lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human ANBL-6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 7763.5 nM (pChEMBL 5.110000133514404)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human ADRB3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using Ser/Thr 03 peptide substrate after 4 hrs by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChIKey: XDJCLCLBSGGNKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): Cl.Oc1ccc2c(c1)C1(CCC2)CCN(Cc2ccccc2)CC1
InChIKey: GVMJOAJWVMWJEQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 307.44, ALogP 4.26, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cl.c1ccc(CCN2CCC3(CCc4ccccc43)CC2)cc1
InChIKey: IUJJLIQRPSQMIV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 291.44, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): CCCCCCN1CCC2(CCc3ccccc32)CC1.Cl
InChIKey: XVPXBUKHTAEPCV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 271.45, ALogP 4.55, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): COc1ccc(CN2CCC3(CCc4ccccc43)CC2)cc1.Cl
InChIKey: FTRJJOVDAZETHK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 307.44, ALogP 4.18, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCCCN1CCC2(CCc3ccccc32)CC1.Cl
InChIKey: KTEGXUKOPJSQCN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 243.39, ALogP 3.77, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cl.O=S(=O)(NC[C@H]1CC[C@H](CNC2=NC3CCc4ccccc4C3C2)CC1)c1ccccc1
InChIKey: SQZSLWXALGVXKB-BCRCRYCOSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity for human Neuropeptide Y receptor type 5 in HEK293 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 451.64, ALogP 4.26, HBA 4, HBD 2, PSA 70.56, QED 0.69
Compound (SMILES): CCCCCC[C@@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: SKJOWRKZHPAFFY-DCDHKWOESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 676.7, ALogP 5.88, HBA 4, HBD 5, PSA 143.63, QED 0.15
Compound (SMILES): CC(=N)NCCCC[C@H](N)C(=O)O.Cl.Cl
InChIKey: OQIBCXRAFAHXMM-KLXURFKVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: The concentration required for inhibition of Human inducible nitric oxide synthase (iNOS) isoform
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 187.24, ALogP 0.16, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]c(C#N)cc3c2C1
InChIKey: WDDZPZKGLZNGEH-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of bovine hippocampus.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
InChIKey: AJMVNIXLWRBDLU-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of bovine hippocampus.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 313.45, ALogP 3.25, HBA 2, HBD 2, PSA 62.12, QED 0.86
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
InChIKey: FBQVSOZYMOLIKP-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of bovine hippocampus.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 466.63, ALogP 3.79, HBA 4, HBD 2, PSA 99.5, QED 0.43
Compound (SMILES): CCCN(CC1CC1)[C@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
InChIKey: YQWYZWBIKZPITE-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of bovine hippocampus.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 325.46, ALogP 3.25, HBA 2, HBD 2, PSA 62.12, QED 0.86
Compound (SMILES): CCCN(CC(C)C)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: WQCPRDLCQLSJEB-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 312.46, ALogP 4.21, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CN(C)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: POFUCJDEJGFAAC-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 242.32, ALogP 2.4, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CC(C)C)[C@@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: MWJQJAAIZHSGLU-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 284.45, ALogP 4.39, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): C=CCN1CCc2cccc3c2[C@@H]1Cc1cccc(O)c1-3
InChIKey: AUVXRDCLWMODQH-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for its ability to inhibit dopamine receptor D1 in rat striatum using [3H]SCH-23390
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 277.37, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CC2CN=C3c4ccccc4N=C(SC)N32)CC1
InChIKey: DVYBIZHLZSDANU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1A adrenergic receptor of rat submaxillary gland membranes
