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Compound Detail

CHEMBL5409943

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CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(CCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5409943
Phase Preclinical
Structure Type MOL
InChI Key YDTHKQISEOGROC-UHFFFAOYSA-N
13
Targets
13
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

608.2
MW (Da)
6.06
ALogP
5
HBA
0
HBD
60.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H38ClN3O3
MW 608.18
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.61

Activity Summary

IC50 10 meas. best 5.36
Ki 2 meas. best 7.1
EC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL4701
 Ki 7.1 7.1 80.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 EC50 6.22 6.22 600.0 1
K562
CHEMBL385
 IC50 5.36 5.36 4380.0 1
HCT-116
CHEMBL394
 IC50 5.21 5.21 6190.0 1
SW480
CHEMBL612544
 IC50 5.08 5.08 8300.0 1
PC-3
CHEMBL390
 IC50 5.07 5.07 8610.0 1
HepG2
CHEMBL395
 IC50 4.85 4.85 14120.0 1
SW-620
CHEMBL612262
 IC50 4.8 4.8 15930.0 1
HMEC-1
CHEMBL4296433
 IC50 4.66 4.66 21930.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 4.61 4.61 24800.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 4.6 4.6 25300.0 1
A549
CHEMBL392
 IC50 4.59 4.59 25560.0 1
MDA-MB-231
CHEMBL400
 IC50 4.39 4.39 40610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor Ki = 80.0 nM 7.1 Displacement of [3H]pyrilamine from Sprague-Dawley rat H1 receptor assessed as i... 37951135
5-hydroxytryptamine receptor 1A EC50 = 600.0 nM 6.22 Agonist activity at Sprague-Dawley rat hippocampal membrane 5-HT1A receptor asse... 37951135
K562 IC50 = 4380.0 nM 5.36 Cytotoxicity against human K562 cells assessed as cell growth inhibition measure... 37951135
HCT-116 IC50 = 6190.0 nM 5.21 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition meas... 37951135
SW480 IC50 = 8300.0 nM 5.08 Cytotoxicity against human SW480 cells assessed as cell growth inhibition measur... 37951135
PC-3 IC50 = 8610.0 nM 5.07 Cytotoxicity against human PC-3 cells assessed as cell growth inhibition measure... 37951135
HepG2 IC50 = 14120.0 nM 4.85 Cytotoxicity against human HepG2 cells assessed as cell growth inhibition measur... 37951135
SW-620 IC50 = 15930.0 nM 4.8 Cytotoxicity against human SW620 cells assessed as cell growth inhibition measur... 37951135
HMEC-1 IC50 = 21930.0 nM 4.66 Cytotoxicity against human HMEC-1 cells assessed as cell growth inhibition measu... 37951135
D(2) dopamine receptor IC50 = 24800.0 nM 4.61 Antagonist activity at Sprague-Dawley rat striatum membrane D2 receptor assessed... 37951135
5-hydroxytryptamine receptor 2A Ki = 25300.0 nM 4.6 Displacement of [3H]ketanserin from Sprague-Dawley rat 5-HT2A receptor assessed ... 37951135
A549 IC50 = 25560.0 nM 4.59 Cytotoxicity against human A549 cells assessed as cell growth inhibition measure... 37951135
MDA-MB-231 IC50 = 40610.0 nM 4.39 Cytotoxicity against human MDA-MB-231 cells assessed as cell growth inhibition m... 37951135

Literature References

PubMed DOI Target Context # Activities
37951135 10.1016/j.bmc.2023.117518 PC-3 9
37951135 10.1016/j.bmc.2023.117518 Unchecked 9
37951135 10.1016/j.bmc.2023.117518 K562 8
37951135 10.1016/j.bmc.2023.117518 HCT-116 8
37951135 10.1016/j.bmc.2023.117518 SW480 7
37951135 10.1016/j.bmc.2023.117518 HMEC-1 6
37951135 10.1016/j.bmc.2023.117518 5-hydroxytryptamine receptor 1A 2
37951135 10.1016/j.bmc.2023.117518 SW-620 1
37951135 10.1016/j.bmc.2023.117518 HepG2 1
37951135 10.1016/j.bmc.2023.117518 A549 1
37951135 10.1016/j.bmc.2023.117518 MDA-MB-231 1
37951135 10.1016/j.bmc.2023.117518 HaCaT 1
37951135 10.1016/j.bmc.2023.117518 D(2) dopamine receptor 1
37951135 10.1016/j.bmc.2023.117518 5-hydroxytryptamine receptor 2A 1
37951135 10.1016/j.bmc.2023.117518 Histamine H1 receptor 1

Data from ChEMBL 36 via Core Engine