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Compound Detail

CHEMBL3775248

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Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NCC3CC3)cs2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775248
Phase Preclinical
Structure Type MOL
InChI Key VNXLMJGQXWEBFC-NWDGAFQWSA-N
3
Targets
9
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

334.5
MW (Da)
3.02
ALogP
6
HBA
2
HBD
66.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N4OS2
MW 334.47
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.97

Activity Summary

IC50 9 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.62 6.62 240.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.62 6.62 240.0 7
LSD1/CoREST complex
CHEMBL3137262
 IC50 6.57 6.57 270.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 240.0 nM 6.62 Inhibition of GST-tagged human LSD1 (172 to 833 residues) expressed in Escherich... 26819657
Unchecked IC50 = 240.0 nM 6.62 Inhibitory Activity Assay: A test compound dissolved in DMSO was added by to a r... -
Lysine-specific histone demethylase 1A IC50 = 240.0 nM 6.62 LSD1 Inhibitory Activity: A test compound dissolved in DMSO was added by to a re... -
Lysine-specific histone demethylase 1A IC50 = 240.0 nM 6.62 LSD1 Inhibitory Assay: A test compound dissolved in DMSO was added by to a react... -
Lysine-specific histone demethylase 1A IC50 = 240.0 nM 6.62 LSD1 Inhibitory Assay: A test compound dissolved in DMSO was added by to a react... -
Lysine-specific histone demethylase 1A IC50 = 240.0 nM 6.62 Inhibition Assay: A test compound dissolved in DMSO was added by to a reaction s... -
Lysine-specific histone demethylase 1A IC50 = 240.0 nM 6.62 Inhibition Activity Assay: LSD1: A test compound dissolved in DMSO was added by ... -
Lysine-specific histone demethylase 1A IC50 = 240.0 nM 6.62 Inhibitory Activity Assay: LSD1: A test compound dissolved in DMSO was added by ... -
LSD1/CoREST complex IC50 = 270.0 nM 6.57 Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoRE... 35749987

Literature References

PubMed DOI Target Context # Activities
35749987 10.1016/j.ejmech.2022.114522 ADMET 2
26819657 10.1021/acsmedchemlett.5b00422 Lysine-specific histone demethylase 1A 1
35749987 10.1016/j.ejmech.2022.114522 LSD1/CoREST complex 1

Data from ChEMBL 36 via Core Engine