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 421.57, ALogP 3.31, HBA 7, HBD 0, PSA 43.67, QED 0.76
Compound (SMILES): CC[C@H]1CN2C(=O)N(C)c3[nH]c(/C=C/c4ccccc4)nc3C2=N1
InChIKey: IRVOHUFHTRNURC-LXKVQUBZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 321.38, ALogP 2.99, HBA 3, HBD 1, PSA 64.59, QED 0.94
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C[C@H]2OCCN(NS(=O)(=O)Cc3ccccc3)C2=O)cc1
InChIKey: YYNFHJMUVPPACT-GOSISDBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 459.53, ALogP 0.24, HBA 6, HBD 4, PSA 154.68, QED 0.31
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C[C@@H]2OCCN(NS(=O)(=O)c3ccccc3)C2=O)cc1
InChIKey: VXKMXFJLCYSEMY-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 445.5, ALogP 0.1, HBA 6, HBD 4, PSA 154.68, QED 0.33
Compound (SMILES): CC(C)OC(=O)NN1CCO[C@H](CC(=O)NCc2ccc(C(=N)N)cc2)C1=O
InChIKey: MDHOZAHQYJBBTJ-CQSZACIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 80600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 391.43, ALogP 0.25, HBA 6, HBD 4, PSA 146.84, QED 0.39
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C[C@H]2OCCN(NCCCc3ccccc3)C2=O)cc1
InChIKey: AUJMHLLCWGLLDP-HXUWFJFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 423.52, ALogP 1.34, HBA 5, HBD 4, PSA 120.54, QED 0.26
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C[C@H]2OCCN(N(CCCc3ccccc3)CCCc3ccccc3)C2=O)cc1
InChIKey: MKNCTRDKKZVRGS-GDLZYMKVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 541.7, ALogP 3.69, HBA 5, HBD 3, PSA 111.75, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)NN1CCO[C@H](CC(=O)NCc2ccc(C(=N)N)cc2)C1=O
InChIKey: ZUNGQETUPPHUGK-CQSZACIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 405.46, ALogP 0.64, HBA 6, HBD 4, PSA 146.84, QED 0.4
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C[C@H]2OCCN(NCc3ccccc3)C2=O)cc1
InChIKey: CWIFCDICUDKDPV-GOSISDBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 395.46, ALogP 0.91, HBA 5, HBD 4, PSA 120.54, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)[C@H]3c3ccc4c(c3)OCO4)nc2)cc1OC
InChIKey: UKTMVBPQNHUHGD-MUUNZHRXSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Phosphodiesterase 5 activity of human corpus cavernosum
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 520.55, ALogP 5.25, HBA 9, HBD 1, PSA 99.06, QED 0.33
Compound (SMILES): C[C@@](O)(CSc1cccc(N)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: QNFYWRWLVYZGOG-QGZVFWFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 3.64, HBA 5, HBD 3, PSA 99.14, QED 0.53
Compound (SMILES): C[C@](O)(CSc1cccc(NC(=O)CCl)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BAFVPFXQMSJIJR-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 471.89, ALogP 4.24, HBA 5, HBD 3, PSA 102.22, QED 0.41
Compound (SMILES): C[C@](O)(CSc1ccc(N=C=S)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BDJNCLBYFBBFQM-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 437.47, ALogP 4.79, HBA 6, HBD 2, PSA 85.48, QED 0.39
Compound (SMILES): CCN1CCN(C)C[C@@H](NC(=O)c2cc(Cl)c(N)c3c2OCC3)C1
InChIKey: BSCOBUWJGGMKMH-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 in rat brain synaptic membrane
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.87, ALogP 1.22, HBA 5, HBD 2, PSA 70.83, QED 0.8
Compound (SMILES): CCN1CCN(C)C[C@@H](NC(=O)c2cc(Cl)c(OC)nc2NC)C1
InChIKey: JKXXUVHVFJOIIU-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 in rat brain synaptic membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.87, ALogP 1.15, HBA 6, HBD 2, PSA 69.73, QED 0.83
Compound (SMILES): CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1
InChIKey: BLJRIMJGRPQVNF-SNVBAGLBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Compound was tested for its Beta-1 adrenergic receptor antagonistic activity on guinea pig atria
Measurement: Kd = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 316.43, ALogP 0.5, HBA 8, HBD 2, PSA 79.74, QED 0.79
Compound (SMILES): COc1cccc2[nH]cc(C[C@@H](C)N)c12
InChIKey: FNJAOTNWFNXQLI-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [3H]5-HT from 5-HT1B receptor of rat frontal cortex homogenate
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 204.27, ALogP 2.07, HBA 2, HBD 2, PSA 51.04, QED 0.8
Compound (SMILES): COc1ccc2c(C[C@@H](C)N)c[nH]c2c1
