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Compound Detail

CHEMBL471728

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CN(C)c1ccccc1CN1CCCN(Cc2ccccc2N(C)C)C1c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471728
Phase Preclinical
Structure Type MOL
InChI Key KVQOGDQTWWCZFX-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
4.62
ALogP
5
HBA
0
HBD
25.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35N5
MW 429.61
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.72

Activity Summary

IC50 7 meas. best 5.3
EC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Zinc finger protein GLI1/GLI2
CHEMBL4523629
 IC50 5.3 5.3 5000.0 1
Sonic hedgehog protein
CHEMBL5387
 IC50 5.3 5.3 5000.0 1
Unchecked
CHEMBL612545
 IC50 5.3 5.2567 5000.0 3
Molecular identity unknown
CHEMBL612546
 EC50 5.3 5.165 5000.0 2
Molecular identity unknown
CHEMBL612546
 IC50 5.3 5.3 5000.0 1
Zinc finger protein GLI1
CHEMBL5461
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Molecular identity unknown EC50 = 5000.0 nM 5.3 Inhibition of Hh signaling pathway in Shh-LIGHT2 incorporated mouse NIH 3T3 cell... 26976215
Molecular identity unknown IC50 = 5000.0 nM 5.3 Inhibition of Hedgehog signaling in human Shh-L2 cells 17494766
Sonic hedgehog protein IC50 = 5000.0 nM 5.3 Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase... 19309080
Unchecked IC50 = 5000.0 nM 5.3 Antagonist activity at hedgehog receptor 20708941
Zinc finger protein GLI1/GLI2 IC50 = 5000.0 nM 5.3 Inhibition of GLI1/GLI2 in mouse Shh Light2 cells assessed as reduction in endog... 30986059
Unchecked IC50 = 5000.0 nM 5.3 Induction of mitotic arrest in human multiple myeloma cells 34974338
Unchecked IC50 = 6830.0 nM 5.17 Inhibition of Ebolavirus glycoprotein/matrix protein VP40 entry in human HeLa ce... 29624387
Molecular identity unknown EC50 = 9270.0 nM 5.03 Inhibition of Hh signaling pathway in mouse TM3 cells assessed as downregulation... 26976215
Zinc finger protein GLI1 IC50 = 40000.0 nM 4.4 Inhibition of human Gli1-mediated transcriptional activity in human Rh30 cells a... 20605720

Literature References

PubMed DOI Target Context # Activities
17494766 10.1073/pnas.0609699104 NIH3T3 7
17494766 10.1073/pnas.0609699104 Molecular identity unknown 5
17494766 10.1073/pnas.0609699104 Unchecked 5
26976215 10.1016/j.bmcl.2016.03.013 Molecular identity unknown 4
17494766 10.1073/pnas.0609699104 Zinc finger protein GLI1 4
29624387 10.1021/acs.jmedchem.8b00035 Unchecked 4
17494766 10.1073/pnas.0609699104 NON-PROTEIN TARGET 4
17494766 10.1073/pnas.0609699104 HepG2 3
17494766 10.1073/pnas.0609699104 HEK293 3
- 10.1039/C3MD00334E NON-PROTEIN TARGET 3
17494766 10.1073/pnas.0609699104 PANC-1 3
17494766 10.1073/pnas.0609699104 Jurkat 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
17494766 10.1073/pnas.0609699104 CWR22R 1
17494766 10.1073/pnas.0609699104 Zinc finger protein GLI2 1
19309080 10.1021/jm801420y Sonic hedgehog protein 1
20605720 10.1016/j.bmc.2010.05.001 Zinc finger protein GLI1 1
- 10.1039/C3MD00334E SK-N-SH 1
- 10.1039/C3MD00334E SK-N-FI 1

Data from ChEMBL 36 via Core Engine