lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(C)(COC(N)=O)COC(=O)NC(C)C
InChIKey: OFZCIYFFPZCNJE-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 260.33, ALogP 2.02, HBA 4, HBD 2, PSA 90.65, QED 0.73
Compound (SMILES): CCC1(c2cccc(C)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VCKVLWJRJQKJIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y188L mutant
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O
InChIKey: IDDIJAWJANBQLJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 445.6 nM (pChEMBL 6.349999904632568)
Descriptors: MW 560.69, ALogP 0.92, HBA 9, HBD 6, PSA 205.84, QED 0.06
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RZZAEVQHACUOGI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [Sar9,Met(O2)11]-SP binding to human Tachykinin receptor 1 (NK1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCO)c1=O
InChIKey: FWLDDFYHEQMIGG-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 5.38 nM (pChEMBL 8.270000457763672)
Descriptors: MW 394.43, ALogP 1.09, HBA 8, HBD 1, PSA 91.28, QED 0.61
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-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 405.5, ALogP 1.24, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): CCC1(c2cccc(OC)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: GKVZGXXACNPWOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution Y188L
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 4.37, HBA 4, HBD 0, PSA 40.46, QED 0.71
Compound (SMILES): O=C(O)CCCCCCCC(=O)O
InChIKey: BDJRBEYXGGNYIS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.22, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: IJKYJDDNDXAREJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [Sar9,Met(O2)11]-SP binding to human Tachykinin receptor 1 (NK1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: NWAXVCISHHAARQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: NFDDKDIFVJEASK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 436.86, ALogP 4.44, HBA 8, HBD 2, PSA 115.17, QED 0.42
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1
InChIKey: WSEGRADBFAKNHQ-NYYWCZLTSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.29, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-SSFGXONLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity for human Adenosine A3 receptor expressed in CHO cell
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PARJXHXDPQTXJY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 498.93, ALogP 5.27, HBA 8, HBD 2, PSA 115.17, QED 0.32
Compound (SMILES): O=C(OCc1ccccc1)c1ccccc1
InChIKey: SESFRYSPDFLNCH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 3.04, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-]
InChIKey: XLBIBBZXLMYSFF-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.5, ALogP 4.73, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: RKPYSYRMIXRZJT-UHFFFAOYSA-N
Target: Protection of telomeres protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUX5
Assay: Inhibition of human 35S-labeled Pot1 binding to human telomeric DNA
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 593.78, ALogP 6.05, HBA 7, HBD 3, PSA 92.84, QED 0.18
Compound (SMILES): CN(C)CCN(Cc1ccccc1)c1ccccn1
InChIKey: UFLGIAIHIAPJJC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.37, ALogP 2.65, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): Nc1ccc(/N=N/c2ccccc2)c(N)n1
InChIKey: QPFYXYFORQJZEC-FOCLMDBBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZAEGMWXQQUWCTO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 494.52, ALogP 4.63, HBA 9, HBD 2, PSA 124.4, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: OLJJUIWQSVLKJD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 508.54, ALogP 5.02, HBA 9, HBD 2, PSA 124.4, QED 0.3
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-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 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
InChIKey: ATCGGEJZONJOCL-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1
InChIKey: KIFDSGGWDIVQGN-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89180 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.45, ALogP 5.21, HBA 2, HBD 2, PSA 52.04, QED 0.43
Compound (SMILES): COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: POOPPNNSPMKABZ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of [125I]NKA binding to human Tachykinin receptor 2 (NK2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: DRUGMATRIX: Histamine H1, Central radioligand binding (ligand: [3H] Pyrilamine)
Measurement: Ki = 1718 nM (pChEMBL 5.760000228881836)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): CCCC(C)(COC(N)=O)COC(=O)NC(C)C
InChIKey: OFZCIYFFPZCNJE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.33, ALogP 2.02, HBA 4, HBD 2, PSA 90.65, QED 0.73
Compound (SMILES): CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O
InChIKey: IDDIJAWJANBQLJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 560.69, ALogP 0.92, HBA 9, HBD 6, PSA 205.84, QED 0.06
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RZZAEVQHACUOGI-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of [125I]NKA binding to human Tachykinin receptor 2 (NK2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCO)c1=O
InChIKey: FWLDDFYHEQMIGG-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 5.38 nM (pChEMBL 8.270000457763672)
Descriptors: MW 394.43, ALogP 1.09, HBA 8, HBD 1, PSA 91.28, QED 0.61
Compound (SMILES): O=C(O)CCCCCCCC(=O)O
InChIKey: BDJRBEYXGGNYIS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 188.22, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: IJKYJDDNDXAREJ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of [125I]NKA binding to human Tachykinin receptor 2 (NK2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-SSFGXONLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the absence of GTP (A1-GTP) by using [3H]DPCPX as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)c1ccccc1
InChIKey: SESFRYSPDFLNCH-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 3.04, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: RKPYSYRMIXRZJT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in A549 cells by TRAP assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 593.78, ALogP 6.05, HBA 7, HBD 3, PSA 92.84, QED 0.18
