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Compound Detail

CHEMBL4564126

TP-008
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Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2cnccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4564126
Name TP-008
Phase Preclinical
Structure Type MOL
InChI Key LVEUPFUJRKZPEN-UHFFFAOYSA-N
7
Targets
22
Activities
3
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

411.8
MW (Da)
2.84
ALogP
6
HBA
1
HBD
95.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C20H15ClFN5O2
MW 411.82
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.63

Activity Summary

IC50 14 meas. best 7.6
Ki 7 meas. best 5.73
EC50 1 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TGF-beta receptor type-1
CHEMBL4439
 IC50 7.6 7.16 25.0 7
Activin receptor type-1B
CHEMBL5310
 IC50 6.9 6.472 125.9 5
TGF-beta receptor type-1
CHEMBL4439
 EC50 6.63 6.63 234.4 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.73 5.73 1862.1 3
Mitogen-activated protein kinase kinase kinase 2
CHEMBL5914
 IC50 5.66 5.66 2200.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.0 5.0 10000.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.0 5.0 10000.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.3 4.3 50118.7 1

Pharmacokinetic Data

Parameter Value Units Species
CL 29.0 mL.min-1.kg-1 Rattus norvegicus
F 62.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TGF-beta receptor type-1 IC50 = 25.12 nM 7.6 Inhibition of ALK5 (unknown origin) using fluorescein-labeled peptide substrate ... 27460209
TGF-beta receptor type-1 IC50 = 25.12 nM 7.6 Lathascreen (Takeda) (TGFBR1) -
TGF-beta receptor type-1 IC50 = 25.0 nM 7.6 Enzyme kinetic assays -
TGF-beta receptor type-1 IC50 = 25.0 nM 7.6 Affinity Biochemical interaction (Lathascreen (Takeda)) EUB0000312b TGFBR1 -
Activin receptor type-1B IC50 = 125.89 nM 6.9 Radioactive kinase assay (ACVR1B) -
Activin receptor type-1B IC50 = 126.0 nM 6.9 Affinity Biochemical interaction (Radioactive kinase assay (ACVR1B)) EUB0000312b... -
TGF-beta receptor type-1 EC50 = 234.42 nM 6.63 Inhibition of ALK5 in TGF beta1-stimulated HEK293T cells by SMAD binding element... 27460209
TGF-beta receptor type-1 IC50 = 245.0 nM 6.61 Reporter gene assay (TGFBR1) -
TGF-beta receptor type-1 IC50 = 245.0 nM 6.61 Affinity On-target Cellular interaction (Reporter gene assay) EUB0000312b TGFBR1 -
TGF-beta receptor type-1 IC50 = 316.23 nM 6.5 Radioactive kinase assay (TGFBR1) -
Activin receptor type-1B IC50 = 526.0 nM 6.28 Affinity On-target Cellular interaction (Reporter gene assay) EUB0000312b ACVR1B -
Activin receptor type-1B IC50 = 526.0 nM 6.28 Reporter gene assay (ACVR1B) -
Activin receptor type-1B IC50 = 1000.0 nM 6.0 Lathascreen (Takeda) (ACVR1B) -
5-hydroxytryptamine receptor 2B Ki = 1881.0 nM 5.73 GPCRScan assay: inhibition of 5-HT2B -
5-hydroxytryptamine receptor 2B Ki = 1862.09 nM 5.73 GPCRScan assay: inhibition of 5-HT2B -
5-hydroxytryptamine receptor 2B Ki = 1881.0 nM 5.73 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000312b HTR2B -
Mitogen-activated protein kinase kinase kinase 2 IC50 = 2200.0 nM 5.66 Inhibition of MAP3K2 (unknown origin) 27460209
Sodium-dependent dopamine transporter Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of DAT -
Sodium-dependent dopamine transporter Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of DAT -
Sigma non-opioid intracellular receptor 1 Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of Sigma 1 -

Literature References

PubMed DOI Target Context # Activities
27460209 10.1016/j.bmcl.2016.07.030 ADMET 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4507308 Unchecked 8
- 10.6019/CHEMBL5724696 U2OS 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL4689842 HEK-293T 5
27460209 10.1016/j.bmcl.2016.07.030 Unchecked 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507308 TGF-beta receptor type-1 4
- 10.6019/CHEMBL4507308 5-hydroxytryptamine receptor 2B 3
- 10.6019/CHEMBL4507308 Activin receptor type-1B 3
- 10.6019/CHEMBL4507308 Sodium-dependent dopamine transporter 3
- 10.6019/CHEMBL4507308 Sigma non-opioid intracellular receptor 1 3
27460209 10.1016/j.bmcl.2016.07.030 Serine/threonine-protein kinase Sgk1 2
27460209 10.1016/j.bmcl.2016.07.030 Serine/threonine-protein kinase PAK 6 2
27460209 10.1016/j.bmcl.2016.07.030 Serine/threonine-protein kinase PAK 4 2
27460209 10.1016/j.bmcl.2016.07.030 Proto-oncogene tyrosine-protein kinase Src 2

Data from ChEMBL 36 via Core Engine