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Compound Detail

CHEMBL5274027

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CN1CCN(c2ccc3nc(-c4ccc(OCCCN5C(=O)c6cccc7cccc(c67)C5=O)cc4)[nH]c3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5274027
Phase Preclinical
Structure Type MOL
InChI Key KNRGNAFDDSPVOF-UHFFFAOYSA-N
21
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

545.6
MW (Da)
5.20
ALogP
6
HBA
1
HBD
81.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H31N5O3
MW 545.64
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.15

Activity Summary

IC50 21 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 6.96 6.96 110.0 1
U-251
CHEMBL615022
 IC50 6.96 6.96 110.0 1
SK-MEL-5
CHEMBL614922
 IC50 6.96 6.96 110.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.96 6.96 110.0 1
RXF 393
CHEMBL614886
 IC50 6.96 6.96 110.0 1
SF-539
CHEMBL614860
 IC50 6.96 6.96 110.0 1
NCI-H322M
CHEMBL614803
 IC50 6.96 6.96 110.0 1
KM12
CHEMBL614709
 IC50 6.96 6.96 110.0 1
Hs-578T
CHEMBL614645
 IC50 6.96 6.96 110.0 1
EKVX
CHEMBL614487
 IC50 6.96 6.96 110.0 1
SNB-75
CHEMBL614451
 IC50 6.96 6.96 110.0 1
K562
CHEMBL385
 IC50 6.96 6.96 110.0 1
BT-549
CHEMBL614072
 IC50 6.96 6.96 110.0 1
OVCAR-4
CHEMBL614051
 IC50 6.96 6.96 110.0 1
Malme-3M
CHEMBL614021
 IC50 6.96 6.96 110.0 1
DU-145
CHEMBL613508
 IC50 6.96 6.96 110.0 1
786-0
CHEMBL613102
 IC50 6.96 6.96 110.0 1
SW-620
CHEMBL612262
 IC50 6.96 6.96 110.0 1
MDA-MB-231
CHEMBL400
 IC50 6.96 6.96 110.0 1
HCT-116
CHEMBL394
 IC50 6.96 6.96 110.0 1
MCF7
CHEMBL387
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-28 IC50 = 110.0 nM 6.96 Cytotoxicity against human SK-MEL-28 cells assessed as cell growth inhibition in... 30312931
BT-549 IC50 = 110.0 nM 6.96 Cytotoxicity against human BT-549 cells assessed as cell growth inhibition incub... 30312931
T47D IC50 = 110.0 nM 6.96 Cytotoxicity against human T47D cells assessed as cell growth inhibition incubat... 30312931
Hs-578T IC50 = 110.0 nM 6.96 Cytotoxicity against human Hs-578T cells assessed as cell growth inhibition incu... 30312931
MDA-MB-231 IC50 = 110.0 nM 6.96 Cytotoxicity against human MDA-MB-231 cells assessed as cell growth inhibition i... 30312931
MCF7 IC50 = 110.0 nM 6.96 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 30312931
DU-145 IC50 = 110.0 nM 6.96 Cytotoxicity against human DU-145 cells assessed as cell growth inhibition incub... 30312931
RXF 393 IC50 = 110.0 nM 6.96 Cytotoxicity against human RXF 393 cells assessed as cell growth inhibition incu... 30312931
786-0 IC50 = 110.0 nM 6.96 Cytotoxicity against human 786-0 cells assessed as cell growth inhibition incuba... 30312931
OVCAR-4 IC50 = 110.0 nM 6.96 Cytotoxicity against human OVCAR-4 cells assessed as cell growth inhibition incu... 30312931
SK-MEL-5 IC50 = 110.0 nM 6.96 Cytotoxicity against human SK-MEL-5 cells assessed as cell growth inhibition inc... 30312931
K562 IC50 = 110.0 nM 6.96 Cytotoxicity against human K562 cells assessed as cell growth inhibition incubat... 30312931
Malme-3M IC50 = 110.0 nM 6.96 Cytotoxicity against human Malme-3M cells assessed as cell growth inhibition inc... 30312931
U-251 IC50 = 110.0 nM 6.96 Cytotoxicity against human U-251 cells assessed as cell growth inhibition incuba... 30312931
SNB-75 IC50 = 110.0 nM 6.96 Cytotoxicity against human SNB-75 cells assessed as cell growth inhibition incub... 30312931
SF-539 IC50 = 110.0 nM 6.96 Cytotoxicity against human SF-539 cells assessed as cell growth inhibition incub... 30312931
SW-620 IC50 = 110.0 nM 6.96 Cytotoxicity against human SW620 cells assessed as cell growth inhibition incuba... 30312931
KM12 IC50 = 110.0 nM 6.96 Cytotoxicity against human KM12 cells assessed as cell growth inhibition incubat... 30312931
HCT-116 IC50 = 110.0 nM 6.96 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 30312931
NCI-H322M IC50 = 110.0 nM 6.96 Cytotoxicity against human NCI-H322M cells assessed as cell growth inhibition in... 30312931

Literature References

PubMed DOI Target Context # Activities
30312931 10.1016/j.ejmech.2018.09.055 SK-MEL-28 1
30312931 10.1016/j.ejmech.2018.09.055 BT-549 1
30312931 10.1016/j.ejmech.2018.09.055 T47D 1
30312931 10.1016/j.ejmech.2018.09.055 Hs-578T 1
30312931 10.1016/j.ejmech.2018.09.055 MDA-MB-231 1
30312931 10.1016/j.ejmech.2018.09.055 MCF7 1
30312931 10.1016/j.ejmech.2018.09.055 DU-145 1
30312931 10.1016/j.ejmech.2018.09.055 RXF 393 1
30312931 10.1016/j.ejmech.2018.09.055 786-0 1
30312931 10.1016/j.ejmech.2018.09.055 OVCAR-4 1
30312931 10.1016/j.ejmech.2018.09.055 SK-MEL-5 1
30312931 10.1016/j.ejmech.2018.09.055 K562 1
30312931 10.1016/j.ejmech.2018.09.055 Malme-3M 1
30312931 10.1016/j.ejmech.2018.09.055 U-251 1
30312931 10.1016/j.ejmech.2018.09.055 SNB-75 1
30312931 10.1016/j.ejmech.2018.09.055 SF-539 1
30312931 10.1016/j.ejmech.2018.09.055 SW-620 1
30312931 10.1016/j.ejmech.2018.09.055 KM12 1
30312931 10.1016/j.ejmech.2018.09.055 HCT-116 1
30312931 10.1016/j.ejmech.2018.09.055 NCI-H322M 1

Data from ChEMBL 36 via Core Engine