Compound (SMILES): CN(C)CCN(Cc1ccccc1)c1ccccn1
InChIKey: UFLGIAIHIAPJJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 4715.6 nM (pChEMBL 5.329999923706055)
Descriptors: MW 255.37, ALogP 2.65, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): Nc1ccc(/N=N/c2ccccc2)c(N)n1
InChIKey: QPFYXYFORQJZEC-FOCLMDBBSA-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZAEGMWXQQUWCTO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 494.52, ALogP 4.63, HBA 9, HBD 2, PSA 124.4, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: OLJJUIWQSVLKJD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 508.54, ALogP 5.02, HBA 9, HBD 2, PSA 124.4, QED 0.3
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-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 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
InChIKey: ATCGGEJZONJOCL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1
InChIKey: KIFDSGGWDIVQGN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1778, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2343, AID2344, AID2348, AID2352, AID2356, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488819, AID488822, AID488824, AID488831, AID488833, AID488842, AID488925, AID488935]
Measurement: EC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 348.45, ALogP 5.21, HBA 2, HBD 2, PSA 52.04, QED 0.43
Compound (SMILES): COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: POOPPNNSPMKABZ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I][MePhe7]-NKB binding to human Tachykinin receptor 3 (NK3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: DRUGMATRIX: Lipoxygenase 15-LO enzyme inhibition (substrate: Linoleic acid)
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): CCCC(C)(COC(N)=O)COC(=O)NC(C)C
InChIKey: OFZCIYFFPZCNJE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.33, ALogP 2.02, HBA 4, HBD 2, PSA 90.65, QED 0.73
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RZZAEVQHACUOGI-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I][MePhe7]-NKB binding to human Tachykinin receptor 3 (NK3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-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 405.5, ALogP 1.24, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): O=C(O)CCCCCCCC(=O)O
InChIKey: BDJRBEYXGGNYIS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.22, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: IJKYJDDNDXAREJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I][MePhe7]-NKB binding to human Tachykinin receptor 3 (NK3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-SSFGXONLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using [3H]-DPCPX as radioligand
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)c1ccccc1
InChIKey: SESFRYSPDFLNCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 3.04, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): CN(C)CCN(Cc1ccccc1)c1ccccn1
InChIKey: UFLGIAIHIAPJJC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.37, ALogP 2.65, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): Nc1ccc(/N=N/c2ccccc2)c(N)n1
InChIKey: QPFYXYFORQJZEC-FOCLMDBBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 36999.9 nM (pChEMBL 4.429999828338623)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
InChIKey: ATCGGEJZONJOCL-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 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1
InChIKey: KIFDSGGWDIVQGN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 348.45, ALogP 5.21, HBA 2, HBD 2, PSA 52.04, QED 0.43
Compound (SMILES): COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: POOPPNNSPMKABZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The compound was tested for inhibition of dopamine reuptake
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: DRUGMATRIX: Melanocortin MC3 radioligand binding (ligand: [125I] NDP-alpha-MSH)
Measurement: IC50 = 17304 nM (pChEMBL 4.760000228881836)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): CCCC(C)(COC(N)=O)COC(=O)NC(C)C
InChIKey: OFZCIYFFPZCNJE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.33, ALogP 2.02, HBA 4, HBD 2, PSA 90.65, QED 0.73
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RZZAEVQHACUOGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The compound was tested for inhibition of dopamine reuptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-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 405.5, ALogP 1.24, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): O=C(O)CCCCCCCC(=O)O
InChIKey: BDJRBEYXGGNYIS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.22, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: IJKYJDDNDXAREJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The compound was tested for inhibition of dopamine reuptake
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.49, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-SSFGXONLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor by using [3H]CGS-21680 as radioligand
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)c1ccccc1
InChIKey: SESFRYSPDFLNCH-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 3.04, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): CN(C)CCN(Cc1ccccc1)c1ccccn1
InChIKey: UFLGIAIHIAPJJC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.37, ALogP 2.65, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): Nc1ccc(/N=N/c2ccccc2)c(N)n1
InChIKey: QPFYXYFORQJZEC-FOCLMDBBSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 27259 nM (pChEMBL 4.559999942779541)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
InChIKey: ATCGGEJZONJOCL-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 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1
InChIKey: KIFDSGGWDIVQGN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Agonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2284, AID2285, AID2343, AID2344, AID2348, AID2352, AID2356, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: EC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 348.45, ALogP 5.21, HBA 2, HBD 2, PSA 52.04, QED 0.43
Compound (SMILES): COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: POOPPNNSPMKABZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor in Cavia porcellus (guinea pig) brain membranes
