lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc([C@]2(O)OCC(C)(C)N[C@H]2C)c1
InChIKey: ZHBAFJPTWCEURK-IINYFYTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 251.33, ALogP 1.63, HBA 4, HBD 2, PSA 50.72, QED 0.84
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc([N+](=O)[O-])c1
InChIKey: MTLOYHNBLPYTSE-TVQRCGJNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 266.3, ALogP 1.53, HBA 5, HBD 2, PSA 84.63, QED 0.63
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)cc1
InChIKey: SXEGCINDYXTNFI-TVQRCGJNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 239.29, ALogP 1.76, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1
InChIKey: MFHSHFDIBPWOJA-TVQRCGJNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 255.75, ALogP 2.27, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): Cc1ccc([C@]2(O)OCC(C)(C)N[C@H]2C)cc1
InChIKey: PLVMDZQEFNUCOF-SMDDNHRTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 235.33, ALogP 1.93, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): COc1ccc([C@]2(O)OCC(C)(C)N[C@H]2C)cc1
InChIKey: QAPDCFXYLMIQOK-IINYFYTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 251.33, ALogP 1.63, HBA 4, HBD 2, PSA 50.72, QED 0.84
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)c(F)c1
InChIKey: LHPUYZQFWLLHPT-ISVAXAHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 257.28, ALogP 1.9, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): CC1NC(C)(C)COC1(O)c1ccc(Cl)c(Cl)c1
InChIKey: GRQDILLJMSLURW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.19, ALogP 2.93, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(F)cc(F)c1
InChIKey: FOKYJAFKMXEAJL-ISVAXAHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.28, ALogP 1.9, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): CC1NC(C)(C)COC1(O)c1cc(Cl)cc(Cl)c1
InChIKey: DLXDOKNGJXKCNQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 290.19, ALogP 2.93, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCc2ccccc2)c2sccc23)cc1
InChIKey: WKSISDCWQCCMIZ-UHFFFAOYSA-N
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 449.56, ALogP 4.13, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCc2ccccc2)c2sccc23)cc1
InChIKey: BOCKHYZDGOPDGR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.59, ALogP 4.39, HBA 8, HBD 1, PSA 89.25, QED 0.39
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(-c2ccccc2)cc1
InChIKey: CWQJTYANMLPKAM-IFXJQAMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 297.4, ALogP 3.29, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): COc1ccc2[nH]c3ccccc3c2c1
InChIKey: BISIQSCKDZYPLR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 197.24, ALogP 3.33, HBA 1, HBD 1, PSA 25.02, QED 0.64
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(-c2cccc3ccccc23)c1
InChIKey: FZKVHQCDVIXSMY-QMHKHESXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.46, ALogP 4.44, HBA 3, HBD 2, PSA 41.49, QED 0.72
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: YFWBKVXUOIZZMD-QMHKHESXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 347.46, ALogP 4.44, HBA 3, HBD 2, PSA 41.49, QED 0.72
Compound (SMILES): CC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: LYDZRRKPDGFEON-JSGCOSHPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 269.77, ALogP 2.66, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): CC(C)Nc1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12
InChIKey: XMHUNMLQKFAPIP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.91, ALogP 3.65, HBA 8, HBD 1, PSA 89.25, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc(F)cc2)c2sccc23)cc1C
InChIKey: PEYLBXYDKPMOJW-UHFFFAOYSA-N
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.55, ALogP 4.54, HBA 8, HBD 1, PSA 89.25, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCC1CCCO1)c1sccc12
InChIKey: VFPSHYIQSHKAFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 415.5, ALogP 2.76, HBA 9, HBD 1, PSA 98.48, QED 0.54
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N)c2sccc23)c1
InChIKey: ISFANHDDAVDSEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: IC50 = 99.1 nM (pChEMBL 7)
Descriptors: MW 359.44, ALogP 2.37, HBA 8, HBD 1, PSA 103.24, QED 0.59
Compound (SMILES): N#Cc1c(-c2cccc(N3CCNCC3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIKey: UCWLBOAGWWOUDD-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Antagonist activity at human GPR54 receptor assessed as inhibition of metastin-induced calcium mobilization
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 483.5, ALogP 4.39, HBA 7, HBD 3, PSA 114.42, QED 0.39
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccco1)c1sccc12
InChIKey: NYRRFNOGJYMDLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 411.47, ALogP 3.38, HBA 9, HBD 1, PSA 102.39, QED 0.47
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1cccs1)c1sccc12
InChIKey: DOPDXKJFMWROQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.54, ALogP 3.85, HBA 9, HBD 1, PSA 89.25, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1
InChIKey: NZDJCRQWLQBKCL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.56, ALogP 4.15, HBA 9, HBD 1, PSA 89.25, QED 0.44
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NCc1cccnc1)c1sccc12
InChIKey: IJFVEGGGPIVAMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 456.94, ALogP 3.83, HBA 9, HBD 1, PSA 102.14, QED 0.43
Compound (SMILES): CC(C)CCNc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccsc12
InChIKey: VFSLPNVKMMJIGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 480.41, ALogP 4.39, HBA 8, HBD 1, PSA 89.25, QED 0.44
Compound (SMILES): c1ccc(N2CCN(CCCCCCN3CCN(c4ccccn4)CC3)CC2)nc1
InChIKey: OSEVIYJKDQCRJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 408.59, ALogP 2.98, HBA 6, HBD 0, PSA 38.74, QED 0.59
Compound (SMILES): c1ccc(N2CCN(CCCCCCN3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: BWMDINMAJBXMLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 407.61, ALogP 3.59, HBA 5, HBD 0, PSA 25.85, QED 0.59
Compound (SMILES): Clc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(Cl)c4)CC3)CC2)c1
InChIKey: YWGRWBCJUGEEBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 475.51, ALogP 5.5, HBA 4, HBD 0, PSA 12.96, QED 0.44
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4ccccc4)CC3)CC2)n1
InChIKey: RZIJMFBERNFJML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.63, ALogP 3.89, HBA 5, HBD 0, PSA 25.85, QED 0.57
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C
InChIKey: NGZXDRGWBULKFA-VSGBNLITSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose Response cell-based high-throughput screening assay to identify agonists of galanin receptor 2 (GALR2). (Class of assay: confirmatory) [Related pubchem assays: 864 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 594.71, ALogP 6.56, HBA 8, HBD 2, PSA 83.86, QED 0.27
Compound (SMILES): CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12
InChIKey: MOZRQQTUYAYCQT-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 400.43, ALogP 2.14, HBA 5, HBD 3, PSA 99.93, QED 0.61
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(C)c4)CC3)CC2)c1
InChIKey: CQEUVRXXXLSTIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.67, ALogP 4.81, HBA 4, HBD 0, PSA 12.96, QED 0.53
Compound (SMILES): c1ccc(N2CCN(CCCCCCN3CCN(c4ccccc4)CC3)CC2)cc1
InChIKey: ORESESSHUCUUFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 406.62, ALogP 4.19, HBA 4, HBD 0, PSA 12.96, QED 0.58
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(OC)c4)CC3)CC2)c1
InChIKey: IMWNCWRNMUKPGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 466.67, ALogP 4.21, HBA 6, HBD 0, PSA 31.42, QED 0.46
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc(C(F)(F)F)cc2)cc(OCCc2ccc(C(F)(F)F)cc2)n1)C(=O)O
InChIKey: KWJPWFIDIAXISF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 602.6, ALogP 7.49, HBA 6, HBD 1, PSA 81.54, QED 0.12
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc(OC(F)(F)F)cc2)cc(OCCc2ccc(OC(F)(F)F)cc2)n1)C(=O)O
InChIKey: PDDCQAHTKIBSGG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 634.6, ALogP 7.25, HBA 8, HBD 1, PSA 100, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1C
InChIKey: GZLVSENHITVGAQ-UHFFFAOYSA-N
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.59, ALogP 4.46, HBA 9, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCCCC1)c1sccc12
InChIKey: WZPLASCIIHQSOL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.53, ALogP 3.92, HBA 8, HBD 1, PSA 89.25, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: ZRIKPFNXTUUJLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 531.58, ALogP 5.06, HBA 5, HBD 1, PSA 52.88, QED 0.37
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc(C#N)cc2)cc(OCCc2ccc(C#N)cc2)n1)C(=O)O
InChIKey: QAVXVNRRFIPLAF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 516.62, ALogP 5.2, HBA 8, HBD 1, PSA 129.12, QED 0.23
