lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
InChIKey: BNDYIYYKEIXHNK-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc3ccccc3c2)CC1
InChIKey: WZTXLKNXNIFASN-FYWRMAATSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 443.59, ALogP 4.58, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): CN(C)CCc1cn(S(=O)(=O)c2ccccc2)c2ccc(OCc3ccccc3)cc12
InChIKey: PLQFOHQKYPNKGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 434.56, ALogP 4.56, HBA 5, HBD 0, PSA 51.54, QED 0.41
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1
InChIKey: PWRPUAKXMQAFCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of spiropiperidone binding at dopamine receptor D2 of rat.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 291.4, ALogP 2.92, HBA 3, HBD 0, PSA 18.84, QED 0.74
Compound (SMILES): CN1C2CCC1C(C(=O)N1CCCO1)C(c1ccc(I)cc1)C2
InChIKey: QCUDYJXEEDCQAN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 426.3, ALogP 3.02, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CON(C)C(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C
InChIKey: LRUKRYSFUMBIKG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 414.29, ALogP 2.88, HBA 3, HBD 0, PSA 32.78, QED 0.56
Compound (SMILES): Cc1cc2c(C(=O)O)c(O)c(O)c(C(C)C)c2cc1C
InChIKey: MRQUPZXQXMODNB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: inhibitory activity against Human Lactate Dehydrogenase (LDH-M)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.32, ALogP 3.69, HBA 3, HBD 3, PSA 77.76, QED 0.73
Compound (SMILES): CCCc1c(O)c(O)c(C(=O)O)c2ccc(C)cc12
InChIKey: HJMYCPSZGDHIRL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: inhibitory activity against Human Lactate Dehydrogenase (LDH-M)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 260.29, ALogP 3.21, HBA 3, HBD 3, PSA 77.76, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)N2CCNCC2)cc1
InChIKey: ABHGGPDVTGXLFS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 381.52, ALogP 3.17, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccc(C(F)(F)F)cc1
InChIKey: BOSZNBOLDRTAQJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: inhibitory activity against Human Lactate Dehydrogenase (LDH-M)
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 418.41, ALogP 5.99, HBA 3, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccnc2)CC1.O=C(O)C(=O)O
InChIKey: RJYWEUOEUFNJJK-ASTDGNLGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 394.52, ALogP 2.82, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2F)s1
InChIKey: DFFQGRLYGQVJEN-RFBIWTDZSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 485.55, ALogP 4.28, HBA 7, HBD 1, PSA 101.71, QED 0.39
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccc(F)cc2)s1
InChIKey: XVFMBIHBWXADDL-RFBIWTDZSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 485.55, ALogP 4.28, HBA 7, HBD 1, PSA 101.71, QED 0.39
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(N4CCCCC4)cc3)cc21
InChIKey: HTMYZCZZPWYERH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.41, ALogP 4.35, HBA 4, HBD 0, PSA 46.09, QED 0.54
Compound (SMILES): CCN(CC)Cc1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: LKBPJFREZQNIIF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 337.51, ALogP 3.52, HBA 3, HBD 1, PSA 18.51, QED 0.83
Compound (SMILES): CCCCOc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: NRTKZRSMJTZBHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.53, HBA 4, HBD 0, PSA 52.08, QED 0.5
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc3c2OC(C)(C)C3)N2CCNCC2)cc1
InChIKey: JADQIZMTGFFEHQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 421.59, ALogP 3.88, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc3cccnc23)N2CCNCC2)cc1
InChIKey: XLADLHOGPMXYHT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 402.54, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)CCC2)cc1
InChIKey: AMUHOYIQEKDLJN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.41, ALogP 4.18, HBA 2, HBD 0, PSA 34.14, QED 0.85
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2cccc(F)c2)s1
InChIKey: USEVXYOFIFPQEA-RFBIWTDZSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 133.97 nM (pChEMBL 6.869999885559082)
Descriptors: MW 485.55, ALogP 4.28, HBA 7, HBD 1, PSA 101.71, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: JIMOLRGQHGXRTP-RWKIQMAFSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay
Measurement: Ki = 0.02455 nM (pChEMBL 10.609999656677246)
Descriptors: MW 1292.51
Compound (SMILES): CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: OVJUBSAGGRBLLG-DXXSMRTMSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay
Measurement: Ki = 0.1549 nM (pChEMBL 9.8100004196167)
Descriptors: MW 1200.41
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2cccc(Cl)c2)s1
InChIKey: ASARHVCSPUZKHN-RFBIWTDZSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 190.11 nM (pChEMBL 6.71999979019165)
Descriptors: MW 502, ALogP 4.8, HBA 7, HBD 1, PSA 101.71, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCCNCC2)cc1
