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Compound Detail

CHEMBL1622

FOLIC ACID
💊 Approved Drug
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💊 Approved Drug
Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1622
Name FOLIC ACID
Phase Approved
Structure Type MOL
InChI Key OVBPIULPVIDEAO-LBPRGKRZSA-N

Known Names

Acide folique Acido folico Acidum folicum B03BB01 Bio science Folacin Folate Foldine Folettes Foliamin Folic acid Folic acid component of folvron +16 more
7
Targets
12
Activities
3
Assay Types
1
PK Parameters
20
Publications
28
Known Names
20
Indications

Molecular Properties

441.4
MW (Da)
-0.04
ALogP
9
HBA
6
HBD
213.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1982
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral Parenteral

Flags

Natural Product

Extended Properties

Molecular Formula C19H19N7O6
MW 441.40
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.40

Indications

Acne Vulgaris Anemia Anemia Anemia, Iron-Deficiency Depressive Disorder Depressive Disorder Diabetes Mellitus, Type 2 Folic Acid Deficiency Kidney Failure, Chronic Kidney Failure, Chronic Osteoporosis Alzheimer Disease Arthritis, Rheumatoid Carcinoma, Non-Small-Cell Lung Cleft Lip Cleft Palate Colorectal Neoplasms Colorectal Neoplasms Diabetes Mellitus, Type 1 Epilepsy

ATC Classification

B03BB01
folic acid
Level 1: BLOOD AND BLOOD FORMING ORGANS
Level 2: ANTIANEMIC PREPARATIONS
B03BB51
folic acid, combinations
Level 1: BLOOD AND BLOOD FORMING ORGANS
Level 2: ANTIANEMIC PREPARATIONS
V04CX02
folic acid
Level 1: VARIOUS
Level 2: DIAGNOSTIC AGENTS

Activity Summary

IC50 4 meas. best 6.3
Kd 4 meas. best 9.0
Ki 4 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 9.0 9.0 1.0 1
KB
CHEMBL398
 IC50 6.3 6.3 500.0 1
Dihydrofolate reductase
CHEMBL1809
 Kd 6.09 5.59 810.0 3
CCRF-CEM
CHEMBL382
 Ki 5.05 5.05 8950.0 1
Solute carrier organic anion transporter family member 1A3
CHEMBL2073707
 Ki 4.85 4.85 14100.0 1
Thymidylate synthase
CHEMBL1952
 Ki 4.4 4.4 40000.0 1
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 4.28 4.28 52500.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 135.0 nM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1.0 nM 9.0 Dissociation constant against folic acid receptor (FAR); Value ranges from 0.1-1... 15916424
KB IC50 = 500.0 nM 6.3 Photocytotoxicity against human KB cells overexpressing folate receptor assessed... 24088087
Dihydrofolate reductase Kd = 810.0 nM 6.09 Thermodynamic Dissociation Constant for compound-Phe31-dihydrofolate reductase (... 3275776
Dihydrofolate reductase Kd = 4400.0 nM 5.36 Thermodynamic Dissociation Constant for compound-Tyr31-dihydrofolate reductase (... 3275776
Dihydrofolate reductase Kd = 4800.0 nM 5.32 Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (... 3275776
CCRF-CEM Ki = 8950.0 nM 5.05 Tested for inhibition of [14C]-DDATHF influx in CEM/MTX cells of human leukemic ... 8035423
Solute carrier organic anion transporter family member 1A3 Ki = 14100.0 nM 4.85 TP_TRANSPORTER: inhibition of MTX uptake in OAT-K1-expressing MDCK cells 10869408
Thymidylate synthase Ki = 40000.0 nM 4.4 Inhibitory constant of thymidylate synthase was determined in human AML cells 3470522
Aldo-keto reductase family 1 member B1 IC50 = 52500.0 nM 4.28 Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as subst... 27666634

Literature References

PubMed DOI Target Context # Activities
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
1560436 10.1021/jm00085a010 L1210 7
2738891 10.1021/jm00127a026 Sus scrofa 4
4009615 10.1021/jm00145a012 Folylpolyglutamate synthase, mitochondrial 3
20014752 10.1021/tx900326k Hepatotoxicity 3
3275776 10.1021/jm00396a019 Dihydrofolate reductase 3
- 10.1016/j.cropro.2007.02.012 Cenchrus americanus 3
1992148 10.1021/jm00105a070 ADMET 3
2738886 10.1021/jm00127a019 Folylpolyglutamate synthase, mitochondrial 3
1895294 10.1021/jm00113a011 Folylpolyglutamate synthase, mitochondrial 2
3470522 10.1021/jm00387a016 Thymidylate synthase 2
3100797 10.1021/jm00157a600 Thymidylate synthase 2
8035423 10.1021/jm00040a008 CCRF-CEM 2
31155430 10.1016/j.bmcl.2019.05.047 KB 2
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
10101033 - Solute carrier organic anion transporter family member 1A3 2
19014883 10.1016/j.bmcl.2008.10.129 Unchecked 2
12036927 - ATP-binding cassette sub-family C member 4 2
24799086 10.1002/hep.27206 Homo sapiens 2
9827570 10.1016/s0014-5793(98)01328-3 Solute carrier family 22 member 6 2

Data from ChEMBL 36 via Core Engine