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Compound Detail

CHEMBL5070745

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O=C(O)c1cnc(SCCCc2ccccc2)[nH]c1=O

Basic Information

ChEMBL ID CHEMBL5070745
Phase Preclinical
Structure Type MOL
InChI Key KVLLCVZEILXFDP-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
2.19
ALogP
4
HBA
2
HBD
83.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N2O3S
MW 290.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.27

Activity Summary

IC50 11 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 5.82 5.125 1500.0 2
HL-60
CHEMBL383
IC50 4.85 4.85 14000.0 1
Hypoxia-inducible factor 1-alpha inhibitor
CHEMBL5909
IC50 4.53 4.53 29800.0 1
Lysine-specific demethylase 3B
CHEMBL3784906
IC50 4.24 4.24 57500.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
IC50 4.23 4.23 58900.0 1
Lysine-specific demethylase 4D
CHEMBL6138
IC50 4.23 4.23 59100.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
IC50 4.17 4.17 68300.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
IC50 4.16 4.16 70000.0 1
Lysine-specific demethylase 4A
CHEMBL5896
IC50 4.13 4.13 74200.0 1
NB-4
CHEMBL614188
IC50 4.03 4.03 94000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of recombinant human MINA53 expressed in Escherichia coli BL21 (DE3) ... 34843649
HL-60 IC50 = 14000.0 nM 4.85 Antiproliferative activity against human HL-60 cells incubated for 48 hrs by WST... 34843649
Hypoxia-inducible factor 1-alpha inhibitor IC50 = 29800.0 nM 4.53 Inhibition of human FIH using HLEVVKLLLEAGADVNAQDK-CONH2 as substrate preincubat... 34843649
Unchecked IC50 = 36900.0 nM 4.43 Inhibition of recombinant human NO66 expressed in Escherichia coli BL21 (DE3) us... 34843649
Lysine-specific demethylase 3B IC50 = 57500.0 nM 4.24 Inhibition of human N-terminal His6-tagged KDM3B (L882 to S1761 residues) expres... 34843649
Lysine-specific demethylase 4D IC50 = 59100.0 nM 4.23 Inhibition of human N-terminal His6-tagged KDM4D (M1 to G373 residues) expressed... 34843649
Lysine-specific demethylase 5B IC50 = 58900.0 nM 4.23 Inhibition of human N-terminal His6-tagged KDM5B (L882 to S1761 residues) expres... 34843649
Lysine-specific demethylase 2A IC50 = 68300.0 nM 4.17 Inhibition of human N-terminal His6-tagged KDM2A (M1 to P517 residues) expressed... 34843649
Lysine-specific demethylase 6B IC50 = 70000.0 nM 4.16 Inhibition of human KDM6B (D1141 to R1641 residues) expressed in Escherichia col... 34843649
Lysine-specific demethylase 4A IC50 = 74200.0 nM 4.13 Inhibition of human N-terminal His6-tagged KDM4A (M1 to L359 residues) expressed... 34843649
NB-4 IC50 = 94000.0 nM 4.03 Antiproliferative activity against human NB-4 cells incubated for 48 hrs by WST-... 34843649

Literature References

Data from ChEMBL 36 via Core Engine