InChIKey: LRPPPKQPCRCVLI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 365.52, ALogP 3.55, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1
InChIKey: DFLFDHXLMTYYEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.43, ALogP 4.49, HBA 2, HBD 0, PSA 34.14, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)CCC2)cc1
InChIKey: MBUIIOVYVHAZOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.85, ALogP 4.84, HBA 2, HBD 0, PSA 34.14, QED 0.81
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(N)=O)N3C)cc1
InChIKey: JUCKUCRGESCGCX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 258.36, ALogP 2.05, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): CN1C2CCC1C(C(=O)NCO)C(c1ccc(Cl)cc1)C2
InChIKey: MNGVDWYOFWLFNF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 308.81, ALogP 1.97, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): CN1C2CCC1C(C(N)=O)C(c1ccc(Cl)cc1)C2
InChIKey: RXHGLHSLIXXQJE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 278.78, ALogP 2.39, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): COC(=O)c1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: DPAOSJVQJAIHRV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.44, ALogP 5.2, HBA 5, HBD 1, PSA 59, QED 0.48
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)Cc2ccccc2)cc1)c1cccnc1
InChIKey: GDADGKYHLMMBAW-KIBLKLHPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 464.59, ALogP 4.43, HBA 4, HBD 2, PSA 96.36, QED 0.39
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: CIWXNRVCXQIBPC-KTZMUZOWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.01, ALogP 4.94, HBA 4, HBD 2, PSA 96.36, QED 0.38
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: ZJZSLRMNGAAIAC-GZIVZEMBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.95, ALogP 5.22, HBA 4, HBD 2, PSA 96.36, QED 0.43
Compound (SMILES): Cc1ncccc1OC[C@@H]1CCCN1
InChIKey: YRVIKLBSVVNSHF-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(Cl)cc2-c2ccc(F)cc2)cc1
InChIKey: NCLSKVQOUAAIPQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 1 from ovine
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 349.81, ALogP 4.54, HBA 2, HBD 1, PSA 49.93, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(S(C)(=O)=O)cc2-c2ccc(F)cc2)cc1
InChIKey: JNNCYWAGHKQGRL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 92300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 393.46, ALogP 3.29, HBA 4, HBD 1, PSA 84.07, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(I)cc2-c2ccc(F)cc2)cc1
InChIKey: OQCWBVYFVMDDHP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 92300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 441.26, ALogP 4.5, HBA 2, HBD 1, PSA 49.93, QED 0.61
Compound (SMILES): OC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1)C(F)(F)F
InChIKey: SWHZNINAWOZUQV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 397.75, ALogP 5.29, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): COc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: AEQCWMUYNNFLBM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 417.43, ALogP 5.42, HBA 4, HBD 1, PSA 41.93, QED 0.53
Compound (SMILES): OC(CN(Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: BVVGUOYIIURDIP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 517.4, ALogP 6.37, HBA 5, HBD 1, PSA 51.16, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccc(I)c2)CC1
InChIKey: GJXPGIMBBKOOPF-VAWYXSNFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 519.43, ALogP 4.03, HBA 4, HBD 1, PSA 44.81, QED 0.31
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCc2ccc(/C(=C\CCCC(=O)O)c3cccnc3)cc2)c(C)c1
InChIKey: SOUOKSHPPGIZRL-MWRNPHMMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 492.64, ALogP 5.21, HBA 4, HBD 2, PSA 96.36, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)/C=C1/C(=O)Nc2ccccc21
InChIKey: VGCBQOHGDJSUKU-CSKARUKUSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 229.28, ALogP 2.64, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2ccccc21
InChIKey: AQPYUQKKKCLZAT-RMKNXTFCSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 187.2, ALogP 1.61, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): NC(=O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: NEJDMJAJYOXVJF-ZXKDJJQISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 484.02, ALogP 4.34, HBA 4, HBD 2, PSA 102.15, QED 0.4
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccccc1Br
InChIKey: VNTZPQSLIJCQKU-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 386.33, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SCCSC[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YQNZELNRCAEXEY-DHILHQQKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1380.72
Compound (SMILES): COc1cc(C(=O)C(=O)N2[C@@H]3CCC[C@H]2C(=O)OCCCCOC3=O)cc(OC)c1OC
InChIKey: HQRQDAXVQQGUHI-GASCZTMLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was evaluated for inhibitory activity against human FKBP-12 rotamase
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 449.46, ALogP 1.52, HBA 9, HBD 0, PSA 117.67, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(C(C)=O)cc2)CC1
InChIKey: DVVWNKJEEQHCFZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 409.53, ALogP 3.23, HBA 5, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2[C@@H]3CCC[C@H]2C(=O)OCCCOC3=O)C1
InChIKey: RCRBJMMTHFNBQP-PXHXRNRRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was evaluated for inhibitory activity against human FKBP-12 rotamase
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 423.51, ALogP 1.62, HBA 7, HBD 1, PSA 110.21, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccs2)CC1.O=C(O)C(=O)O
InChIKey: NWQYEPONIAYYJO-ASTDGNLGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 399.56, ALogP 3.49, HBA 5, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): O=C(O)CCO/N=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: GUTGDFJEUBLDBQ-SLEBQGDGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 487.97, ALogP 3.5, HBA 6, HBD 2, PSA 117.95, QED 0.24
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(C/C=C/I)c1ccccc1
InChIKey: MMUQVFDMUDOFSH-UCPUOCAQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]QNB as radioligand from rat heart tissue
Measurement: Kd = 6.83 nM (pChEMBL 8.170000076293945)
Descriptors: MW 427.28, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): OC(CN(Cc1cccc(C(F)(F)F)c1)c1ccccc1)C(F)(F)F
InChIKey: NMRRDQBVICTNEI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP-mediated transfer of [3H]CE from HDL to LDL
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 363.3, ALogP 4.64, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/c1ccccc1
InChIKey: DLEDLHFNQDHEOJ-HBJWEEFJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 654.71, ALogP 3.12, HBA 10, HBD 3, PSA 144.28, QED 0.13
Compound (SMILES): CN(C)CCc1cn(S(C)(=O)=O)c2ccccc12
InChIKey: VXKXFPCXSPRMGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 266.37, ALogP 1.55, HBA 4, HBD 0, PSA 42.31, QED 0.84
Compound (SMILES): CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: NMPOSNRHZIWLLL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 317.38, ALogP 2.26, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(C2CC3CC(NC(=O)c4ccc5ccccc5c4)CC3C2)CC1.O=C(O)C(=O)O
InChIKey: DCDMKUCJUXWAIJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 469.63, ALogP 4.96, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: FWPPLEXUCNFYBN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 7.99 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.6, ALogP 4.32, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): C/N=C/c1c(O)[nH]c2ccccc12
InChIKey: WIHKMWCRAUMQTD-IZZDOVSWSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 174.2, ALogP 1.92, HBA 2, HBD 2, PSA 48.38, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccsc2)CC1
InChIKey: APNJSCJYYJPREB-CMDGGOBGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 399.56, ALogP 3.49, HBA 5, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): COC(=O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: AERMYTSNNRHMDS-KXEZBXAJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 499.03, ALogP 5.03, HBA 5, HBD 1, PSA 85.36, QED 0.3
Compound (SMILES): O=C(O)c1cccc(/C=C(\c2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc2)c2cccnc2)c1
InChIKey: FVCQVNNARRQDCP-OVVQPSECSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 519.02, ALogP 5.54, HBA 4, HBD 2, PSA 96.36, QED 0.28
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: PHEUETCAYVRPIK-MUDSWDHVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 470.98, ALogP 4.9, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1C2CCCC1C(=O)OCCCCOC2=O
InChIKey: YFBWNEZSVDWRSM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was evaluated for inhibitory activity against human FKBP-12 rotamase
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 353.42, ALogP 1.62, HBA 6, HBD 0, PSA 89.98, QED 0.57
Compound (SMILES): O=C(CCCN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: LECUUDCCVOYUHG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human cloned histamine H1 receptor
Measurement: Ki = 973.5 nM (pChEMBL 6.010000228881836)
Descriptors: MW 351.47, ALogP 5.2, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1Cl
InChIKey: XXFWGIYVZGRBCD-FNORWQNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)c(OC)c2)cc1
InChIKey: HOYSEOCCEVHZSJ-YCRREMRBSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccccc2O)ccc1O
InChIKey: NGQQEEYHKPKSER-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): COc1ccc(Cc2cn(Cc3ccc(O)cc3)c(NC3=NC(=O)N(C)C3=O)n2)cc1
InChIKey: ZKILOUUCRGDELO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of Epidermal growth factor receptor mediated mitogenesis of NIH3T3 cells
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 419.44, ALogP 2.64, HBA 7, HBD 2, PSA 109.05, QED 0.64
Compound (SMILES): COc1ccc(Cc2cn(Cc3ccc(OC)cc3)c(NC3=NC(=O)N(C)C3=O)n2)cc1
InChIKey: USFHMQUNULPGAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of Epidermal growth factor receptor mediated mitogenesis of NIH3T3 cells
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 433.47, ALogP 2.94, HBA 7, HBD 1, PSA 98.05, QED 0.62
