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Compound Detail

CHEMBL149774

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O=c1cc2oc3c([N+](=O)[O-])cccc3nc-2c2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149774
Phase Preclinical
Structure Type MOL
InChI Key IXHUGZIFCYLTSA-UHFFFAOYSA-N
15
Targets
15
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

293.2
MW (Da)
2.75
ALogP
6
HBA
0
HBD
99.1
PSA (Ų)
0.23
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H7N3O4
MW 293.24
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.64

Activity Summary

IC50 15 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-SB
CHEMBL614542
 IC50 7.4 7.4 40.0 1
CCRF-CEM
CHEMBL382
 IC50 7.3 7.3 50.0 1
MOLT-4
CHEMBL614177
 IC50 7.22 7.22 60.0 1
ACHN
CHEMBL614519
 IC50 7.1 7.1 80.0 1
MT4
CHEMBL388
 IC50 7.05 7.05 90.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.0 7.0 100.0 1
5637
CHEMBL612565
 IC50 7.0 7.0 100.0 1
C8166
CHEMBL614533
 IC50 7.0 7.0 100.0 1
G-361
CHEMBL614036
 IC50 6.7 6.7 200.0 1
MCF7
CHEMBL387
 IC50 6.3 6.3 500.0 1
HeLa
CHEMBL399
 IC50 6.3 6.3 500.0 1
HEp-2
CHEMBL614735
 IC50 6.16 6.16 700.0 1
HepG2
CHEMBL395
 IC50 6.05 6.05 900.0 1
Raji
CHEMBL614628
 IC50 6.0 6.0 1000.0 1
HT-29
CHEMBL384
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-SB IC50 = 40.0 nM 7.4 Antitumor activity against human acute B-lymphoblastic CCRF-SB leukemia cells. 12431049
CCRF-CEM IC50 = 50.0 nM 7.3 Antitumor activity against human acute T-lymphoblastic CCRF-CEM leukemia cells. 12431049
MOLT-4 IC50 = 60.0 nM 7.22 Antitumor activity against human acute T-lymphoblastic MOLT-4 leukemia cells. 12431049
ACHN IC50 = 80.0 nM 7.1 Antitumor activity against human renal adenocarcinoma ACHN cells. 12431049
MT4 IC50 = 90.0 nM 7.05 Antitumor activity against CD4+ human acute T-lymphoblastic MT-4 leukemia cells. 12431049
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Antitumor activity against human splenic B-lymphoblastoid Wil-NS cells. 12431049
C8166 IC50 = 100.0 nM 7.0 Antitumor activity against CD4+ human acute T-lymphoblastic C8166 leukemia cells... 12431049
5637 IC50 = 100.0 nM 7.0 Antitumor activity against human bladder carcinoma 5637 cells. 12431049
G-361 IC50 = 200.0 nM 6.7 Antitumor activity against human skin melanoma G361 cells. 12431049
MCF7 IC50 = 500.0 nM 6.3 Antitumor activity against human breast adenocarcinoma MCF-7 cells. 12431049
HeLa IC50 = 500.0 nM 6.3 Antitumor activity against HeLa cervical carcinoma cells. 12431049
HEp-2 IC50 = 700.0 nM 6.16 Antitumor activity against Hep-2 larynx carcinoma cells. 12431049
HepG2 IC50 = 900.0 nM 6.05 Antitumor activity against human hepatocellular carcinoma HepG-2 cells. 12431049
Raji IC50 = 1000.0 nM 6.0 Antitumor activity against human Burkitt lymphoma Raji cells. 12431049
HT-29 IC50 = 2200.0 nM 5.66 Antitumor activity against human colon adenocarcinoma HT-29 cells. 12431049

Literature References

PubMed DOI Target Context # Activities
12431049 10.1021/jm020918w NON-PROTEIN TARGET 1
12431049 10.1021/jm020918w Raji 1
12431049 10.1021/jm020918w MOLT-4 1
12431049 10.1021/jm020918w C8166 1
12431049 10.1021/jm020918w MT4 1
12431049 10.1021/jm020918w CCRF-SB 1
12431049 10.1021/jm020918w CCRF-CEM 1
12431049 10.1021/jm020918w G-361 1
12431049 10.1021/jm020918w MCF7 1
12431049 10.1021/jm020918w HepG2 1
12431049 10.1021/jm020918w ACHN 1
12431049 10.1021/jm020918w 5637 1
12431049 10.1021/jm020918w HT-29 1
12431049 10.1021/jm020918w HeLa 1
12431049 10.1021/jm020918w HEp-2 1

Data from ChEMBL 36 via Core Engine