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Compound Detail

CHEMBL4456585

WM-1119
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O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2ccccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4456585
Name WM-1119
Phase Preclinical
Structure Type MOL
InChI Key QLXULUNLCRKWRD-UHFFFAOYSA-N
7
Targets
16
Activities
3
Assay Types
15
PK Parameters
20
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
2.65
ALogP
4
HBA
2
HBD
88.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C18H13F2N3O3S
MW 389.38
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.25

Activity Summary

IC50 11 meas. best 8.7
Ki 3 meas. best 6.41
Kd 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase KAT6A
CHEMBL3774298
 IC50 8.7 7.672 2.0 5
Histone acetyltransferase KAT6A
CHEMBL3774298
 Kd 8.7 8.7 2.0 1
Methionine aminopeptidase 2
CHEMBL3922
 Kd 8.7 8.7 2.0 1
Histone acetyltransferase KAT6B
CHEMBL3774300
 IC50 8.2 7.4 6.3 2
Methionine aminopeptidase 2
CHEMBL3922
 IC50 7.43 7.43 37.0 1
Unchecked
CHEMBL612545
 IC50 7.29 7.29 51.0 1
EMRK1184
CHEMBL4569158
 IC50 6.6 6.6 250.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.41 6.4033 389.1 3
Histone acetyltransferase KAT5
CHEMBL5750
 IC50 5.06 5.06 8700.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2414.16 ng.hr.mL-1 Rattus norvegicus
AUC 5061.94 ng.hr.mL-1 Rattus norvegicus
AUC 14796.44 ng.hr.mL-1 Rattus norvegicus
CL 21.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 2900.0 nM Rattus norvegicus
Cmax 14000.0 nM Rattus norvegicus
F 18.0 % Rattus norvegicus
F 56.0 % Rattus norvegicus
T1/2 0.2167 hr Mus musculus
T1/2 0.9333 hr Homo sapiens
T1/2 7.7 hr Rattus norvegicus
T1/2 6.4 hr Rattus norvegicus
T1/2 6.0 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone acetyltransferase KAT6A IC50 = 2.0 nM 8.7 Inhibition of KAT6A (unknown origin) by SPR analysis 37651878
Methionine aminopeptidase 2 Kd = 2.0 nM 8.7 Biochemical activity-MetAP2 using Mn -
Histone acetyltransferase KAT6A Kd = 2.0 nM 8.7 Affinity Biochemical interaction (Surface plasmon resonance (SPR)) EUB0000329a M... -
Histone acetyltransferase KAT6A IC50 = 6.3 nM 8.2 Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues... 32118427
Histone acetyltransferase KAT6B IC50 = 6.3 nM 8.2 Affinity On-target Cellular interaction (HAT binding assay) EUB0000329a MYST4 -
Methionine aminopeptidase 2 IC50 = 37.0 nM 7.43 Biochemical activity-MetAP2 using Co -
Histone acetyltransferase KAT6A IC50 = 37.0 nM 7.43 Selectivity interaction (HAT panel) EUB0000329a MYST3 -
Histone acetyltransferase KAT6A IC50 = 37.0 nM 7.43 Selectivity interaction (AlphaScreen) EUB0000329a MYST3 -
Unchecked IC50 = 51.0 nM 7.29 Biochemical Assay: Active Moz protein was expressed as N-terminal fusion protein... -
EMRK1184 IC50 = 250.0 nM 6.6 Proliferation assay with EMRK1184 lymphoma cells -
Histone acetyltransferase KAT6A IC50 = 250.0 nM 6.6 Affinity Phenotypic Cellular interaction (Growth inhibition assays in EMRK1184 l... -
Histone acetyltransferase KAT6B IC50 = 250.0 nM 6.6 Affinity Phenotypic Cellular interaction (Growth inhibition assays in EMRK1184 l... -
D(2) dopamine receptor Ki = 389.05 nM 6.41 GPCRScan assay: inhibition of D2 -
D(2) dopamine receptor Ki = 397.52 nM 6.4 GPCRScan assay: inhibition of D2 -
D(2) dopamine receptor Ki = 397.52 nM 6.4 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000329a DRD2 -
Histone acetyltransferase KAT5 IC50 = 8700.0 nM 5.06 Selectivity interaction (HAT panel) EUB0000329a KAT5 -

Literature References

PubMed DOI Target Context # Activities
32118427 10.1021/acs.jmedchem.9b02071 ADMET 27
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 Fibroblast 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
32118427 10.1021/acs.jmedchem.9b02071 No relevant target 4
- 10.6019/CHEMBL4507321 D(2) dopamine receptor 3
- 10.6019/CHEMBL4507321 GABA-A receptor; anion channel 2
- 10.6019/CHEMBL4507321 Methionine aminopeptidase 2 2
- 10.6019/CHEMBL5608109 Hepatocyte spheroids 2
- 10.6019/CHEMBL5212743 Histone acetyltransferase KAT6A 2
- 10.6019/CHEMBL4507321 Beta-1 adrenergic receptor 1
- 10.6019/CHEMBL4507321 Beta-3 adrenergic receptor 1
- 10.6019/CHEMBL4507321 Unchecked 1
- 10.6019/CHEMBL4507321 MEF 1
- 10.6019/CHEMBL4507321 Kappa-type opioid receptor 1
- 10.1021/acschembio.2c00877 Colon organoid 1

Data from ChEMBL 36 via Core Engine