Compound (SMILES): CCCCC(Sc1nc(OCCC2CCCCC2)cc(OCCC2CCCCC2)n1)C(=O)O
InChIKey: JIQMZCWTMHNZTD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 478.7, ALogP 6.91, HBA 6, HBD 1, PSA 81.54, QED 0.23
Compound (SMILES): CCCCC(Sc1nc(OCCC2CCCC2)cc(OCCC2CCCC2)n1)C(=O)O
InChIKey: ITLSBXVSQMLKTA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.65, ALogP 6.13, HBA 6, HBD 1, PSA 81.54, QED 0.27
Compound (SMILES): CCCCC(Sc1nc(OCCC2CC2)cc(OCCC2CC2)n1)C(=O)O
InChIKey: AUDRYVXFWHBEQO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected with Gal4 by luciferase based transactivation assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 394.54, ALogP 4.57, HBA 6, HBD 1, PSA 81.54, QED 0.37
Compound (SMILES): CCCCC(Sc1nc(OCCC(C)C)cc(OCCC(C)C)n1)C(=O)O
InChIKey: NXNTUEAGQHEFGJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.57, ALogP 5.06, HBA 6, HBD 1, PSA 81.54, QED 0.35
Compound (SMILES): CCCCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
InChIKey: CTKVVCDWNBLQHQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.66, ALogP 6.24, HBA 6, HBD 1, PSA 81.54, QED 0.14
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(I)cc2)CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: MNADEBJCMFYRHR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 433.29, ALogP 3.65, HBA 3, HBD 2, PSA 52.15, QED 0.62
Compound (SMILES): CSc1ccc(C2(O)CCN(Cc3c[nH]c4ncccc34)CC2)cc1.O=C(O)C(=O)O
InChIKey: ZJBZVVQBBIUPAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 353.49, ALogP 3.77, HBA 4, HBD 2, PSA 52.15, QED 0.7
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2cc3ccccc3o2)CC1
InChIKey: GHKHUBAZRNLMQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 386.29, ALogP 4.68, HBA 3, HBD 1, PSA 36.61, QED 0.71
Compound (SMILES): CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: NIDYWHLDTIVRJT-BNDIWNMDSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 278.35, ALogP -0.23, HBA 6, HBD 4, PSA 99.38, QED 0.46
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(I)cc2)CCN(Cc2cc3ccccc3o2)CC1
InChIKey: BQKOXZDYSHANJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 433.29, ALogP 4.52, HBA 3, HBD 1, PSA 36.61, QED 0.62
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccccc1)c1sccc12
InChIKey: HRSONPCWONGSRB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.51, ALogP 3.78, HBA 8, HBD 1, PSA 89.25, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant autophosphorylation
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccccc2)CCN(Cc2cc3ccccc3s2)CC1
InChIKey: KNOQKEHHWJZPJL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 323.46, ALogP 4.38, HBA 3, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2coc3ccccc23)CC1
InChIKey: GIUAKXIZFNHIJO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 386.29, ALogP 4.68, HBA 3, HBD 1, PSA 36.61, QED 0.71
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(I)cc2)CCN(Cc2coc3ccccc23)CC1
InChIKey: ORYXULFXUFMXOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 433.29, ALogP 4.52, HBA 3, HBD 1, PSA 36.61, QED 0.62
Compound (SMILES): O=C(O)C(=O)O.O=c1[nH]c2ccccc2n1C1CCN(Cc2coc3ccccc23)CC1
InChIKey: QOAQDAXVNFVKNU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 347.42, ALogP 3.91, HBA 4, HBD 1, PSA 54.17, QED 0.61
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NC1CCCCCC1)c1sccc12
InChIKey: BBRKGPGDRROGPR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 462, ALogP 4.96, HBA 8, HBD 1, PSA 89.25, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NC1CCCCC1)c1sccc12
InChIKey: ZAHROOCSESCZMK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.97, ALogP 4.57, HBA 8, HBD 1, PSA 89.25, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccc(F)cc1)c1sccc12
InChIKey: RGVLGMALJYCMFT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 439.5, ALogP 3.92, HBA 8, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): O=C(O)C(=O)O.O=c1[nH]c2ccccc2n1C1CCN(Cc2csc3ccccc23)CC1
InChIKey: JIUOSOXBRNQFBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 363.49, ALogP 4.38, HBA 4, HBD 1, PSA 41.03, QED 0.59
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(Cc3coc4ccccc34)CC2)C1=O.O=C(O)C(=O)O
InChIKey: FOWVNXKPUJRXEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.47, ALogP 3.7, HBA 4, HBD 0, PSA 39.93, QED 0.7
Compound (SMILES): O=C(O)C(=O)O.O=C1N(CCF)CN(c2ccccc2)C12CCN(Cc1coc3ccccc13)CC2
InChIKey: XZYPSBZYPSZOMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.49, ALogP 4.04, HBA 4, HBD 0, PSA 39.93, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc(F)cc2)c2sccc23)cc1
InChIKey: NGDKXOZRHFVDGL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.52, ALogP 4.23, HBA 8, HBD 1, PSA 89.25, QED 0.43
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(Cc3csc4ccccc34)CC2)C1=O.O=C(O)C(=O)O
InChIKey: ZLXQVPVJMFEOCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 391.54, ALogP 4.17, HBA 4, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): O=C(O)C(=O)O.O=C1N(Cc2cn(CCF)nn2)CN(c2ccccc2)C12CCN(Cc1coc3ccccc13)CC2
InChIKey: NJFCJRDSPUZVQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.57, ALogP 3.83, HBA 7, HBD 0, PSA 70.64, QED 0.39
Compound (SMILES): COc1cccc2[nH]cc(CN3CCC(O)(c4ccc(Cl)cc4)CC3)c12
InChIKey: HYRBVOGJRAFDLT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 370.88, ALogP 4.31, HBA 3, HBD 2, PSA 48.49, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(O)(c4ccc(Cl)cc4)CC3)c2c1
InChIKey: NPCJAOUAOGKSQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 370.88, ALogP 4.31, HBA 3, HBD 2, PSA 48.49, QED 0.72
Compound (SMILES): COc1cccc2[nH]cc(CN3CCC(O)(c4ccc(Br)cc4)CC3)c12
InChIKey: YCAAJJCVIFKZBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 415.33, ALogP 4.42, HBA 3, HBD 2, PSA 48.49, QED 0.66
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(O)(c4ccc(Br)cc4)CC3)c2c1
InChIKey: MIEJOQGHYSYEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 415.33, ALogP 4.42, HBA 3, HBD 2, PSA 48.49, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC(C)c2ccccc2)c2sccc23)cc1
InChIKey: MXWNYMNWSAHNDN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.56, ALogP 4.65, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(OC)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: OHEJOLVWZJMOFE-BPWUHNBSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 570.6, ALogP 3.34, HBA 8, HBD 2, PSA 135.63, QED 0.28
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2cccc3ccccc23)N=C(c2ccccc2)c2ccccc21
InChIKey: UAJOTLYJEAIKDS-SOJHQBKKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 590.64, ALogP 4.49, HBA 7, HBD 2, PSA 126.4, QED 0.22
Compound (SMILES): OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: OILMYNCOJBGIHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 385.31, ALogP 4.41, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): Cc1ccc(C)c(Nc2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccsc23)c1
InChIKey: NMALPWQTHXMOIX-UHFFFAOYSA-N
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.43, ALogP 5.29, HBA 8, HBD 1, PSA 89.25, QED 0.35
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc(C=O)c(C=O)c1O2
InChIKey: WIGGVNIABVHHCS-QJAXDWLUSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q11128
Assay: Inhibition of FucT-5 (unknown origin)
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.49, ALogP 3.92, HBA 5, HBD 2, PSA 83.83, QED 0.75
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)NC23CC4CC(CC(C4)C2)C3)N=C(c2ccccc2)c2ccccc21
InChIKey: YCXHYWRDMLPORG-ONMBADGRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 598.7, ALogP 3.78, HBA 7, HBD 2, PSA 126.4, QED 0.33
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: YLRYZOGPSPNUJU-GGXQVSFTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 677.46, ALogP 5.66, HBA 7, HBD 2, PSA 126.4, QED 0.22
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(/C=C/c2ccccc2)cc1
InChIKey: YIBVZVMKYAKPQY-VAWYXSNFSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.49, ALogP 5.07, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)cc1
InChIKey: QOPUSVUZHPIYER-TUXGATLDSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Inhibition of human CBS N194A mutant assessed as reduction in H2S production using 2 mM S-methylcysteine as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 556.52, ALogP 4.79, HBA 10, HBD 5, PSA 162.98, QED 0.24
Compound (SMILES): CCCCC(Sc1nc(OCCCCc2ccccc2)cc(OCCCCc2ccccc2)n1)C(=O)O
InChIKey: WIHMGIAQEOABFS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 522.71, ALogP 7.02, HBA 6, HBD 1, PSA 81.54, QED 0.11
Compound (SMILES): CCCCC(Sc1nc(OCCCc2ccccc2)cc(OCCCc2ccccc2)n1)C(=O)O
InChIKey: SJXBBPZLCKFUGZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected with Gal4 by luciferase based transactivation assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494.66, ALogP 6.24, HBA 6, HBD 1, PSA 81.54, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CCC[N+](C)(C)C)C(C)(C)C)C(=O)O.[Cl-]
