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Compound Detail

CHEMBL3108955

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Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)CCCCCNC(=O)c2ccc(O)c3ncccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3108955
Phase Preclinical
Structure Type MOL
InChI Key BGVNUCMTSABTGD-BHDTVMLSSA-N
Parent Compound CHEMBL3139230
Active Moiety CHEMBL3139230
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.68
ALogP
5
HBA
4
HBD
117.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29ClN4O3
MW 468.99
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.65

Activity Summary

IC50 7 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.0 6.0 1000.0 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 5.6 5.6 2500.0 1
Lysine-specific demethylase 4E
CHEMBL1293226
 IC50 5.29 5.29 5100.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 5.04 5.04 9100.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 4.92 4.92 12000.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.8 4.8 16000.0 1
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 1000.0 nM 6.0 Inhibition of human recombinant His-tagged LSD1 (171 to 836) assessed as hydroge... 24325601
Lysine-specific demethylase 4C IC50 = 2500.0 nM 5.6 Inhibition of recombinant JMJD2C (unknown origin) incubated for 15 mins prior to... 24325601
Lysine-specific demethylase 4E IC50 = 5100.0 nM 5.29 Inhibition of recombinant JMJD2E (unknown origin) incubated for 15 mins prior to... 24325601
Lysine-specific demethylase 3A IC50 = 9100.0 nM 5.04 Inhibition of recombinant JMJD1A (unknown origin) incubated for 15 mins prior to... 24325601
Lysine-specific demethylase 2A IC50 = 12000.0 nM 4.92 Inhibition of recombinant FBXL11 (unknown origin) incubated for 15 mins prior to... 24325601
Lysine-specific demethylase 6B IC50 = 16000.0 nM 4.8 Inhibition of recombinant JMJD3 (unknown origin) incubated for 15 mins prior to ... 24325601
Lysine-specific demethylase 5C IC50 = 37000.0 nM 4.43 Inhibition of recombinant JARID1C (unknown origin) incubated for 15 mins prior t... 24325601

Literature References

PubMed DOI Target Context # Activities
24325601 10.1021/jm4012802 LNCaP 2
24325601 10.1021/jm4012802 Lysine-specific demethylase 5C 1
24325601 10.1021/jm4012802 Lysine-specific demethylase 6B 1
24325601 10.1021/jm4012802 Lysine-specific demethylase 2A 1
24325601 10.1021/jm4012802 Lysine-specific demethylase 3A 1
24325601 10.1021/jm4012802 Lysine-specific demethylase 4E 1
24325601 10.1021/jm4012802 Lysine-specific demethylase 4C 1
24325601 10.1021/jm4012802 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine