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Compound Detail

CHEMBL150607

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Cc1c(CNc2ccc(C(=O)NC(CCCNC(=O)c3ccccc3C(=O)O)C(=O)O)cc2)cnc2nc(N)nc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL150607
Phase Preclinical
Structure Type MOL
InChI Key IAVQJNSRTDVUJY-UHFFFAOYSA-N
37
Targets
38
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

586.6
MW (Da)
2.20
ALogP
10
HBA
7
HBD
235.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30N8O6
MW 586.61
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -0.64

Activity Summary

IC50 37 meas. best 9.52
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI/ADR-RES
CHEMBL613829
 IC50 9.52 9.52 0.3 1
OVCAR-8
CHEMBL612555
 IC50 9.49 9.49 0.3 1
SF-268
CHEMBL613977
 IC50 9.44 9.44 0.4 1
NCI-H460
CHEMBL396
 IC50 9.42 9.42 0.4 1
ACHN
CHEMBL614519
 IC50 9.41 9.41 0.4 1
UACC-62
CHEMBL614610
 IC50 9.4 9.4 0.4 1
A549
CHEMBL392
 IC50 9.38 9.38 0.4 1
HCT-15
CHEMBL612263
 IC50 9.35 9.35 0.5 1
SR
CHEMBL614300
 IC50 9.35 9.35 0.5 1
SF-539
CHEMBL614860
 IC50 9.34 9.34 0.5 1
IGROV-1
CHEMBL613984
 IC50 9.28 9.28 0.5 1
KM12
CHEMBL614709
 IC50 9.28 9.28 0.5 1
MOLT-4
CHEMBL614177
 IC50 9.24 9.24 0.6 1
HCT-116
CHEMBL394
 IC50 9.24 9.24 0.6 1
CCRF-CEM
CHEMBL382
 IC50 9.24 9.24 0.6 1
SF-295
CHEMBL614908
 IC50 9.23 9.23 0.6 1
MDA-MB-435
CHEMBL614697
 IC50 9.22 9.22 0.6 1
NCI-H226
CHEMBL614740
 IC50 9.21 9.21 0.6 1
SK-MEL-5
CHEMBL614922
 IC50 9.19 9.19 0.6 1
M14
CHEMBL614317
 IC50 9.18 9.18 0.7 1
MCF7
CHEMBL387
 IC50 9.15 9.15 0.7 1
Unchecked
CHEMBL612545
 IC50 9.14 9.14 0.7 1
RPMI-8226
CHEMBL614882
 IC50 9.08 9.08 0.8 1
HCC 2998
CHEMBL613855
 IC50 9.05 9.05 0.9 1
NCI-H522
CHEMBL614387
 IC50 8.82 8.82 1.5 1
NCI-H23
CHEMBL614997
 IC50 8.82 8.82 1.5 1
SNB-
CHEMBL614859
 IC50 8.66 8.66 2.2 1
EKVX
CHEMBL614487
 IC50 8.6 8.6 2.5 1
U-251
CHEMBL615022
 IC50 8.44 8.44 3.6 1
COLO 205
CHEMBL614561
 IC50 8.17 8.17 6.7 1
OVCAR-3
CHEMBL614213
 IC50 7.77 7.77 17.0 1
Malme-3M
CHEMBL614021
 IC50 7.33 7.33 47.0 1
Hs-578T
CHEMBL614645
 IC50 7.0 7.0 100.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.72 6.72 190.0 1
OVCAR-5
CHEMBL614214
 IC50 6.7 6.7 200.0 1
RXF 393
CHEMBL614886
 IC50 6.42 6.42 380.0 1
UACC-257
CHEMBL612796
 IC50 6.33 6.33 470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI/ADR-RES IC50 = 0.3 nM 9.52 Compound was evaluated for in vitro activity against NCI/ADR-RES breast cancer c... 9857098
OVCAR-8 IC50 = 0.32 nM 9.49 Compound was evaluated for in vitro activity against OVCAR-8 Ovary cell lines (H... 9857098
SF-268 IC50 = 0.36 nM 9.44 Compound was evaluated for in vitro activity against SF-268 CNS cell lines (Huma... 9857098
NCI-H460 IC50 = 0.38 nM 9.42 Compound was evaluated for in vitro activity against NCI-H460 lung cancer cell l... 9857098