InChIKey: CMYKARMYSPCRCF-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [3H]5-HT from 5-HT1B receptor of rat frontal cortex homogenate
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 204.27, ALogP 2.07, HBA 2, HBD 2, PSA 51.04, QED 0.8
Compound (SMILES): C[C@H](N)Cc1c[nH]c2cccc(O)c12
InChIKey: BYMNOLWNRCZVLJ-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [3H]5-HT from 5-HT1B receptor of rat frontal cortex homogenate
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 190.25, ALogP 1.76, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): CN1CCc2ccc(O)cc2[C@@H](c2ccccc2)C1.Cl
InChIKey: RHYVYDUSYMTHIF-UNTBIKODSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 from canine striatum
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 253.34, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2[C@@H](c2ccccc2)C1.Cl
InChIKey: ZODXCDZAINJNDM-XFULWGLBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 from canine striatum
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 332.24, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Br.CCCN(CCC)[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: UIVCTAQSQDLCFC-BTQNPOSSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 273.38, ALogP 2.79, HBA 4, HBD 1, PSA 41.29, QED 0.91
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIKey: BGQKMAPKUALMFZ-XIFFEERXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human bradykinin B1 receptor
Measurement: Ki = 5.73 nM (pChEMBL 8.239999771118164)
Descriptors: MW 584.81, ALogP 6.42, HBA 5, HBD 2, PSA 80.28, QED 0.39
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21
InChIKey: WIYQBPUJBIMONN-DHUJRADRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human bradykinin B1 receptor
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 606.82, ALogP 6.47, HBA 5, HBD 2, PSA 80.28, QED 0.29
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIKey: QLODTSDJKHVWDH-YTTGMZPUSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human bradykinin B1 receptor
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 579.75, ALogP 5.68, HBA 6, HBD 2, PSA 93.17, QED 0.38
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)N=C(c2ccc(C)cc2)c2ccccc21
InChIKey: ZOTHFGCMZWDGAH-UMSFTDKQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human bradykinin B1 receptor
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 592.79, ALogP 6.19, HBA 5, HBD 2, PSA 80.28, QED 0.34
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC[C@@H](O)CN1CCOCC1
InChIKey: COMSCFFBTPULJA-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 462.91, ALogP 3.25, HBA 8, HBD 2, PSA 88.97, QED 0.53
Compound (SMILES): C1=C(CN2CCOCC2)COc2c1cccc2OC[C@H]1CNCCO1.CS(=O)(=O)O
InChIKey: JDFGAOJLDPTWBF-UNTBIKODSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in membranes of Rat cerebral cortex
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 346.43, ALogP 1.16, HBA 6, HBD 1, PSA 52.19, QED 0.86
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]c(C#N)cc3c2C1
InChIKey: KVMRAZYLDHPBOZ-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of bovine hippocampus.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 448.61, ALogP 4.56, HBA 4, HBD 1, PSA 80.2, QED 0.47
Compound (SMILES): CCCN[C@@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
InChIKey: XVRLZUUEOHNLID-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of bovine hippocampus.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 271.36, ALogP 2.12, HBA 2, HBD 3, PSA 70.91, QED 0.8
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.O=C(O)C[C@]1(O)C[C@@H](C(=O)c2ccccc2)Oc2ccc(F)cc21
InChIKey: WZGOSNBLJSNDLA-QVNYQEOOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 330.31, ALogP 2.52, HBA 4, HBD 2, PSA 83.83, QED 0.84
Compound (SMILES): CC(C)N1CCN(CCN2CCN(C3CC(c4ccc(Cl)cc4)c4cc(Cl)ccc43)CC2)C1=O.O=C(O)/C=C\C(=O)O
InChIKey: SJKRNUDZSYIEBA-BTJKTKAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 501.5, ALogP 5.33, HBA 3, HBD 0, PSA 30.03, QED 0.54
Compound (SMILES): CC(C)N1CCN(CCN2CCN(C3CC(c4cccc(F)c4)c4cc(Cl)ccc43)CC2)C1=O.O=C(O)/C=C\C(=O)O
InChIKey: HPBPXHUXQSCJIT-BTJKTKAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 485.05, ALogP 4.82, HBA 3, HBD 0, PSA 30.03, QED 0.59
Compound (SMILES): Fc1ccc(C2CC(N3CCN(CCN4CCNC4=S)CC3)c3ccc(Cl)cc32)cc1.O=C(O)/C=C\C(=O)O