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: DRUGMATRIX: Melanocortin MC3 radioligand binding (ligand: [125I] NDP-alpha-MSH)
Measurement: Ki = 15102 nM (pChEMBL 4.820000171661377)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): CCCC(C)(COC(N)=O)COC(=O)NC(C)C
InChIKey: OFZCIYFFPZCNJE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.33, ALogP 2.02, HBA 4, HBD 2, PSA 90.65, QED 0.73
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RZZAEVQHACUOGI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in guinea pig brain membrane
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 309.41, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 1.24, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): O=C(O)CCCCCCCC(=O)O
InChIKey: BDJRBEYXGGNYIS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.22, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-SSFGXONLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)c1ccccc1
InChIKey: SESFRYSPDFLNCH-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 = 9940.1 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 3.04, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): CN(C)CCN(Cc1ccccc1)c1ccccn1
InChIKey: UFLGIAIHIAPJJC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.37, ALogP 2.65, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): Nc1ccc(/N=N/c2ccccc2)c(N)n1
InChIKey: QPFYXYFORQJZEC-FOCLMDBBSA-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 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
InChIKey: ATCGGEJZONJOCL-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: DRUGMATRIX: Melanocortin MC4 radioligand binding (ligand: [125I] NDP-alpha-MSH)
Measurement: IC50 = 58017 nM (pChEMBL 4.239999771118164)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): CCCC(C)(COC(N)=O)COC(=O)NC(C)C
InChIKey: OFZCIYFFPZCNJE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.33, ALogP 2.02, HBA 4, HBD 2, PSA 90.65, QED 0.73
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-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 405.5, ALogP 1.24, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): O=C(O)CCCCCCCC(=O)O
InChIKey: BDJRBEYXGGNYIS-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.22, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-SSFGXONLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Intrinsic activity towards Adenosine A1 receptor as displacement of [3H]DPCPX from bovine cortical membranes without GTP
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)c1ccccc1
InChIKey: SESFRYSPDFLNCH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 3.04, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): CN(C)CCN(Cc1ccccc1)c1ccccn1
InChIKey: UFLGIAIHIAPJJC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.37, ALogP 2.65, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): Nc1ccc(/N=N/c2ccccc2)c(N)n1
InChIKey: QPFYXYFORQJZEC-FOCLMDBBSA-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-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 = 3077.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
InChIKey: ATCGGEJZONJOCL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: DRUGMATRIX: Melanocortin MC4 radioligand binding (ligand: [125I] NDP-alpha-MSH)
Measurement: Ki = 55785 nM (pChEMBL 4.25)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): CCCC(C)(COC(N)=O)COC(=O)NC(C)C
InChIKey: OFZCIYFFPZCNJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.33, ALogP 2.02, HBA 4, HBD 2, PSA 90.65, QED 0.73
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-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 405.5, ALogP 1.24, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): O=C(O)CCCCCCCC(=O)O
InChIKey: BDJRBEYXGGNYIS-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 188.22, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-SSFGXONLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Intrinsic activity towards Adenosine A1 receptor as displacement of [3H]DPCPX from bovine cortical membranes with 1 mM GTP
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)c1ccccc1
InChIKey: SESFRYSPDFLNCH-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 3.04, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): CN(C)CCN(Cc1ccccc1)c1ccccn1
InChIKey: UFLGIAIHIAPJJC-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 (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.37, ALogP 2.65, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): Nc1ccc(/N=N/c2ccccc2)c(N)n1
InChIKey: QPFYXYFORQJZEC-FOCLMDBBSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
InChIKey: ATCGGEJZONJOCL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: DRUGMATRIX: Opiate mu (OP3, MOP) radioligand binding (ligand: [3H] Diprenorphine)
Measurement: IC50 = 10747 nM (pChEMBL 4.96999979019165)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): CCCC(C)(COC(N)=O)COC(=O)NC(C)C
InChIKey: OFZCIYFFPZCNJE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.33, ALogP 2.02, HBA 4, HBD 2, PSA 90.65, QED 0.73
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-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 405.5, ALogP 1.24, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): O=C(O)CCCCCCCC(=O)O
InChIKey: BDJRBEYXGGNYIS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 188.22, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-SSFGXONLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)c1ccccc1
InChIKey: SESFRYSPDFLNCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 3.04, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): CN(C)CCN(Cc1ccccc1)c1ccccn1
InChIKey: UFLGIAIHIAPJJC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.37, ALogP 2.65, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): Nc1ccc(/N=N/c2ccccc2)c(N)n1
InChIKey: QPFYXYFORQJZEC-FOCLMDBBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 24543.1 nM (pChEMBL 4.610000133514404)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
InChIKey: ATCGGEJZONJOCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: DRUGMATRIX: Opiate mu (OP3, MOP) radioligand binding (ligand: [3H] Diprenorphine)
Measurement: Ki = 4363 nM (pChEMBL 5.360000133514404)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): CCCC(C)(COC(N)=O)COC(=O)NC(C)C
InChIKey: OFZCIYFFPZCNJE-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 260.33, ALogP 2.02, HBA 4, HBD 2, PSA 90.65, QED 0.73