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Compound Detail

CHEMBL223089

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

Basic Information

ChEMBL ID CHEMBL223089
Phase Preclinical
Structure Type MOL
InChI Key FCOCPZFEBXTYFS-NFSGFYSESA-N
3
Targets
9
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

592.6
MW (Da)
4.86
ALogP
13
HBA
2
HBD
200.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N14O3
MW 592.58
Aromatic Rings 6
Heavy Atoms 44
NP-Likeness -0.36

Activity Summary

IC50 9 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI
CHEMBL614877
 IC50 4.44 4.35 36000.0 7
Non-small cell lung cancer cell line
CHEMBL615002
 IC50 4.38 4.38 42000.0 1
carcinoma cell line
CHEMBL614380
 IC50 4.3 4.3 50000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 7.167 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI IC50 = 36000.0 nM 4.44 Antitumor activity against human NCI renal cancer cell line panel 15615536
NCI IC50 = 39000.0 nM 4.41 Antitumor activity against human NCI breast cancer cell line panel 15615536
NCI IC50 = 40000.0 nM 4.4 Antitumor activity against human NCI prostate cancer cell line panel 15615536
Non-small cell lung cancer cell line IC50 = 42000.0 nM 4.38 Antitumor activity against human NCI non-small cell lung cancer cell line panel 15615536
NCI IC50 = 45000.0 nM 4.35 Antitumor activity against human NCI colon cancer cell line panel 15615536
NCI IC50 = 47000.0 nM 4.33 Antitumor activity against NCI human melanoma cell line panel 15615536
carcinoma cell line IC50 = 50000.0 nM 4.3 Antitumor activity against human NCI ovarian carcinoma cell line panel 15615536
NCI IC50 = 55000.0 nM 4.26 Antitumor activity against human NCI leukemia cell line panel 15615536
NCI IC50 = 55000.0 nM 4.26 Antitumor activity against human NCI CNS cancer cell line panel 15615536

Literature References

PubMed DOI Target Context # Activities
15615536 10.1021/jm049556d NCI 15
15615536 10.1021/jm049556d NON-PROTEIN TARGET 6
15615536 10.1021/jm049556d MCF7 4
15615536 10.1021/jm049556d Hs-578T 4
15615536 10.1021/jm049556d NCI-H460 4
15615536 10.1021/jm049556d SF-268 4
15615536 10.1021/jm049556d HT-29 3
15615536 10.1021/jm049556d T47D 3
15615536 10.1021/jm049556d RXF 393 3
15615536 10.1021/jm049556d ACHN 3
15615536 10.1021/jm049556d A498 3
15615536 10.1021/jm049556d SK-MEL-28 3
15615536 10.1021/jm049556d SK-MEL-5 3
15615536 10.1021/jm049556d Malme-3M 3
15615536 10.1021/jm049556d HCC 2998 3
15615536 10.1021/jm049556d NCI-H522 3
15615536 10.1021/jm049556d NCI-H226 3
15615536 10.1021/jm049556d MOLT-4 3
15615536 10.1021/jm049556d CCRF-CEM 3
15615536 10.1021/jm049556d HL-60 3

Data from ChEMBL 36 via Core Engine