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Compound Detail

CHEMBL149317

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O=c1cc2oc3ccccc3nc-2c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149317
Phase Preclinical
Structure Type MOL
InChI Key LXARMRGJFVAFPR-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

247.2
MW (Da)
3.45
ALogP
3
HBA
0
HBD
43.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H9NO2
MW 247.25
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.19

Activity Summary

IC50 9 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEp-2
CHEMBL614735
 IC50 5.85 5.85 1400.0 1
MCF7
CHEMBL387
 IC50 5.5 5.5 3200.0 1
ACHN
CHEMBL614519
 IC50 5.44 5.44 3600.0 1
CCRF-SB
CHEMBL614542
 IC50 5.44 5.44 3600.0 1
5637
CHEMBL612565
 IC50 5.3 5.3 5000.0 1
HepG2
CHEMBL395
 IC50 5.28 5.28 5200.0 1
HeLa
CHEMBL399
 IC50 5.09 5.09 8200.0 1
MOLT-4
CHEMBL614177
 IC50 5.0 5.0 10000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEp-2 IC50 = 1400.0 nM 5.85 Antitumor activity against Hep-2 larynx carcinoma cells. 12431049
MCF7 IC50 = 3200.0 nM 5.5 Antitumor activity against human breast adenocarcinoma MCF-7 cells. 12431049
CCRF-SB IC50 = 3600.0 nM 5.44 Antitumor activity against human acute B-lymphoblastic CCRF-SB leukemia cells. 12431049
ACHN IC50 = 3600.0 nM 5.44 Antitumor activity against human renal adenocarcinoma ACHN cells. 12431049
5637 IC50 = 5000.0 nM 5.3 Antitumor activity against human bladder carcinoma 5637 cells. 12431049
HepG2 IC50 = 5200.0 nM 5.28 Antitumor activity against human hepatocellular carcinoma HepG-2 cells. 12431049
HeLa IC50 = 8200.0 nM 5.09 Antitumor activity against HeLa cervical carcinoma cells. 12431049
MOLT-4 IC50 = 10000.0 nM 5.0 Antitumor activity against human acute T-lymphoblastic MOLT-4 leukemia cells. 12431049
NON-PROTEIN TARGET IC50 = 19000.0 nM 4.72 Antitumor activity against human splenic B-lymphoblastoid Wil-NS 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