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Compound Detail

CHEMBL31891

BRODIMOPRIM
🧪 Phase II
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🧪 Phase II
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31891
Name BRODIMOPRIM
Phase Phase II
Structure Type MOL
InChI Key BFCRRLMMHNLSCP-UHFFFAOYSA-N

Known Names

Brodimoprim Brodimoprima Brodimoprime
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
16
Publications
3
Known Names
1
Indications

Molecular Properties

339.2
MW (Da)
2.01
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -prim

Extended Properties

Molecular Formula C13H15BrN4O2
MW 339.19
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.13

Indications

Bacterial Infections

ATC Classification

J01EA02
brodimoprim
Level 1: ANTIINFECTIVES FOR SYSTEMIC USE
Level 2: ANTIBACTERIALS FOR SYSTEMIC USE

Activity Summary

Ki 5 meas. best 9.22
IC50 4 meas. best 8.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 Ki 9.22 9.22 0.6 1
Dihydrofolate reductase
CHEMBL1809
 IC50 8.53 8.53 3.0 1
Dihydrofolate reductase
CHEMBL4888
 Ki 8.18 8.18 6.6 1
Dihydrofolate reductase
CHEMBL2902
 Ki 7.95 7.615 11.3 2
Dihydrofolate reductase
CHEMBL2363
 IC50 7.82 7.82 15.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.77 7.77 17.0 1
Dihydrofolate reductase
CHEMBL1926
 IC50 7.51 7.51 31.0 1
Dihydrofolate reductase
CHEMBL2575
 Ki 4.54 4.54 28840.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 0.6026 nM 9.22 Inhibition constant against binding of Escherichia coli dihydrofolate reductase 3290487
Dihydrofolate reductase IC50 = 2.951 nM 8.53 Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase. 8941396
Dihydrofolate reductase Ki = 6.607 nM 8.18 Inhibitory activity against Escherichia coli dihydrofolate reductase 1899453
Dihydrofolate reductase Ki = 11.3 nM 7.95 Inhibition constant of compound against Lactobacillus casei dihydrofolate reduct... 6438320
Dihydrofolate reductase IC50 = 15.0 nM 7.82 Inhibition of rat liver Dihydrofolate Reductase 9357537
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 17.0 nM 7.77 Inhibition of Toxoplasma gondii Dihydrofolate Reductase 9357537
Dihydrofolate reductase IC50 = 31.0 nM 7.51 Inhibition of Pneumocystis carinii Dihydrofolate Reductase 9357537
Dihydrofolate reductase Ki = 52.48 nM 7.28 Inhibitory activity against Lactobacillus casei dihydrofolate reductase 2502631
Dihydrofolate reductase Ki = 28840.32 nM 4.54 Inhibitory activity against chicken liver dihydrofolate reductase 2502631

Literature References

PubMed DOI Target Context # Activities
31103404 10.1016/j.bmc.2019.04.032 Mycobacterium leprae 13
6438320 10.1021/jm00378a025 Dihydrofolate reductase 2
3934385 10.1021/jm00150a026 Escherichia coli 2
9357537 10.1021/jm970399a Dihydrofolate reductase 2
9357537 10.1021/jm970399a Unchecked 2
2502631 10.1021/jm00128a035 Dihydrofolate reductase 2
11495588 10.1021/jm000226c Dihydrofolate reductase 1
3701780 10.1021/jm00155a006 Dihydrofolate reductase 1
3701780 10.1021/jm00155a006 No relevant target 1
8941396 10.1021/jm960491r Dihydrofolate reductase 1
8941396 10.1021/jm960491r No relevant target 1
1507206 10.1021/jm00095a016 Dihydrofolate reductase 1
1899453 10.1021/jm00105a008 Dihydrofolate reductase 1
9357537 10.1021/jm970399a Bifunctional dihydrofolate reductase-thymidylate synthase 1
2502631 10.1021/jm00128a035 No relevant target 1
3290487 10.1021/jm00402a025 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine