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Compound Detail

CHEMBL1491222

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Oc1c(CN2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1491222
Phase Preclinical
Structure Type MOL
InChI Key KYJSUKDFCORLNT-UHFFFAOYSA-N
8
Targets
24
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

371.8
MW (Da)
4.06
ALogP
4
HBA
1
HBD
39.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19ClFN3O
MW 371.84
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.58

Activity Summary

EC50 15 meas. best 6.8
IC50 9 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.8 5.659 157.0 10
MES-SA/Dx5
CHEMBL613827
 IC50 6.61 6.4 245.5 2
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.24 5.9 572.0 2
Streptokinase A
CHEMBL1293228
 EC50 5.99 5.99 1013.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.81 5.81 1563.0 1
MES-SA
CHEMBL614343
 IC50 5.8 5.78 1584.9 2
A-431
CHEMBL614069
 IC50 5.51 5.455 3090.3 2
Streptococcus
CHEMBL612313
 EC50 4.97 4.97 10753.0 1
Unchecked
CHEMBL612545
 IC50 4.7 4.5033 19790.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 157.0 nM 6.8 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 192.0 nM 6.72 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 200.0 nM 6.7 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
MES-SA/Dx5 IC50 = 245.47 nM 6.61 Cytotoxicity against multidrug resistance human MES-SA/Dx5 cells assessed as cel... 35613553
Unchecked EC50 = 465.0 nM 6.33 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
ATP-dependent molecular chaperone HSP82 EC50 = 572.0 nM 6.24 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
MES-SA/Dx5 IC50 = 645.65 nM 6.19 Cytotoxicity against multidrug resistance human MES-SA/Dx5 cells assessed as cel... 35613553
Unchecked EC50 = 693.0 nM 6.16 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Streptokinase A EC50 = 1013.0 nM 5.99 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 1563.0 nM 5.81 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
MES-SA IC50 = 1584.89 nM 5.8 Cytotoxicity against human MES-SA cells assessed as cell growth inhibition incub... 35613553
MES-SA IC50 = 1737.8 nM 5.76 Cytotoxicity against human MES-SA cells assessed as cell growth inhibition incub... 35613553
ATP-dependent molecular chaperone HSP82 EC50 = 2743.0 nM 5.56 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
A-431 IC50 = 3090.3 nM 5.51 Cytotoxicity against human A-431 cells expressing ABCB1 assessed as cell growth ... 35613553
A-431 IC50 = 3981.07 nM 5.4 Cytotoxicity against human A-431 cells assessed as cell growth inhibition after ... 35613553
Unchecked EC50 = 6360.0 nM 5.2 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 8201.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Streptococcus EC50 = 10753.0 nM 4.97 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 14000.0 nM 4.85 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked IC50 = 19790.0 nM 4.7 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -

Literature References

PubMed DOI Target Context # Activities
22525317 10.1016/j.bmcl.2012.03.096 Unchecked 4
35613553 10.1021/acs.jmedchem.2c00076 Unchecked 3
35613553 10.1021/acs.jmedchem.2c00076 MES-SA 2
35613553 10.1021/acs.jmedchem.2c00076 MES-SA/Dx5 2
35613553 10.1021/acs.jmedchem.2c00076 A-431 2

Data from ChEMBL 36 via Core Engine