Compound (SMILES): COc1ccc(Cc2nc(NC3=NC(=O)N(C)C3=O)n(C)c2Cc2ccc(O)cc2)cc1
InChIKey: REQFUGYVPAQCTH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of Epidermal growth factor receptor mediated mitogenesis of NIH3T3 cells
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.47, ALogP 2.72, HBA 7, HBD 2, PSA 109.05, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSCCSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WJOUPUVSUGSQGN-DHILHQQKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1380.72
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(C)c2)CC2CCC1N2C
InChIKey: VMITZEMDDZVHBZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1cc(-c2cc3c(nn2)-c2ccccc2C3=O)ccc1O
InChIKey: HGBXMJJMINWUNO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.31, ALogP 3.07, HBA 5, HBD 1, PSA 72.31, QED 0.62
Compound (SMILES): O=C(O)c1ccc(/C=C(\c2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc2)c2cccnc2)cc1
InChIKey: CNJDBFHUIFFSQK-OVVQPSECSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 519.02, ALogP 5.54, HBA 4, HBD 2, PSA 96.36, QED 0.28
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccccc1
InChIKey: JZNBODXUPHFMIR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.41, ALogP 4.97, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CC(C)(O)c1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: OZYIHHXXMLAIJB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 445.48, ALogP 5.64, HBA 4, HBD 2, PSA 52.93, QED 0.47
Compound (SMILES): OC(CN(Cc1cccc(C2CC2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: KIBKXORMJPVXKP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.47, ALogP 6.29, HBA 3, HBD 1, PSA 32.7, QED 0.46
Compound (SMILES): O=C(O)CCC/C=C(\CCCNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
InChIKey: BHULVFAMAJBLNZ-FZSIALSZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 422.93, ALogP 4.13, HBA 4, HBD 2, PSA 96.36, QED 0.53
Compound (SMILES): COc1cc(C(=O)C(=O)N2[C@@H]3CCC[C@H]2C(=O)OCC(CO[Si](C)(C)C(C)(C)C)COC3=O)cc(OC)c1OC
InChIKey: VHNTVQQHPSHNFB-CTXDPNEZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was evaluated for inhibitory activity against human FKBP-12 rotamase
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 579.72
Compound (SMILES): Cn1ccc(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: XXCDFTSGHCCTTO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.4, ALogP 3.9, HBA 3, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(F)c1)C(F)(F)F
InChIKey: XEUYFOLKGOPVIB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP-mediated transfer of [3H]CE from HDL to LDL
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 397.29, ALogP 4.65, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC(CN(Cc1ccc(-c2ccccc2)cc1)c1cccc(F)c1)C(F)(F)F
InChIKey: VQZKHHNMFFLDLV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.39, ALogP 5.42, HBA 2, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC(Cc1ccccc1)CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1
InChIKey: BCBYWZLIILQKJY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.53, ALogP 6.99, HBA 4, HBD 1, PSA 41.93, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: VSWBBUWHPLHOIX-OBGWFSINSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 485.63, ALogP 5.22, HBA 5, HBD 1, PSA 54.04, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2CNC(=O)c2ccc3ccccc3c2)CC1.O=C(O)C(=O)O
InChIKey: KCOSUGXOVNKXMQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 465.6, ALogP 5.1, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(Cc2cccc(CNC(=O)c3ccc4ccccc4c3)c2)CC1.O=C(O)C(=O)O
InChIKey: XIEUIDUUQKULBC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 465.6, ALogP 5.1, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc(C(F)(F)F)c3)cc21
InChIKey: CNDITQVEPOHLRX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 326.28, ALogP 4.37, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): O=C(O)CC1CCc2cc(NC(=O)CCC3CCNCC3)ccc2C1=O
InChIKey: YALRFBCGKJZLOS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 358.44, ALogP 2.62, HBA 4, HBD 3, PSA 95.5, QED 0.73
Compound (SMILES): O=C(O)CC1CCc2cc(NCCCC3CCNCC3)ccc2C1=O
InChIKey: DAQBLWLWKZQNDS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.46, ALogP 3.1, HBA 4, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(/C=C/C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2)CC1
InChIKey: ICGNIALTNZWGJF-FLFKKZLDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 708.95, ALogP 5.17, HBA 8, HBD 2, PSA 89.62, QED 0.14
Compound (SMILES): CCCc1c(O)c(O)c(C(=O)O)c2cc(C)c(C)cc12
InChIKey: QYDDTEVBIYQMGD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: inhibitory activity against Human Lactate Dehydrogenase (LDH-M)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 274.32, ALogP 3.52, HBA 3, HBD 3, PSA 77.76, QED 0.75
Compound (SMILES): OC(CCCN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: MMDFRNFDFSNOJN-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 380.11 nM (pChEMBL 6.420000076293945)
Descriptors: MW 353.48, ALogP 5.05, HBA 2, HBD 1, PSA 23.47, QED 0.79