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Compound Detail

CHEMBL151423

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O=c1cc2oc3ccccc3nc-2c2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL151423
Phase Preclinical
Structure Type MOL
InChI Key ZCWXAKLJKGJBRM-UHFFFAOYSA-N
23
Targets
72
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

248.2
MW (Da)
2.84
ALogP
4
HBA
0
HBD
56.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H8N2O2
MW 248.24
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.42

Activity Summary

IC50 72 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-SB
CHEMBL614542
 IC50 8.05 8.03 9.0 5
MT4
CHEMBL388
 IC50 8.0 7.95 10.0 6
IMR-32
CHEMBL614585
 IC50 8.0 8.0 10.0 1
ACHN
CHEMBL614519
 IC50 8.0 8.0 10.0 4
5637
CHEMBL612565
 IC50 8.0 8.0 10.0 3
CCRF-CEM
CHEMBL382
 IC50 8.0 8.0 10.0 5
G-361
CHEMBL614036
 IC50 8.0 8.0 10.0 4
ADMET
CHEMBL612558
 IC50 7.7 7.33 20.0 4
DU-145
CHEMBL613508
 IC50 7.4 7.4 40.0 2
SK-MES-1
CHEMBL614923
 IC50 7.4 7.4 40.0 2
HEp-2
CHEMBL614735
 IC50 7.4 7.4 40.0 3
Raji
CHEMBL614628
 IC50 7.4 7.4 40.0 2
MOLT-4
CHEMBL614177
 IC50 7.4 7.4 40.0 3
WIL2-NS
CHEMBL612810
 IC50 7.3 7.3 50.0 3
HepG2
CHEMBL395
 IC50 7.3 7.3 50.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.3 7.3 50.0 1
C8166
CHEMBL614533
 IC50 7.0 7.0 100.0 3
KB
CHEMBL398
 IC50 7.0 7.0 100.0 1
HeLa
CHEMBL399
 IC50 6.7 6.7 200.0 4
HT-29
CHEMBL384
 IC50 6.7 6.625 200.0 4
SK-MEL-28
CHEMBL614919
 IC50 6.68 6.68 210.0 3
MCF7
CHEMBL387
 IC50 6.64 6.14 230.0 4
CRL-7065 cell line
CHEMBL614151
 IC50 6.3 6.3 500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-SB IC50 = 9.0 nM 8.05 Antitumor activity against human acute B-lymphoblastic leukemia CCRF-SB cells 12431048
CCRF-SB IC50 = 9.0 nM 8.05 Concentration required to reduce proliferation of human acute B-lymphoblastic (C... 14761187
CCRF-SB IC50 = 9.0 nM 8.05 Antitumor activity against human acute B-lymphoblastic CCRF-SB leukemia cells. 12431049
MT4 IC50 = 10.0 nM 8.0 Antitumor activity against CD+ human acute T-lymphoblastic leukemia MT-4 cells 12431048
G-361 IC50 = 10.0 nM 8.0 Antitumor activity against human skin melanoma G361 cells. 12431049
ACHN IC50 = 10.0 nM 8.0 Antitumor activity against human renal adenocarcinoma ACHN cells 12431048
5637 IC50 = 10.0 nM 8.0 Antitumor activity against human bladder carcinoma 5637 cells 12431048
G-361 IC50 = 10.0 nM 8.0 Antitumor activity against human skin melanoma G-361 cells 12431048
5637 IC50 = 10.0 nM 8.0 Antitumor activity against human bladder carcinoma 5637 cells. 12431049
5637 IC50 = 10.0 nM 8.0 Antiproliferative activity against human 5637 cell line by MTT assay 16913700
ACHN IC50 = 10.0 nM 8.0 Antiproliferative activity against human ACHN cell line by MTT assay 16913700
G-361 IC50 = 10.0 nM 8.0 Antiproliferative activity against human G361 cell line by MTT assay 16913700
CCRF-CEM IC50 = 10.0 nM 8.0 Antiproliferative activity against human CCRF-CEM cell line by MTT assay 16913700
CCRF-SB IC50 = 10.0 nM 8.0 Antiproliferative activity against human CCRF-SB cell line by MTT assay 16913700
CCRF-CEM IC50 = 10.0 nM 8.0 Antiproliferative activity against human CCRF-CEM cells assessed as cell viabili... 31869654
CCRF-SB IC50 = 10.0 nM 8.0 Antiproliferative activity against human CCRF-SB cells assessed as cell viabilit... 31869654
MT4 IC50 = 10.0 nM 8.0 Antiproliferative activity against human MT-4 cells assessed as cell viability m... 31869654
ACHN IC50 = 10.0 nM 8.0 Antiproliferative activity against human ACHN cells assessed as cell viability m... 31869654
G-361 IC50 = 10.0 nM 8.0 Antiproliferative activity against human G-361 cells assessed as cell viability ... 31869654
CCRF-CEM IC50 = 10.0 nM 8.0 Antitumor activity against human acute T-lymphoblastic leukemia CCRF-CEM cells 12431048

Literature References

PubMed DOI Target Context # Activities
12431048 10.1021/jm020913z ADMET 4
12431048 10.1021/jm020913z NON-PROTEIN TARGET 2
12431048 10.1021/jm020913z MT4 2
12431048 10.1021/jm020913z G-361 1
31869654 10.1016/j.ejmech.2019.111960 G-361 1
12431048 10.1021/jm020913z DU-145 1
12431048 10.1021/jm020913z HT-29 1
12431048 10.1021/jm020913z 5637 1
12431048 10.1021/jm020913z ACHN 1
12431048 10.1021/jm020913z HepG2 1
12431048 10.1021/jm020913z SK-MES-1 1
12431048 10.1021/jm020913z MCF7 1
12431048 10.1021/jm020913z CCRF-CEM 1
12431048 10.1021/jm020913z SK-MEL-28 1
12431048 10.1021/jm020913z C8166 1
12431048 10.1021/jm020913z MOLT-4 1
12431048 10.1021/jm020913z Raji 1
12431048 10.1021/jm020913z WIL2-NS 1
12431048 10.1021/jm020913z HEp-2 1
12431048 10.1021/jm020913z HeLa 1

Data from ChEMBL 36 via Core Engine