InChIKey: KAHYYNUZLCBGJX-BTJKTKAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 459.03, ALogP 3.86, HBA 3, HBD 1, PSA 21.75, QED 0.68
Compound (SMILES): Cc1ccc(C2CC(N3CCN(CCN4CCN(C(C)C)C4=O)CC3)c3ccc(Cl)cc32)cc1.O=C(O)/C=C\C(=O)O
InChIKey: OBKJRTOVGLTNAS-BTJKTKAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 481.08, ALogP 4.99, HBA 3, HBD 0, PSA 30.03, QED 0.58
Compound (SMILES): CN1CCN(CCN2CCN(C3CC(c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O.O=C(O)/C=C\C(=O)O
InChIKey: GVTZJFDELBMEIQ-BTJKTKAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 456.99, ALogP 4.04, HBA 3, HBD 0, PSA 30.03, QED 0.68
Compound (SMILES): CC(C)N1CCN(CCN2CCN(C3CC(c4ccccc4F)c4cc(Cl)ccc43)CC2)C1=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: GDUNQLGTDSHFKG-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 485.05, ALogP 4.82, HBA 3, HBD 0, PSA 30.03, QED 0.59
Compound (SMILES): Fc1ccc(C2CC(N3CCN(CCN4CCCN=C4S)CC3)c3ccc(F)cc32)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: JXGMQXQZVIFREP-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 456.61, ALogP 4.15, HBA 4, HBD 1, PSA 22.08, QED 0.68
Compound (SMILES): Fc1ccc(C2CC(N3CCN(CCN4CCN=C4S)CC3)c3ccc(F)cc32)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: JCGPIJIJXOGJKV-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 442.58, ALogP 3.76, HBA 4, HBD 1, PSA 22.08, QED 0.71
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3cc(F)ccc32)CC1
InChIKey: NJRDXBKVJRWOBQ-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 440.54, ALogP 3.57, HBA 3, HBD 1, PSA 38.82, QED 0.77
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIKey: GCBFGCAOWQFZEN-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 456.99, ALogP 4.09, HBA 3, HBD 1, PSA 38.82, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)C(c1ccc(F)cc1)CC2N1CCN(CCN2CCN(C(C)C)C2=O)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: YCPDYLWPMPMQKQ-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 464.63, ALogP 4.47, HBA 3, HBD 0, PSA 30.03, QED 0.63
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OCCN1CCN(C2CC(c3ccc(F)cc3)c3cc(C(F)(F)F)ccc32)CC1
InChIKey: WRDATFSIMKHCOQ-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 408.44, ALogP 4.03, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): CC(C)N1CCN(CCN2CCN(C3CC(c4ccc(F)cc4)c4cc(C(F)(F)F)ccc43)CC2)C1=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: KAQWHROYXIBEMV-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 518.6, ALogP 5.18, HBA 3, HBD 0, PSA 30.03, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)C(c1ccc(F)cc1)CC2N1CCN(CCO)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: GWSOCLDXSGWQNI-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 354.47, ALogP 3.32, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CC(C)N1CCN(CCN2CCN(C3CC(c4ccccc4)c4cc(Cl)ccc43)CC2)C1=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: JLBKKLPIMHTMET-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 467.06, ALogP 4.68, HBA 3, HBD 0, PSA 30.03, QED 0.62
Compound (SMILES): CCN1CCN(CCN2CCN(C3CC(c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: JJQMVWQFTWTEOR-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 471.02, ALogP 4.43, HBA 3, HBD 0, PSA 30.03, QED 0.63
Compound (SMILES): CC(C)N1CCN(CCN2CCN(C3CC(c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: IYORGOXMPWDJAV-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 485.05, ALogP 4.82, HBA 3, HBD 0, PSA 30.03, QED 0.59
Compound (SMILES): CC(C)N1CCN(CCN2CCN(C3CC(c4ccc(F)cc4)c4cc(Br)ccc43)CC2)C1=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: JNZSNYPJHSYACL-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 529.5, ALogP 4.93, HBA 3, HBD 0, PSA 30.03, QED 0.53
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: ZJFNSPBFXYIHRP-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 523.08, ALogP 5.29, HBA 6, HBD 0, PSA 40.85, QED 0.36
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.Oc1nc2ccccc2n1CCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIKey: ZGDCWRQYFAEKNE-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 491.01, ALogP 5.43, HBA 5, HBD 1, PSA 44.53, QED 0.4
