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Compound Detail

CHEMBL44919

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

Basic Information

ChEMBL ID CHEMBL44919
Phase Preclinical
Structure Type MOL
InChI Key LZWQNHLDOZAEHC-UHFFFAOYSA-N
24
Targets
25
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

587.6
MW (Da)
1.68
ALogP
11
HBA
7
HBD
248.4
PSA (Ų)
0.11
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N9O6
MW 587.60
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -0.60

Activity Summary

IC50 25 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 9.22 9.22 0.6 1
LOX IMVI
CHEMBL614096
 IC50 9.05 9.05 0.9 1
MCF7
CHEMBL387
 IC50 8.7 8.5 2.0 2
CCRF-CEM
CHEMBL382
 IC50 8.54 8.54 2.9 1
SW-620
CHEMBL612262
 IC50 8.47 8.47 3.4 1
SCC-7
CHEMBL614147
 IC50 8.4 8.4 4.0 1
NCI-H460
CHEMBL396
 IC50 8.38 8.38 4.2 1
KM12
CHEMBL614709
 IC50 8.31 8.31 4.9 1
PC-3
CHEMBL390
 IC50 8.3 8.3 5.0 1
A549
CHEMBL392
 IC50 8.28 8.28 5.2 1
HCT-15
CHEMBL612263
 IC50 8.28 8.28 5.2 1
ACHN
CHEMBL614519
 IC50 8.28 8.28 5.2 1
HT-29
CHEMBL384
 IC50 8.24 8.24 5.7 1
OVCAR-8
CHEMBL612555
 IC50 8.23 8.23 5.9 1
UO-31
CHEMBL614388
 IC50 8.11 8.11 7.8 1
SF-268
CHEMBL613977
 IC50 8.08 8.08 8.4 1
NCI-H23
CHEMBL614997
 IC50 8.04 8.04 9.2 1
NCI/ADR-RES
CHEMBL613829
 IC50 8.04 8.04 9.1 1
DU-145
CHEMBL613508
 IC50 8.04 8.04 9.1 1
Dihydrofolate reductase
CHEMBL202
 IC50 7.94 7.94 11.4 1
SCC-25
CHEMBL614901
 IC50 7.75 7.75 17.9 1
SF-539
CHEMBL614860
 IC50 7.58 7.58 26.0 1
EKVX
CHEMBL614487
 IC50 7.44 7.44 36.0 1
SK-MEL-5
CHEMBL614922
 IC50 7.04 7.04 91.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 0.6 nM 9.22 The IC50 value was measured on HCT116 cell line in colon tumor type. 9022795
LOX IMVI IC50 = 0.9 nM 9.05 The IC50 value was measured on LOX IMBI cell line in melanoma tumor ty 9022795
MCF7 IC50 = 2.0 nM 8.7 Tested for inhibitory concentration against MCF-7 human breast carcinoma cell li... 8035423
CCRF-CEM IC50 = 2.9 nM 8.54 Growth inhibition of CCRF-CEM human leukemic lymphoblasts 10780919
SW-620 IC50 = 3.4 nM 8.47 The IC50 value was measured on SW-620 cell line in colon tumor type. 9022795
SCC-7 IC50 = 4.0 nM 8.4 Tested for inhibitory concentration against SCC-VII murine squamous carcinoma ce... 8035423
NCI-H460 IC50 = 4.2 nM 8.38 The IC50 value was measured on NCl-H460 cell line in NSCL tumor type 9022795
KM12 IC50 = 4.9 nM 8.31 The IC50 value was measured on KM-12 cell line in colon tumor type. 9022795
MCF7 IC50 = 5.0 nM 8.3 The IC50 value was measured on MCF-7 cell line in breast tumor type 9022795
PC-3 IC50 = 5.0 nM 8.3 The IC50 value was measured on PC-3 cell line in prostate tumor type. 9022795
ACHN IC50 = 5.2 nM 8.28 The IC50 value was measured on ACHN cell line in renal tumor type. 9022795
HCT-15 IC50 = 5.2 nM 8.28 The IC50 value was measured on HCT-15 cell line in colon tumor type. 9022795
A549 IC50 = 5.2 nM 8.28 In vitro antitumor activity against A549 human non-small lung carcinoma cells co... 9022795
HT-29 IC50 = 5.7 nM 8.24 The IC50 value was measured on HT-29 cell line in colon tumor type. 9022795
OVCAR-8 IC50 = 5.9 nM 8.23 The IC50 value was measured on OVCAR-8 cell line in ovarian tumor type. 9022795
UO-31 IC50 = 7.8 nM 8.11 The IC50 value was measured on UO-31 cell line in renal tumor type. 9022795
SF-268 IC50 = 8.4 nM 8.08 The IC50 value was measured on SF-268 cell line in CNS tumor type. 9022795
NCI-H23 IC50 = 9.2 nM 8.04 The IC50 value was measured on NCl-H23 cell line in NSCL tumor type. 9022795
NCI/ADR-RES IC50 = 9.1 nM 8.04 The IC50 value was measured on MCF7-ADR cell line in breast tumor type. 9022795
DU-145 IC50 = 9.1 nM 8.04 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 HT-29 1
8035423 10.1021/jm00040a008 MCF7 1
9022795 10.1021/jm9606453 SK-MEL-28 1
9022795 10.1021/jm9606453 Malme-3M 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 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