/j.ejmech.2018.07.062 HOP-62 11
30098481 10.1016/j.ejmech.2018.07.062 EKVX 11
30098481 10.1016/j.ejmech.2018.07.062 UACC-62 11
30098481 10.1016/j.ejmech.2018.07.062 KM12 11
30098481 10.1016/j.ejmech.2018.07.062 RPMI-8226 11
30098481 10.1016/j.ejmech.2018.07.062 MOLT-4 11
30098481 10.1016/j.ejmech.2018.07.062 K562 11
30098481 10.1016/j.ejmech.2018.07.062 HL-60(TB) 11
30098481 10.1016/j.ejmech.2018.07.062 HCC 2998 11
30098481 10.1016/j.ejmech.2018.07.062 HCT-15 11
30098481 10.1016/j.ejmech.2018.07.062 HCT-116 11

Data from ChEMBL 36 via Core Engine