Compound Detail

CHEMBL501680

BILIRUBIN

Phase I

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Phase I

C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL501680
Name	BILIRUBIN
Phase	Phase I
Structure Type	MOL
InChI Key	BPYKTIZUTYGOLE-IFADSCNNSA-N

Known Names

(4z,15z)-bilirubin ix.alpha. Bilirubin Bilirubin ix.alpha. Bilirubin test Cholerythrin Hematoidin NSC-26685

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

584.7

MW (Da)

4.53

ALogP

HBA

HBD

164.4

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

Extended Properties

Molecular Formula	C33H36N4O6
MW	584.67
Aromatic Rings	2
Heavy Atoms	43
NP-Likeness	0.91

Indications

Alzheimer Disease

Activity Summary

IC50 2 meas. best 5.88

Ki 2 meas. best 6.14

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Solute carrier organic anion transporter family member 1B1 CHEMBL1697668	Ki	6.14	6.14	720.0	1
Solute carrier organic anion transporter family member 1B1 CHEMBL1697668	IC50	5.88	5.88	1318.3	1
Solute carrier organic anion transporter family member 1B3 CHEMBL1743121	Ki	5.58	5.58	2630.0	1
Solute carrier organic anion transporter family member 1B3 CHEMBL1743121	IC50	5.47	5.47	3388.4	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Solute carrier organic anion transporter family member 1B1	Ki	=	720.0	nM	6.14	Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells	23571415
Solute carrier organic anion transporter family member 1B1	IC50	=	1318.26	nM	5.88	pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO ce...	23571415
Solute carrier organic anion transporter family member 1B3	Ki	=	2630.0	nM	5.58	Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells	23571415
Solute carrier organic anion transporter family member 1B3	IC50	=	3388.44	nM	5.47	pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO ce...	23571415

Literature References

PubMed	DOI	Target Context	# Activities
24156291	10.1021/np4005807	Salmonella typhimurium	4
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1A9	4
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1-6	4
18304823	10.1016/j.bmc.2008.02.008	ADMET	3
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B1	3
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B3	3
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 2B7	3
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1A1	2
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 2B17	2
12568656	10.1042/bj20030034	Solute carrier organic anion transporter family member 1B1	2
12568656	10.1042/bj20030034	Solute carrier organic anion transporter family member 1B3	2
18304823	10.1016/j.bmc.2008.02.008	Caco-2	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1A4	1
20190787	10.1038/nrd3028	Solute carrier organic anion transporter family member 1B1	1
11134001	10.1074/jbc.m004968200	Solute carrier organic anion transporter family member 1B1	1
12568656	10.1042/bj20030034	Solute carrier organic anion transporter family member 1A2	1
8045503	10.1016/0270-9139(94)90194-5	Solute carrier organic anion transporter family member 1A1	1
20020916	10.1080/15376510701857262	Phospholipidosis	1
20799726	10.1021/mp100103e	Phospholipidosis	1

Data from ChEMBL 36 via Core Engine