ACHN IC50 = 0.39 nM 9.41 Compound was evaluated for in vitro activity against ACHN kidney cell lines (Hum... 9857098
UACC-62 IC50 = 0.4 nM 9.4 Compound was evaluated for in vitro activity against UACC-62 Melanoma cell lines... 9857098
A549 IC50 = 0.42 nM 9.38 Compound was evaluated for in vitro activity against A549/ATCC lung cancer cell ... 9857098
SR IC50 = 0.45 nM 9.35 Compound was evaluated for in vitro activity against SR leukemia cell lines (Hum... 9857098
HCT-15 IC50 = 0.45 nM 9.35 Compound was evaluated for in vitro activity against HCT-15 Colon cell lines (Hu... 9857098
SF-539 IC50 = 0.46 nM 9.34 Compound was evaluated for in vitro activity against SF-539 CNS cell lines (Huma... 9857098
IGROV-1 IC50 = 0.52 nM 9.28 Compound was evaluated for in vitro activity against IGROV1 Ovary cell lines (Hu... 9857098
KM12 IC50 = 0.52 nM 9.28 Compound was evaluated for in vitro activity against KM-12 Colon cell lines (Hum... 9857098
CCRF-CEM IC50 = 0.57 nM 9.24 Compound was evaluated for in vitro activity against CCRF-CEM leukemia cell line... 9857098
MOLT-4 IC50 = 0.57 nM 9.24 Compound was evaluated for in vitro activity against MOLT-4 leukemia cell lines ... 9857098
HCT-116 IC50 = 0.58 nM 9.24 Compound was evaluated for in vitro activity against HCT116 Colon cell lines (Hu... 9857098
SF-295 IC50 = 0.59 nM 9.23 Compound was evaluated for in vitro activity against SF-295 CNS cell lines (Huma... 9857098
MDA-MB-435 IC50 = 0.6 nM 9.22 Compound was evaluated for in vitro activity against MDA-MB-435 breast cancer ce... 9857098
NCI-H226 IC50 = 0.62 nM 9.21 Compound was evaluated for in vitro activity against NCI-H226 lung cancer cell l... 9857098
SK-MEL-5 IC50 = 0.64 nM 9.19 Compound was evaluated for in vitro activity against SK-MEL-5 Melanoma cell line... 9857098
M14 IC50 = 0.66 nM 9.18 Compound was evaluated for in vitro activity against M14 Melanoma cell lines (Hu... 9857098

Literature References

PubMed DOI Target Context # Activities
9857098 10.1021/jm980477+ HOP-92 1
9857098 10.1021/jm980477+ T47D 1
9857098 10.1021/jm980477+ SK-MEL-28 1
9857098 10.1021/jm980477+ SK-MEL-2 1
9857098 10.1021/jm980477+ M14 1
9857098 10.1021/jm980477+ Malme-3M 1
9857098 10.1021/jm980477+ LOX IMVI 1
9857098 10.1021/jm980477+ NCI-H522 1
9857098 10.1021/jm980477+ NCI-H460 1
9857098 10.1021/jm980477+ NCI-H23 1
9857098 10.1021/jm980477+ NCI-H226 1
9857098 10.1021/jm980477+ Dihydrofolate reductase 1
9857098 10.1021/jm980477+ EKVX 1
9857098 10.1021/jm980477+ A549 1
9857098 10.1021/jm980477+ SR 1
9857098 10.1021/jm980477+ RPMI-8226 1
9857098 10.1021/jm980477+ MOLT-4 1
9857098 10.1021/jm980477+ K562 1
9857098 10.1021/jm980477+ HL-60 1
9857098 10.1021/jm980477+ CCRF-CEM 1

Data from ChEMBL 36 via Core Engine