Compound Detail

CHEMBL17962

HISTIDINE

🧪 Phase II

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🧪 Phase II

N[C@@H](Cc1c[nH]cn1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL17962
Name	HISTIDINE
Phase	Phase II
Structure Type	MOL
InChI Key	HNDVDQJCIGZPNO-YFKPBYRVSA-N

Known Names

FEMA NO. 3694 Histidina Histidine L-histidine NSC-137773

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

155.2

MW (Da)

-0.64

ALogP

HBA

HBD

92.0

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

Flags

Natural Product

USAN Stem	-tidine
USAN Year	1979

Extended Properties

Molecular Formula	C6H9N3O2
MW	155.16
Aromatic Rings	1
Heavy Atoms	11
NP-Likeness	0.45

Indications

Hernias, Diaphragmatic, Congenital Multiple Sclerosis Irritable Bowel Syndrome

Activity Summary

EC50 3 meas. best 5.22

IC50 2 meas. best 4.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.22	4.61	6000.0	2
Unchecked CHEMBL612545	EC50	5.0	5.0	10000.0	1
Large neutral amino acids transporter small subunit 1 CHEMBL4459	IC50	4.7	4.7	20000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
KA	4.0	uM	-
KA	113.0	uM	-
KA	39.0	uM	-
KA	4.0	uM	-
KA	113.0	uM	-
KA	39.0	uM	-
KA	33.0	uM	Homo sapiens
KA	0.13	uM	Mus musculus
KA	10.9	uM	Homo sapiens
KA	0.03	uM	Homo sapiens
KA	0.9	uM	Homo sapiens
KA	0.92	uM	Homo sapiens
KA	0.03	uM	Homo sapiens
KA	10.9	uM	Homo sapiens
KA	1.34	uM	Homo sapiens
KA	0.97	uM	Homo sapiens
Ka	0.03	uM	Homo sapiens
Ka	10.9	uM	Homo sapiens
Ka	32.0	uM	Homo sapiens
Ka	2.1	uM	Homo sapiens
Ka	125.0	uM	Homo sapiens
Ka	6.5	uM	Homo sapiens
KA	0.03	uM	Homo sapiens
KA	10.9	uM	Homo sapiens
KA	9.71	uM	Homo sapiens
KA	37.5	uM	Homo sapiens
Ka	10.9	uM	Homo sapiens
Ka	69.0	uM	Methanothermobacter thermautotrophicus
Ka	82.0	uM	Saccharomyces cerevisiae
KA	0.03	uM	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	6000.0	nM	5.22	Antioxidant activity assessed as inhibition of H2O2-induced ROS production by DC...	23984871
Unchecked	EC50	=	10000.0	nM	5.0	Concentration required for obtaining 50% of the fluorescence intensity of copper...	12729634
Large neutral amino acids transporter small subunit 1	IC50	=	20000.0	nM	4.7	Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed a...	30048132
NON-PROTEIN TARGET	EC50	=	100000.0	nM	4.0	Antioxidant activity assessed as inhibition of H2O2-induced hydroxyl radical for...	23984871

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(97)00158-3	Histidine ammonia-lyase	8
18930395	10.1016/j.bmcl.2008.10.005	Unchecked	3
30048132	10.1021/acs.jmedchem.8b01007	Large neutral amino acids transporter small subunit 1	3
20129782	10.1016/j.bmcl.2010.01.054	Carbonic anhydrase	3
-	10.1016/S0960-894X(97)00158-3	Unchecked	3
31248771	10.1016/j.bmcl.2019.06.033	Large neutral amino acids transporter small subunit 1	3
23984871	10.1021/jm4005225	NON-PROTEIN TARGET	2
17499996	10.1016/j.bmc.2007.03.004	Carbonic anhydrase 1	2
17499996	10.1016/j.bmc.2007.03.004	Carbonic anhydrase 2	2
19464888	10.1016/j.bmcl.2009.05.026	Carbonic anhydrase 4	2
17499996	10.1016/j.bmc.2007.03.004	Carbonic anhydrase 6	2
18627905	10.1016/j.bmcl.2008.06.075	Carbonic anhydrase 3	2
18627905	10.1016/j.bmcl.2008.06.075	Carbonic anhydrase 4	2
23294703	10.1016/j.bmcl.2012.12.009	Unchecked	2
18627905	10.1016/j.bmcl.2008.06.075	Carbonic anhydrase 2	2
18627905	10.1016/j.bmcl.2008.06.075	Carbonic anhydrase 1	2
11714598	10.1016/s0960-894x(01)00608-4	Hairpin ribozyme RNA	2
11278508	10.1074/jbc.m009462200	Monocarboxylate transporter 10	2
19464888	10.1016/j.bmcl.2009.05.026	Carbonic anhydrase 15	2
27881231	10.1016/j.bmcl.2016.11.027	Unchecked	2

Data from ChEMBL 36 via Core Engine