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Compound Detail

CHEMBL1986530

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O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(c2ncccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1986530
Phase Preclinical
Structure Type MOL
InChI Key KIUHBHFVVQQALF-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
5
PK Parameters
1
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
2.13
ALogP
6
HBA
1
HBD
95.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25FN6O2
MW 448.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.75

Activity Summary

Ki 10 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 Ki 9.15 9.15 0.7 2
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 7.2 7.2 63.1 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
 Ki 6.9 6.9 125.9 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 Ki 6.7 6.7 199.5 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
 Ki 6.5 6.5 316.2 1
Aurora kinase B
CHEMBL2185
 Ki 6.4 6.4 398.1 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 Ki 6.4 6.4 398.1 1
Dual specificity protein kinase CLK2
CHEMBL4225
 Ki 6.3 6.3 501.2 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 Ki 6.3 6.3 501.2 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2380.0 ng.hr.mL-1 Mus musculus
CL 75.83 mL.min-1.kg-1 Mus musculus
Cmax 2296.54 nM Mus musculus
F 48.0 % Mus musculus
T1/2 0.36 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 Ki = 0.7 nM 9.15 PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer con... -
Poly [ADP-ribose] polymerase 1 Ki = 0.7 nM 9.15 PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer con... -
Dual specificity protein kinase CLK4 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
STE20-like serine/threonine-protein kinase Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 4 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 2 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK2 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Literature References

PubMed DOI Target Context # Activities
22766219 10.1016/j.bmc.2012.06.021 Mus musculus 6

Data from ChEMBL 36 via Core Engine