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Compound Detail

CHEMBL387940

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CN(/N=N/c1nc(OCc2ccccc2)c2nc[nH]c2n1)C(=O)Oc1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387940
Phase Preclinical
Structure Type MOL
InChI Key YUJWQSHNZAQYRG-OCEACIFDSA-N
4
Targets
10
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
3.97
ALogP
10
HBA
1
HBD
161.1
PSA (Ų)
0.25
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N8O5
MW 448.40
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.91

Activity Summary

IC50 10 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.96 5.96 1100.0 1
NCI
CHEMBL614877
 IC50 5.1 5.0143 8000.0 7
Non-small cell lung cancer cell line
CHEMBL615002
 IC50 4.96 4.96 11000.0 1
carcinoma cell line
CHEMBL614380
 IC50 4.92 4.92 12000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3833 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1100.0 nM 5.96 Antitumor activity against human LOX IMV1 cells 15615536
NCI IC50 = 8000.0 nM 5.1 Antitumor activity against NCI human melanoma cell line panel 15615536
NCI IC50 = 9000.0 nM 5.05 Antitumor activity against human NCI colon cancer cell line panel 15615536
NCI IC50 = 9000.0 nM 5.05 Antitumor activity against human NCI CNS cancer cell line panel 15615536
NCI IC50 = 9000.0 nM 5.05 Antitumor activity against human NCI renal cancer cell line panel 15615536
NCI IC50 = 10000.0 nM 5.0 Antitumor activity against human NCI prostate cancer cell line panel 15615536
NCI IC50 = 10000.0 nM 5.0 Antitumor activity against human NCI breast cancer cell line panel 15615536
Non-small cell lung cancer cell line IC50 = 11000.0 nM 4.96 Antitumor activity against human NCI non-small cell lung cancer cell line panel 15615536
carcinoma cell line IC50 = 12000.0 nM 4.92 Antitumor activity against human NCI ovarian carcinoma cell line panel 15615536
NCI IC50 = 14000.0 nM 4.85 Antitumor activity against human NCI leukemia cell line panel 15615536

Literature References

PubMed DOI Target Context # Activities
15615536 10.1021/jm049556d NCI 21
15615536 10.1021/jm049556d NON-PROTEIN TARGET 6
15615536 10.1021/jm049556d NCI-H460 4
15615536 10.1021/jm049556d MCF7 4
15615536 10.1021/jm049556d SF-268 4
15615536 10.1021/jm049556d carcinoma cell line 3
15615536 10.1021/jm049556d NCI-H322M 3
15615536 10.1021/jm049556d NCI-H23 3
15615536 10.1021/jm049556d EKVX 3
15615536 10.1021/jm049556d A549 3
15615536 10.1021/jm049556d SR 3
15615536 10.1021/jm049556d RPMI-8226 3
15615536 10.1021/jm049556d K562 3
15615536 10.1021/jm049556d HL-60 3
15615536 10.1021/jm049556d T47D 3
15615536 10.1021/jm049556d UACC-257 3
15615536 10.1021/jm049556d Non-small cell lung cancer cell line 3
15615536 10.1021/jm049556d HOP-62 3
15615536 10.1021/jm049556d HOP-92 3
15615536 10.1021/jm049556d KM12 3

Data from ChEMBL 36 via Core Engine