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1CCCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIKey: HTNLHBKOBSWJAR-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 456.99, ALogP 4.09, HBA 3, HBD 1, PSA 38.82, QED 0.71
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=c1[nH]c2ccccc2c(=O)n1CCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIKey: RGEKRDDCJJVCGM-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 519.02, ALogP 4.38, HBA 5, HBD 1, PSA 61.34, QED 0.43
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1N(CCN2CCN(C3CC(c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)CCN1c1ccccc1
InChIKey: LROBPYUGDWSJQW-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 519.06, ALogP 5.62, HBA 3, HBD 0, PSA 30.03, QED 0.42
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1N(CCO)CCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIKey: ITGLVDWMQTZNDP-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 487.02, ALogP 3.4, HBA 4, HBD 1, PSA 50.26, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c12.[Na+].[Na+].[Na+]
InChIKey: XGOCQHHHWUVGQN-UHFFFAOYSA-K
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified HIV-1 reverse transcriptase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 621.8, ALogP 6, HBA 7, HBD 4, PSA 192.21, QED 0.11
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=c1[nH]c2ccccc2c(=O)n1CCN1CCC(Cc2ccccc2)CC1
InChIKey: MGXSTYVLGFQRLS-BTJKTKAUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 363.46, ALogP 2.64, HBA 4, HBD 1, PSA 58.1, QED 0.76
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=c1[nH]c2ccccc2c(=O)n1CCNCCCc1ccccc1
InChIKey: BGJMOLPKRBTNHH-BTJKTKAUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 1.91, HBA 4, HBD 2, PSA 66.89, QED 0.65
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(c1ccccc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: NBSSYNPZGLWRGZ-BTJKTKAUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 377.44, ALogP 2.28, HBA 5, HBD 1, PSA 75.17, QED 0.69
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=c1[nH]c2ccccc2c(=O)n1CCNCCCCc1ccccc1
InChIKey: UBRIOQAKOMGUOD-BTJKTKAUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 2.3, HBA 4, HBD 2, PSA 66.89, QED 0.62
Compound (SMILES): CCN1CCC(C(O)c2ccc(F)cc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: RQTUSKLUQDSXOA-BTJKTKAUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.32, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIKey: GJZWWIMXGJBWFD-HAEFCHRDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 320.26, ALogP 5.52, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN(Cc1ccccc1)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIKey: COGUASSENRQBTI-KMIIZFTKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.33, ALogP 6.7, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(C)N=C(CCn2ccnc2)/C(=C(/O)OCC)C1c1ccccc1[N+](=O)[O-].O=C(O)/C=C\C(=O)O
InChIKey: PJJQMEPJQPMXPP-WGIJCWBYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 454.48, ALogP 4.06, HBA 9, HBD 1, PSA 129.08, QED 0.26
Compound (SMILES): O.O=C([N-]S(=O)(=O)c1ccc(Cl)s1)c1ccc(C(=O)[O-])nc1.[Na+].[Na+]
InChIKey: FWRJHICVVRZQEO-UHFFFAOYSA-L
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 346.77, ALogP 1.61, HBA 6, HBD 2, PSA 113.43, QED 0.87
Compound (SMILES): O.O=C([N-]S(=O)(=O)c1cccc2cccnc12)c1ccc(C(=O)[O-])nc1.[Na+].[Na+]
InChIKey: LJFHLOJOOBTJBH-UHFFFAOYSA-L
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 357.35, ALogP 1.45, HBA 6, HBD 2, PSA 126.32, QED 0.72
Compound (SMILES): O=C([N-]S(=O)(=O)c1ccc(-c2cc(Cl)c3ccc(Cl)cc3n2)cc1)c1ccc(C(=O)[O-])nc1.[Na+].[Na+]
InChIKey: SLJQHJWWYZLQPZ-UHFFFAOYSA-L
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 502.34, ALogP 4.42, HBA 6, HBD 2, PSA 126.32, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)[O-])nc2)cc1.[Na+]
InChIKey: BYRPKZYLVKNTGQ-UHFFFAOYSA-M
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.33, ALogP 0.91, HBA 6, HBD 2, PSA 122.66, QED 0.83
Compound (SMILES): O=C([N-]S(=O)(=O)c1cc(Br)c(Br)s1)c1ccc(C(=O)[O-])nc1.[Na+].[Na+]
InChIKey: OYNKGLDJGOGJTO-UHFFFAOYSA-L
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 470.12, ALogP 2.49, HBA 6, HBD 2, PSA 113.43, QED 0.71
Compound (SMILES): CCc1cscc1C(C)c1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: KBBMSQLVYAJARC-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 206.31, ALogP 3.19, HBA 2, HBD 1, PSA 28.68, QED 0.82