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Compound Detail

CHEMBL42819

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Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42819
Phase Preclinical
Structure Type MOL
InChI Key SQZCKWVARMTPGH-UHFFFAOYSA-N
24
Targets
24
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

559.5
MW (Da)
0.90
ALogP
11
HBA
7
HBD
248.4
PSA (Ų)
0.14
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N9O6
MW 559.54
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -0.65

Activity Summary

IC50 24 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LOX IMVI
CHEMBL614096
 IC50 8.36 8.36 4.4 1
HCT-116
CHEMBL394
 IC50 8.3 8.3 5.0 1
CCRF-CEM
CHEMBL382
 IC50 8.26 8.26 5.5 1
MCF7
CHEMBL387
 IC50 8.22 8.22 6.0 1
SW-620
CHEMBL612262
 IC50 8.2 8.2 6.3 1
PC-3
CHEMBL390
 IC50 8.17 8.17 6.7 1
HCT-15
CHEMBL612263
 IC50 8.14 8.14 7.2 1
UO-31
CHEMBL614388
 IC50 8.1 8.1 8.0 1
OVCAR-8
CHEMBL612555
 IC50 8.09 8.09 8.1 1
786-0
CHEMBL613102
 IC50 8.04 8.04 9.2 1
HT-29
CHEMBL384
 IC50 8.01 8.01 9.8 1
Dihydrofolate reductase
CHEMBL202
 IC50 7.94 7.94 11.6 1
UACC-62
CHEMBL614610
 IC50 7.92 7.92 12.0 1
SCC-25
CHEMBL614901
 IC50 7.89 7.89 12.9 1
NCI-H460
CHEMBL396
 IC50 7.85 7.85 14.0 1
SCC-7
CHEMBL614147
 IC50 7.72 7.72 19.0 1
EKVX
CHEMBL614487
 IC50 7.68 7.68 21.0 1
A549
CHEMBL392
 IC50 7.66 7.66 22.0 1
NCI-H23
CHEMBL614997
 IC50 7.5 7.5 32.0 1
DU-145
CHEMBL613508
 IC50 7.47 7.47 34.0 1
ACHN
CHEMBL614519
 IC50 7.35 7.35 45.0 1
SF-539
CHEMBL614860
 IC50 7.24 7.24 57.0 1
OVCAR-5
CHEMBL614214
 IC50 7.07 7.07 86.0 1
SK-MEL-5
CHEMBL614922
 IC50 7.07 7.07 85.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LOX IMVI IC50 = 4.4 nM 8.36 The IC50 value was measured on LOX IMVI cell line in melanoma tumor ty 9022795
HCT-116 IC50 = 5.0 nM 8.3 The IC50 value was measured on HCT116 cell line in colon tumor type. 9022795
CCRF-CEM IC50 = 5.5 nM 8.26 Growth inhibition of CCRF-CEM human leukemic lymphoblasts 10780919
MCF7 IC50 = 6.0 nM 8.22 Tested for inhibitory concentration against MCF-7 human breast carcinoma cell li... 8035423
SW-620 IC50 = 6.3 nM 8.2 The IC50 value was measured on SW-620 cell line in colon tumor type. 9022795
PC-3 IC50 = 6.7 nM 8.17 The IC50 value was measured on PC-3 cell line in prostate tumor type. 9022795
HCT-15 IC50 = 7.2 nM 8.14 The IC50 value was measured on HCT-15 cell line in colon tumor type. 9022795
UO-31 IC50 = 8.0 nM 8.1 The IC50 value was measured on UO-31 cell line in renal tumor type. 9022795
OVCAR-8 IC50 = 8.1 nM 8.09 The IC50 value was measured on OVCAR-8 cell line in ovarian tumor type. 9022795
786-0 IC50 = 9.2 nM 8.04 The IC50 value was measured on 786-0 cell line in ovarian tumor t 9022795
HT-29 IC50 = 9.8 nM 8.01 The IC50 value was measured on HT-29 cell line in colon tumor type. 9022795
Dihydrofolate reductase IC50 = 11.6 nM 7.94 Tested for inhibitory concentration against human dihydrofolate reductase(DHFR) 8035423
UACC-62 IC50 = 12.0 nM 7.92 The IC50 value was measured on UACC-62 cell line in melanoma tumor type. 9022795
SCC-25 IC50 = 12.9 nM 7.89 Tested for inhibitory concentration against human SCC25 cell line 8035423
NCI-H460 IC50 = 14.0 nM 7.85 The IC50 value was measured on NCl-H460 cell line in NSCL tumor type 9022795
SCC-7 IC50 = 19.0 nM 7.72 Tested for inhibitory concentration against SCC-VII murine squamous carcinoma ce... 8035423
EKVX IC50 = 21.0 nM 7.68 The IC50 value was measured on EKVX cell line in NSCL tumor type. 9022795
A549 IC50 = 22.0 nM 7.66 In vitro antitumor activity against A549 human non-small lung carcinoma cells co... 9022795
NCI-H23 IC50 = 32.0 nM 7.5 The IC50 value was measured on NCl-H23 cell line in NSCL tumor type. 9022795
DU-145 IC50 = 34.0 nM 7.47 The IC50 value was measured on DU-145 cell line in prostate tumor type. 9022795

Literature References

PubMed DOI Target Context # Activities
9022795 10.1021/jm9606453 Mus musculus 4
9022795 10.1021/jm9606453 HT-29 1
8035423 10.1021/jm00040a008 MCF7 1
9022795 10.1021/jm9606453 SK-MEL-5 1
9022795 10.1021/jm9606453 UACC-62 1
9022795 10.1021/jm9606453 LOX IMVI 1
9022795 10.1021/jm9606453 SNB-75 1
9022795 10.1021/jm9606453 SF-268 1
9022795 10.1021/jm9606453 SF-539 1
9022795 10.1021/jm9606453 KM12 1
9022795 10.1021/jm9606453 SW-620 1
10780919 10.1021/jm990630f CCRF-CEM 1
9022795 10.1021/jm9606453 HCT-15 1
9022795 10.1021/jm9606453 HCT-116 1
9022795 10.1021/jm9606453 EKVX 1
9022795 10.1021/jm9606453 NCI-H522 1
9022795 10.1021/jm9606453 NCI-H23 1
9022795 10.1021/jm9606453 NCI-H460 1
9022795 10.1021/jm9606453 SCC-25 1
9022795 10.1021/jm9606453 A549 1

Data from ChEMBL 36 via Core Engine