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Compound Detail

CHEMBL2051956

DEXNIGULDIPINE
🧪 Phase II
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🧪 Phase II
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2051956
Name DEXNIGULDIPINE
Phase Phase II
Structure Type MOL
InChI Key SVJMLYUFVDMUHP-MGBGTMOVSA-N

Known Names

(r)-niguldipine Dexniguldipine Dexniguldipino
11
Targets
21
Activities
3
Assay Types
3
PK Parameters
20
Publications
3
Known Names

Molecular Properties

609.7
MW (Da)
6.02
ALogP
8
HBA
1
HBD
111.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -dipine; -pine

Extended Properties

Molecular Formula C36H39N3O6
MW 609.72
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.69

Activity Summary

Ki 19 meas. best 9.8
EC50 1 meas. best 7.22
Kd 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.8 9.2767 0.2 3
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.6 7.37 25.1 3
Adrenergic receptor alpha-1
CHEMBL2094251
 Kd 7.3 7.3 50.1 1
Voltage-gated L-type calcium channel
CHEMBL2095177
 Ki 7.22 7.13 59.7 2
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 7.22 7.22 60.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.1 6.9567 79.4 3
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.35 6.35 450.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.18 6.18 660.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.05 6.05 900.0 1
Adenosine receptor A3
CHEMBL256
 Ki 5.72 5.72 1900.0 2
ATP-dependent translocase ABCB1
CHEMBL4302
 Ki 5.64 5.64 2300.0 1
Adenosine receptor A1
CHEMBL318
 Ki 4.38 4.38 41300.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 9.3 mL.min-1.kg-1 Homo sapiens
MRT 15.0 hr Homo sapiens
T1/2 22.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.1585 nM 9.8 Binding affinity was tested on human Alpha-1A adrenergic receptor 9135028
Alpha-1A adrenergic receptor Ki = 0.1995 nM 9.7 Binding affinity was tested on human Alpha-1A adrenergic receptor 9135028
Alpha-1A adrenergic receptor Ki = 4.7 nM 8.33 Ability to displace [3H]prazosin from cloned human Alpha-1A adrenergic receptor 7752182
Alpha-1B adrenergic receptor Ki = 25.12 nM 7.6 Binding affinity was tested on human Alpha-1B adrenergic receptor 9135028
Adrenergic receptor alpha-1 Kd = 50.12 nM 7.3 pA2 for Alpha-1 adrenergic receptor from human prostate. 9135028
Alpha-1B adrenergic receptor Ki = 54.95 nM 7.26 Binding affinity was tested on human Alpha-1B adrenergic receptor 9135028
Alpha-1B adrenergic receptor Ki = 56.0 nM 7.25 Ability to displace [3H]prazosin from cloned human Alpha-1B adrenergic receptor 7752182
Voltage-gated L-type calcium channel Ki = 59.7 nM 7.22 Inhibition of [3H]-isradipine binding to L-type [Ca2+] channel of rat brain memb... 8709132
ATP-dependent translocase ABCB1 EC50 = 60.0 nM 7.22 Compound was tested for inhibition of daunomycin efflux in the resistant human T... 9767638
Alpha-1D adrenergic receptor Ki = 79.43 nM 7.1 Binding affinity was tested on human Alpha-1D adrenergic receptor 9135028
Voltage-gated L-type calcium channel Ki = 92.0 nM 7.04 Displacement of [3H]nitrendipine from rat brain L-type [Ca2+] channel 7752182
Alpha-1D adrenergic receptor Ki = 100.0 nM 7.0 Binding affinity was tested on human Alpha-1D adrenergic receptor 9135028
Alpha-1D adrenergic receptor Ki = 170.0 nM 6.77 Ability to displace [3H]prazosin from cloned human Alpha-1D adrenergic receptor 7752182
Alpha-2C adrenergic receptor Ki = 450.0 nM 6.35 Ability to displace [3H]rauwolscine from cloned human Alpha-2C adrenergic recept... 7752182
Alpha-2B adrenergic receptor Ki = 660.0 nM 6.18 Ability to displace [3H]rauwolscine from cloned human Alpha-2B adrenergic recept... 7752182
Alpha-2A adrenergic receptor Ki = 900.0 nM 6.05 Ability to displace [3H]rauwolscine from cloned human Alpha-2A adrenergic recept... 7752182
Adenosine receptor A3 Ki = 1900.0 nM 5.72 Displacement of [125 I]AB-MECA from human Adenosine A3 receptor expressed in HEK... 10447949
Adenosine receptor A3 Ki = 1900.0 nM 5.72 Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in... 8709132
ATP-dependent translocase ABCB1 Ki = 2300.0 nM 5.64 TP_TRANSPORTER: inhibition of Calcein-AM efflux in CEM/VLB100 cells 10198227
Adenosine receptor A1 Ki = 41300.0 nM 4.38 Displacement of [3H]R-PIA from Adenosine A1 receptor of rat brain membrane 10447949

Literature References

PubMed DOI Target Context # Activities
18426954 10.1124/dmd.108.020479 ADMET 4
9135028 10.1021/jm960697s Alpha-1B adrenergic receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
9135028 10.1021/jm960697s Alpha-1D adrenergic receptor 2
9135028 10.1021/jm960697s Alpha-1A adrenergic receptor 2
7752182 10.1021/jm00010a001 Alpha-1B adrenergic receptor 1
7752182 10.1021/jm00010a001 Alpha-1D adrenergic receptor 1
7752182 10.1021/jm00010a001 Alpha-2A adrenergic receptor 1
7752182 10.1021/jm00010a001 Alpha-2B adrenergic receptor 1
7752182 10.1021/jm00010a001 Alpha-1A adrenergic receptor 1
7752182 10.1021/jm00010a001 Voltage-gated L-type calcium channel 1
10447949 10.1021/jm980688e Adenosine receptor A1 1
10447949 10.1021/jm980688e Adenosine receptor A2a 1
10447949 10.1021/jm980688e Adenosine receptor A3 1
8709132 10.1021/jm9600205 Adenosine receptor A1 1
8709132 10.1021/jm9600205 Adenosine receptor A2a 1
9135028 10.1021/jm960697s Adrenergic receptor alpha-1 1
8709132 10.1021/jm9600205 Voltage-gated L-type calcium channel 1

Data from ChEMBL 36 via Core Engine