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Compound Detail

CHEMBL2011865

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O=C1Nc2ccc(Cl)cc2C1(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011865
Phase Preclinical
Structure Type MOL
InChI Key KQTQQJVFFASAJD-UHFFFAOYSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

397.9
MW (Da)
5.59
ALogP
1
HBA
3
HBD
60.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H16ClN3O
MW 397.87
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -0.26

Activity Summary

Ki 6 meas. best 6.17
IC50 4 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.17 6.155 670.0 2
SK-N-SH
CHEMBL614924
 IC50 5.89 5.89 1280.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.61 5.61 2450.0 1
Alpha glucosidase
CHEMBL3833502
 IC50 5.23 5.23 5900.0 1
MDA-MB-231
CHEMBL400
 IC50 5.0 5.0 9990.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 4.8 4.77 15830.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 4.74 4.74 18080.0 1
A549
CHEMBL392
 IC50 4.12 4.12 76300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 670.0 nM 6.17 Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells using... 25866241
5-hydroxytryptamine receptor 6 Ki = 720.0 nM 6.14 Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.... 25866241
SK-N-SH IC50 = 1280.0 nM 5.89 Cytotoxicity against human SK-N-SH cells after 48 hrs by MTT assay 22386528
5-hydroxytryptamine receptor 1A Ki = 2450.0 nM 5.61 Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HE... 25866241
Alpha glucosidase IC50 = 5900.0 nM 5.23 Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-d-glu... 31112894
MDA-MB-231 IC50 = 9990.0 nM 5.0 Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay 22386528
5-hydroxytryptamine receptor 2A Ki = 15830.0 nM 4.8 Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in C... 25866241
5-hydroxytryptamine receptor 2A Ki = 18340.0 nM 4.74 Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in C... 25866241
5-hydroxytryptamine receptor 7 Ki = 18080.0 nM 4.74 Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at ... 25866241
A549 IC50 = 76300.0 nM 4.12 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 22386528

Literature References

PubMed DOI Target Context # Activities
25866241 10.1016/j.bmcl.2015.03.049 Unchecked 3
25866241 10.1016/j.bmcl.2015.03.049 5-hydroxytryptamine receptor 2A 2
25866241 10.1016/j.bmcl.2015.03.049 5-hydroxytryptamine receptor 6 2
22386528 10.1016/j.bmcl.2012.02.011 MDA-MB-231 1
22386528 10.1016/j.bmcl.2012.02.011 SK-N-SH 1
22386528 10.1016/j.bmcl.2012.02.011 A549 1
22386528 10.1016/j.bmcl.2012.02.011 MRC5 1
25866241 10.1016/j.bmcl.2015.03.049 5-hydroxytryptamine receptor 1A 1
25866241 10.1016/j.bmcl.2015.03.049 5-hydroxytryptamine receptor 7 1
25866241 10.1016/j.bmcl.2015.03.049 No relevant target 1
31112894 10.1016/j.ejmech.2019.04.025 Alpha glucosidase 1

Data from ChEMBL 36 via Core Engine