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Compound Detail

CHEMBL376909

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CC(C)COC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL376909
Phase Preclinical
Structure Type MOL
InChI Key XOXWIBCRIUZSSZ-SFHVURJKSA-N
14
Targets
15
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
3.38
ALogP
6
HBA
4
HBD
129.7
PSA (Ų)
0.25
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N4O5
MW 430.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.70

Activity Summary

IC50 15 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM96L
CHEMBL614170
 IC50 7.64 7.64 23.0 1
NFF
CHEMBL614198
 IC50 7.09 7.09 81.0 1
SK-MEL-5
CHEMBL614922
 IC50 7.0 7.0 100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.89 6.775 129.0 2
DU-145
CHEMBL613508
 IC50 6.89 6.89 130.0 1
MCF7
CHEMBL387
 IC50 6.86 6.86 138.0 1
C180-13S
CHEMBL613540
 IC50 6.83 6.83 149.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.77 6.77 170.0 1
T47D
CHEMBL614361
 IC50 6.7 6.7 198.0 1
HOP-62
CHEMBL614643
 IC50 6.57 6.57 267.0 1
A549
CHEMBL392
 IC50 6.54 6.54 291.0 1
HT-29
CHEMBL384
 IC50 6.44 6.44 360.0 1
COLO 205
CHEMBL614561
 IC50 6.4 6.4 395.0 1
PC-3
CHEMBL390
 IC50 6.19 6.19 651.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM96L IC50 = 23.0 nM 7.64 Antiproliferative activity against human MM96L cells 17181145
NFF IC50 = 81.0 nM 7.09 Antiproliferative activity against human NFF cells 17181145
SK-MEL-5 IC50 = 100.0 nM 7.0 Antiproliferative activity against human SK-Mel-5 cells 17181145
DU-145 IC50 = 130.0 nM 6.89 Antiproliferative activity against human DU145 cells 17181145
NON-PROTEIN TARGET IC50 = 129.0 nM 6.89 Antiproliferative activity against human H520 cells 17181145
MCF7 IC50 = 138.0 nM 6.86 Antiproliferative activity against human MCF7 cells 17181145
C180-13S IC50 = 149.0 nM 6.83 Antiproliferative activity against human C180-13S cells 17181145
SK-MEL-28 IC50 = 170.0 nM 6.77 Antiproliferative activity against human SK-Mel-28 cells 17181145
T47D IC50 = 198.0 nM 6.7 Antiproliferative activity against human T-47D cells 17181145
NON-PROTEIN TARGET IC50 = 221.0 nM 6.66 Antiproliferative activity against human JAM cells 17181145
HOP-62 IC50 = 267.0 nM 6.57 Antiproliferative activity against human HOP62 cells 17181145
A549 IC50 = 291.0 nM 6.54 Antiproliferative activity against human A549 cells 17181145
HT-29 IC50 = 360.0 nM 6.44 Antiproliferative activity against human HT29 cells 17181145
COLO 205 IC50 = 395.0 nM 6.4 Antiproliferative activity against human Colo205 cells 17181145
PC-3 IC50 = 651.0 nM 6.19 Antiproliferative activity against human PC3 cells 17181145

Literature References

PubMed DOI Target Context # Activities
17181145 10.1021/jm050214x NFF 12
17181145 10.1021/jm050214x HOP-62 2
17181145 10.1021/jm050214x SK-MEL-5 2
17181145 10.1021/jm050214x NON-PROTEIN TARGET 2
17181145 10.1021/jm050214x MM96L 1
17181145 10.1021/jm050214x Unchecked 1
17181145 10.1021/jm050214x A549 1
17181145 10.1021/jm050214x DU-145 1
17181145 10.1021/jm050214x HT-29 1
17181145 10.1021/jm050214x MCF7 1
17181145 10.1021/jm050214x SK-MEL-28 1
17181145 10.1021/jm050214x T47D 1
17181145 10.1021/jm050214x C180-13S 1
17181145 10.1021/jm050214x PC-3 1
17181145 10.1021/jm050214x COLO 205 1

Data from ChEMBL 36 via Core Engine