InChIKey: DTAHXYZYSFSODV-QUWQNPMZSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [125I]NT from rat NTR2 by gamma counting
Measurement: Kd = 23.31 nM (pChEMBL 7.630000114440918)
Descriptors: MW 817.07, ALogP 1.43, HBA 8, HBD 9, PSA 256.14, QED 0.04
Compound (SMILES): Cc1cc(C(=O)NCC(=O)OC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)ccc1[N+](=O)[O-]
InChIKey: FHYGFHQBXJYJHC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 549.89, ALogP 5.23, HBA 6, HBD 2, PSA 127.64, QED 0.22
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)no1
InChIKey: ZYYMBBMNVVYCEY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.39, ALogP 2.1, HBA 7, HBD 2, PSA 123.67, QED 0.56
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)COC(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O
InChIKey: BRDBEERUXFPTMZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 462.93, ALogP 3.2, HBA 6, HBD 1, PSA 102.01, QED 0.36
Compound (SMILES): CC(C)C(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N1CCCCC1
InChIKey: LZGMTRHJVPZBFE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.48, ALogP 2.97, HBA 5, HBD 2, PSA 87.72, QED 0.73
Compound (SMILES): O.Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: OFUMQWOJBVNKLR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)SC1=S
InChIKey: NJNBOILPWXEYGR-GDNBJRDFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human full-length GST-fused PTP1B expressed in bacterial expression system using pNPP as substrate
Measurement: IC50 = 86800 nM (pChEMBL 4.059999942779541)
Descriptors: MW 371.44, ALogP 3.76, HBA 5, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): CSc1nc(SCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: JQFMWAZMMYZMOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as inhibition of rosiglitazone-induced luciferase activity by transactivation assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 414.58, ALogP 5.48, HBA 6, HBD 1, PSA 63.08, QED 0.3
Compound (SMILES): Oc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
InChIKey: GFIBJCSJSOCGMM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 261.32, ALogP 4.05, HBA 2, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1
InChIKey: NNAMXKXTCQOZGS-WQRHYEAKSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 374.4, ALogP 4.16, HBA 3, HBD 4, PSA 95.25, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
InChIKey: DPUOLQHDNGRHBS-KTKRTIGZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from Homo sapiens (human) PPARgamma receptor by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 338.58, ALogP 7.67, HBA 1, HBD 1, PSA 37.3, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC(=O)O
InChIKey: VKOBVWXKNCXXDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured at 1 min intervals for 30 mins by Ellman's method
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 312.54, ALogP 7.11, HBA 1, HBD 1, PSA 37.3, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JFIZDHNOWAMQCK-USYCUCTRSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I-C5a] from C5a receptor in human PBMC by scintillation counting
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1806.1
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)Cc1cc(F)ccc1-2
InChIKey: IKHLOSVJEXMGIO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.44, ALogP 6.01, HBA 2, HBD 2, PSA 66.4, QED 0.37
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCN4CCOCC4)c3c2-c2ccccc2)cc1
InChIKey: HCVIUTOAKUKQLC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.48, ALogP 4.3, HBA 6, HBD 1, PSA 63.42, QED 0.52
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1
InChIKey: RAOCKIXJWYDYCO-WQRHYEAKSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 146.8 nM (pChEMBL 6.829999923706055)
Descriptors: MW 358.4, ALogP 4.46, HBA 2, HBD 4, PSA 86.02, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: QNSYKQNSCIEOLI-YVLHZVERSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 378.82, ALogP 4.8, HBA 2, HBD 4, PSA 86.02, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: XMUWGNAFKPBEAU-HAHDFKILSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 436.47, ALogP 5.94, HBA 3, HBD 4, PSA 95.25, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)cc1
InChIKey: CMWKVPYIDPPPIC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition FGFR2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 0.58, HBA 8, HBD 3, PSA 139.12, QED 0.6