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Compound Detail

CHEMBL1215331

PF-03882845
Phase I
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Phase I
N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1215331
Name PF-03882845
Phase Phase I
Structure Type MOL
InChI Key XNULRSOGWPFPBL-REWPJTCUSA-N

Known Names

Pf-03882845 PF-3882845
5
Targets
9
Activities
1
Assay Types
3
PK Parameters
20
Publications
2
Known Names
2
Indications
1
Mechanisms

Molecular Properties

419.9
MW (Da)
5.26
ALogP
4
HBA
1
HBD
76.7
PSA (Ų)
0.74
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product Chemical Probe

Extended Properties

Molecular Formula C24H22ClN3O2
MW 419.91
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.68

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Mineralocorticoid receptor antagonist ANTAGONIST Mineralocorticoid receptor ✓ ✓

Indications

Diabetes Mellitus, Type 2 Diabetic Nephropathies

Activity Summary

IC50 9 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 8.05 7.955 9.0 4
Progesterone receptor
CHEMBL208
 IC50 6.38 6.38 416.0 2
Histone-lysine N-methyltransferase NSD3
CHEMBL3108646
 IC50 5.5 5.5 3200.0 1
Histone-lysine N-methyltransferase NSD2
CHEMBL3108645
 IC50 5.12 5.12 7600.0 1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
CHEMBL3588738
 IC50 4.92 4.92 12000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.8 mL.min-1.kg-1 Rattus norvegicus
F 86.0 % Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 9.0 nM 8.05 Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human... 20672822
Mineralocorticoid receptor IC50 = 9.0 nM 8.05 Binding affinity to mineralocorticoid receptor (unknown origin) 24738581
Mineralocorticoid receptor IC50 = 9.2 nM 8.04 Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based... 24738581
Mineralocorticoid receptor IC50 = 21.0 nM 7.68 Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human... 20672822
Progesterone receptor IC50 = 416.0 nM 6.38 Antagonist activity at progesterone receptor 20672822
Progesterone receptor IC50 = 416.0 nM 6.38 Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cell... 24738581
Histone-lysine N-methyltransferase NSD3 IC50 = 3200.0 nM 5.5 Inhibition of N-terminal GST-fused recombinant human NSD3 (1021 to 1322 residues... 37182335
Histone-lysine N-methyltransferase NSD2 IC50 = 7600.0 nM 5.12 Inhibition of N-terminal polyhistidine-tagged human NSD2 expressed in baculoviru... 37182335
Histone-lysine N-methyltransferase, H3 lysine-36 specific IC50 = 12000.0 nM 4.92 Inhibition of N-terminal polyhistidine-tagged recombinant human NSD1 (1538 to 26... 37182335

Literature References

PubMed DOI Target Context # Activities
20672822 10.1021/jm100505n Rattus norvegicus 9
24738581 10.1021/jm500206r Unchecked 4
20672822 10.1021/jm100505n Unchecked 3
24738581 10.1021/jm500206r No relevant target 3
- 10.6019/CHEMBL5724709 HEK-293T 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
24738581 10.1021/jm500206r Mineralocorticoid receptor 2
20672822 10.1021/jm100505n Mineralocorticoid receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5724709 Fibroblast 2
24738581 10.1021/jm500206r ADMET 1
37182335 10.1016/j.ejmech.2023.115440 Histone-lysine N-methyltransferase NSD2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
24738581 10.1021/jm500206r Androgen receptor 1
24738581 10.1021/jm500206r Glucocorticoid receptor 1
24738581 10.1021/jm500206r Progesterone receptor 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
20672822 10.1021/jm100505n Progesterone receptor 1
20672822 10.1021/jm100505n Glucocorticoid receptor 1

Data from ChEMBL 36 via Core Engine