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Compound Detail

CHEMBL4295176

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

Basic Information

ChEMBL ID CHEMBL4295176
Phase Preclinical
Structure Type MOL
InChI Key NBZKHJBPIXOMAL-SEBFSPHVSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

416.2
MW (Da)
-0.77
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.37
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 C13H13IN4O4
MW 416.18
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.76

Activity Summary

IC50 6 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 8.0 8.0 9.9 1
HMEC-1
CHEMBL4296433
 IC50 7.75 7.75 18.0 1
Unchecked
CHEMBL612545
 IC50 7.5 7.5 32.0 1
L1210
CHEMBL386
 IC50 7.25 7.25 56.0 1
CCRF-CEM
CHEMBL382
 IC50 6.92 6.92 120.0 1
HeLa
CHEMBL399
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 9.9 nM 8.0 Antiproliferative activity against HUVEC cells after 4 days by Coulter counter m... 30098481
HMEC-1 IC50 = 18.0 nM 7.75 Antiproliferative activity against HMEC1 cells after 4 days by Coulter counter m... 30098481
Unchecked IC50 = 32.0 nM 7.5 Antiproliferative activity against HELF cells after 4 days by Coulter counter me... 30098481
L1210 IC50 = 56.0 nM 7.25 Antiproliferative activity against mouse L1210 cells after 48 hrs by Coulter cou... 30098481
CCRF-CEM IC50 = 120.0 nM 6.92 Antiproliferative activity against human CEM cells after 72 hrs by Coulter count... 30098481
HeLa IC50 = 180.0 nM 6.75 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 A549 11
30098481 10.1016/j.ejmech.2018.07.062 UACC-62 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