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Compound Detail

CHEMBL1576791

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O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1576791
Phase Preclinical
Structure Type MOL
InChI Key PQIKPRFFZWZBIW-UHFFFAOYSA-N
7
Targets
9
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
6.05
ALogP
5
HBA
2
HBD
79.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18N2O3S2
MW 458.56
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.14

Activity Summary

Ki 4 meas. best 4.81
EC50 3 meas. best 4.92
IC50 2 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase RTT109
CHEMBL3414417
 IC50 5.62 5.515 2400.0 2
BJ
CHEMBL614358
 EC50 4.92 4.79 12138.0 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 4.81 4.81 15610.0 1
Unchecked
CHEMBL612545
 EC50 4.79 4.79 16088.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 4.62 4.62 23740.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 4.59 4.59 25390.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 4.47 4.47 34220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone acetyltransferase RTT109 IC50 = 2400.0 nM 5.62 Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet... 25634295
Histone acetyltransferase RTT109 IC50 = 3900.0 nM 5.41 Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet... 25634295
BJ EC50 = 12138.0 nM 4.92 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
5-hydroxytryptamine receptor 6 Ki = 15610.0 nM 4.81 Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.... 25866241
Unchecked EC50 = 16088.0 nM 4.79 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 22135.0 nM 4.66 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
5-hydroxytryptamine receptor 1A Ki = 23740.0 nM 4.62 Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HE... 25866241
5-hydroxytryptamine receptor 7 Ki = 25390.0 nM 4.59 Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at ... 25866241
5-hydroxytryptamine receptor 2A Ki = 34220.0 nM 4.47 Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in C... 25866241

Literature References

PubMed DOI Target Context # Activities
25634295 10.1021/jm5019093 No relevant target 4
25634295 10.1021/jm5019093 Histone acetyltransferase RTT109 4
25866241 10.1016/j.bmcl.2015.03.049 5-hydroxytryptamine receptor 6 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 2A 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

Data from ChEMBL 36 via Core Engine