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Compound Detail

CHEMBL4788620

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N[C@@H](CCCCNC(=O)c1ccc2nc3c4cccnc4c(=O)cc-3oc2c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4788620
Phase Preclinical
Structure Type MOL
InChI Key PWXZZXFILXVNSF-AWEZNQCLSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
2.15
ALogP
7
HBA
3
HBD
148.4
PSA (Ų)
0.23
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N4O5
MW 420.43
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.29

Activity Summary

IC50 9 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-28
CHEMBL614919
 IC50 8.7 8.7 2.0 1
CCRF-CEM
CHEMBL382
 IC50 8.52 8.52 3.0 1
MCF7
CHEMBL387
 IC50 8.52 8.52 3.0 1
HT-29
CHEMBL384
 IC50 8.4 8.4 4.0 1
HeLa
CHEMBL399
 IC50 8.3 8.3 5.0 1
ACHN
CHEMBL614519
 IC50 8.3 8.3 5.0 1
CCRF-SB
CHEMBL614542
 IC50 8.3 8.3 5.0 1
MT4
CHEMBL388
 IC50 8.22 8.22 6.0 1
G-361
CHEMBL614036
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-28 IC50 = 2.0 nM 8.7 Antiproliferative activity against human SKMEL-28 cells assessed as cell viabili... 31869654
CCRF-CEM IC50 = 3.0 nM 8.52 Antiproliferative activity against human CCRF-CEM cells assessed as cell viabili... 31869654
MCF7 IC50 = 3.0 nM 8.52 Antiproliferative activity against human MCF7 cells assessed as cell viability m... 31869654
HT-29 IC50 = 4.0 nM 8.4 Antiproliferative activity against human HT-29 cells assessed as cell viability ... 31869654
CCRF-SB IC50 = 5.0 nM 8.3 Antiproliferative activity against human CCRF-SB cells assessed as cell viabilit... 31869654
HeLa IC50 = 5.0 nM 8.3 Antiproliferative activity against human HeLa cells assessed as cell viability m... 31869654
ACHN IC50 = 5.0 nM 8.3 Antiproliferative activity against human ACHN cells assessed as cell viability m... 31869654
MT4 IC50 = 6.0 nM 8.22 Antiproliferative activity against human MT-4 cells assessed as cell viability m... 31869654
G-361 IC50 = 6.0 nM 8.22 Antiproliferative activity against human G-361 cells assessed as cell viability ... 31869654

Literature References

PubMed DOI Target Context # Activities
31869654 10.1016/j.ejmech.2019.111960 MCF7 13
31869654 10.1016/j.ejmech.2019.111960 Calf thymus DNA 4
31869654 10.1016/j.ejmech.2019.111960 DNA topoisomerase 2-alpha 3
31869654 10.1016/j.ejmech.2019.111960 DNA 2
31869654 10.1016/j.ejmech.2019.111960 CCRF-CEM 1
31869654 10.1016/j.ejmech.2019.111960 CCRF-SB 1
31869654 10.1016/j.ejmech.2019.111960 MT4 1
31869654 10.1016/j.ejmech.2019.111960 HT-29 1
31869654 10.1016/j.ejmech.2019.111960 HeLa 1
31869654 10.1016/j.ejmech.2019.111960 ACHN 1
31869654 10.1016/j.ejmech.2019.111960 SK-MEL-28 1
31869654 10.1016/j.ejmech.2019.111960 G-361 1
31869654 10.1016/j.ejmech.2019.111960 DNA topoisomerase 2-beta 1

Data from ChEMBL 36 via Core Engine