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Compound Detail

CHEMBL4284518

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C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284518
Phase Preclinical
Structure Type MOL
InChI Key BUVPSOFOBSPCHW-OTMMVIPVSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
-1.37
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.50
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 C13H14N4O4
MW 290.28
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.90

Activity Summary

IC50 4 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HMEC-1
CHEMBL4296433
 IC50 7.21 7.21 61.0 1
L1210
CHEMBL386
 IC50 6.42 6.42 380.0 1
CCRF-CEM
CHEMBL382
 IC50 6.15 6.15 710.0 1
HeLa
CHEMBL399
 IC50 6.06 6.06 880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HMEC-1 IC50 = 61.0 nM 7.21 Antiproliferative activity against HMEC1 cells after 4 days by Coulter counter m... 30098481
L1210 IC50 = 380.0 nM 6.42 Antiproliferative activity against mouse L1210 cells after 48 hrs by Coulter cou... 30098481
CCRF-CEM IC50 = 710.0 nM 6.15 Antiproliferative activity against human CEM cells after 72 hrs by Coulter count... 30098481
HeLa IC50 = 880.0 nM 6.06 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 SF-268 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 A549 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 UACC-62 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