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Compound Detail

CHEMBL218097

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O=C(CCCCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218097
Phase Preclinical
Structure Type MOL
InChI Key GCVYRYFFZDJEGL-DEOSSOPVSA-N
16
Targets
18
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

538.4
MW (Da)
5.31
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28BrN3O4
MW 538.44
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.62

Activity Summary

IC50 18 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.66 7.525 22.0 2
MM96L
CHEMBL614170
 IC50 7.16 7.16 70.0 1
SK-MEL-5
CHEMBL614922
 IC50 6.99 6.99 102.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.93 6.835 117.0 2
MCF7
CHEMBL387
 IC50 6.83 6.83 149.0 1
DU-145
CHEMBL613508
 IC50 6.83 6.83 149.0 1
C180-13S
CHEMBL613540
 IC50 6.8 6.8 158.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.78 6.78 168.0 1
ADMET
CHEMBL612558
 IC50 6.72 6.72 190.0 1
NFF
CHEMBL614198
 IC50 6.72 6.72 190.0 1
T47D
CHEMBL614361
 IC50 6.71 6.71 197.0 1
HOP-62
CHEMBL614643
 IC50 6.58 6.58 261.0 1
COLO 205
CHEMBL614561
 IC50 6.57 6.57 272.0 1
HT-29
CHEMBL384
 IC50 6.51 6.51 307.0 1
A549
CHEMBL392
 IC50 6.47 6.47 335.0 1
PC-3
CHEMBL390
 IC50 6.28 6.28 531.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 22.0 nM 7.66 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... 18212103
Plasmodium falciparum IC50 = 41.0 nM 7.39 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 in... 18212103
MM96L IC50 = 70.0 nM 7.16 Antiproliferative activity against human MM96L cells 17181145
SK-MEL-5 IC50 = 102.0 nM 6.99 Antiproliferative activity against human SK-Mel-5 cells 17181145
NON-PROTEIN TARGET IC50 = 117.0 nM 6.93 Antiproliferative activity against human H520 cells 17181145
DU-145 IC50 = 149.0 nM 6.83 Antiproliferative activity against human DU145 cells 17181145
MCF7 IC50 = 149.0 nM 6.83 Antiproliferative activity against human MCF7 cells 17181145
C180-13S IC50 = 158.0 nM 6.8 Antiproliferative activity against human C180-13S cells 17181145
SK-MEL-28 IC50 = 168.0 nM 6.78 Antiproliferative activity against human SK-Mel-28 cells 17181145
NON-PROTEIN TARGET IC50 = 182.0 nM 6.74 Antiproliferative activity against human JAM cells 17181145
NFF IC50 = 190.0 nM 6.72 Antiproliferative activity against human NFF cells 17181145
ADMET IC50 = 190.0 nM 6.72 Toxicity in neonatal foreskin fibroblasts 18212103
T47D IC50 = 197.0 nM 6.71 Antiproliferative activity against human T-47D cells 17181145
HOP-62 IC50 = 261.0 nM 6.58 Antiproliferative activity against human HOP62 cells 17181145
COLO 205 IC50 = 272.0 nM 6.57 Antiproliferative activity against human Colo205 cells 17181145
HT-29 IC50 = 307.0 nM 6.51 Antiproliferative activity against human HT29 cells 17181145
A549 IC50 = 335.0 nM 6.47 Antiproliferative activity against human A549 cells 17181145
PC-3 IC50 = 531.0 nM 6.28 Antiproliferative activity against human PC3 cells 17181145

Literature References

PubMed DOI Target Context # Activities
17181145 10.1021/jm050214x NFF 12
18212103 10.1128/aac.00757-07 Unchecked 2
18212103 10.1128/aac.00757-07 Plasmodium falciparum 2
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 SK-MEL-28 1
18212103 10.1128/aac.00757-07 ADMET 1
17181145 10.1021/jm050214x COLO 205 1
17181145 10.1021/jm050214x PC-3 1
17181145 10.1021/jm050214x C180-13S 1
17181145 10.1021/jm050214x T47D 1
17181145 10.1021/jm050214x MCF7 1
17181145 10.1021/jm050214x HT-29 1
17181145 10.1021/jm050214x DU-145 1
17181145 10.1021/jm050214x A549 1
17181145 10.1021/jm050214x Unchecked 1
17181145 10.1021/jm050214x MM96L 1

Data from ChEMBL 36 via Core Engine