lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1C
InChIKey: GZLVSENHITVGAQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.59, ALogP 4.46, HBA 9, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCCC1)c1sccc12
InChIKey: GVDQFVNVDQGADB-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 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 399.5, ALogP 3.53, HBA 8, HBD 1, PSA 89.25, QED 0.56
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCCCC1)c1sccc12
InChIKey: WZPLASCIIHQSOL-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 413.53, ALogP 3.92, HBA 8, HBD 1, PSA 89.25, QED 0.55
Compound (SMILES): N#Cc1ccc(Nc2nccc(Oc3ccc4cc(C#N)ccc4c3Br)n2)cc1
InChIKey: QOLVFPQAJYOMNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y188C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured after 4 days by MTT assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 442.28, ALogP 5.67, HBA 6, HBD 1, PSA 94.62, QED 0.44
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 human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 531.58, ALogP 5.06, HBA 5, HBD 1, PSA 52.88, QED 0.37
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc([N+](=O)[O-])cc2)cc(OCCc2ccc([N+](=O)[O-])cc2)n1)C(=O)O
InChIKey: CCDHGQMCZJIGRS-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 556.6, ALogP 5.27, HBA 10, HBD 1, PSA 167.82, QED 0.11
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc(C#N)cc2)cc(OCCc2ccc(C#N)cc2)n1)C(=O)O
InChIKey: QAVXVNRRFIPLAF-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 516.62, ALogP 5.2, HBA 8, HBD 1, PSA 129.12, QED 0.23
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccsc2)cc(OCCc2ccsc2)n1)C(=O)O
InChIKey: QIQCUUUCCIRHPV-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 478.66, ALogP 5.58, HBA 8, HBD 1, PSA 81.54, QED 0.24
Compound (SMILES): CCCCC(Sc1nc(OCCC2CCCCCC2)cc(OCCC2CCCCCC2)n1)C(=O)O
InChIKey: PFAJPYMMIWKJDD-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 506.75, ALogP 7.69, HBA 6, HBD 1, PSA 81.54, QED 0.16
Compound (SMILES): CCCCC(Sc1nc(OCCC2CCCCC2)cc(OCCC2CCCCC2)n1)C(=O)O
InChIKey: JIQMZCWTMHNZTD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 5 mins
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 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: 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 > 10000 nM (pChEMBL 5)
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: 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 = 2800 nM (pChEMBL 5.550000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 1585 nM (pChEMBL 5.800000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 4938 nM (pChEMBL 5.309999942779541)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
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: Binding affinity to Escherichia coli J96 wild type FimH lectin domain expressed in Escherichia coli C43 (DE3) by reverse ITC analysis
Measurement: Kd = 19.2 nM (pChEMBL 7.71999979019165)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
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: 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 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 autophosphorylation
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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: 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 = 8912.5 nM (pChEMBL 5.050000190734863)
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: 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 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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.5, ALogP 3.92, HBA 8, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccc(Cl)cc1)c1sccc12
InChIKey: DIAAQWWFDMJHFA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.95, ALogP 4.44, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIKey: GCWNAFLHJNJVCV-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: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 435.53, ALogP 3.81, HBA 8, HBD 0, PSA 80.46, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCCCC2)c2sccc23)cc1C
InChIKey: AXNBLVYOVUJVRF-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 441.58, ALogP 4.53, HBA 8, HBD 1, PSA 89.25, QED 0.5
Compound (SMILES): O=C(O)C(=O)O.O=c1[nH]c2ccccc2n1C1CCN(Cc2csc3ccccc23)CC1
InChIKey: JIUOSOXBRNQFBW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 407.49, ALogP 4.04, HBA 4, HBD 0, PSA 39.93, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCCCCC2)c2sccc23)cc1C
InChIKey: NLBKYQMJYJNXLY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 455.61, ALogP 4.92, HBA 8, HBD 1, PSA 89.25, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc(F)cc2)c2sccc23)cc1
InChIKey: NGDKXOZRHFVDGL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 453.52, ALogP 4.23, HBA 8, HBD 1, PSA 89.25, QED 0.43
Compound (SMILES): CC(C)Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIKey: SAUBDZFGZSKYKZ-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 373.46, ALogP 2.99, HBA 8, HBD 1, PSA 89.25, QED 0.59
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(Cc3csc4ccccc34)CC2)C1=O.O=C(O)C(=O)O
InChIKey: ZLXQVPVJMFEOCS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 60.1 nM (pChEMBL 7.21999979019165)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 96.9 nM (pChEMBL 7.010000228881836)
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: 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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 449.56, ALogP 4.65, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1ccccc1)c1sccc12
InChIKey: FCGQQSPVNRYMRG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.95, ALogP 4.44, 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(Cl)cc2C(F)(F)F)N=C(c2ccc(OC)cc2)c2ccccc21
InChIKey: LTEVKXRSBMANJL-JLEGMICCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 673.04, ALogP 5.01, HBA 8, HBD 2, PSA 135.63, QED 0.23
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
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: Non-competitive inhibition of FucT-5 (unknown origin) using LacNAc as acceptor substrate
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.49, ALogP 3.92, HBA 5, HBD 2, PSA 83.83, QED 0.75
Compound (SMILES): CCCCNC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)NC/C=C/C(=O)OC)C1=O
InChIKey: BQBDSIQQCULIEV-RCJYHZQCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 520.59, ALogP 2.61, HBA 7, HBD 2, PSA 126.4, QED 0.27
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)NC2CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: IPRYOVAALHXMID-AFAPPVNZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 76500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 546.62, ALogP 3.14, HBA 7, HBD 2, PSA 126.4, QED 0.37
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 598.7, ALogP 3.78, HBA 7, HBD 2, PSA 126.4, QED 0.33
Compound (SMILES): COC(=O)/C=C/[C@H](CC(C)C)NC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: MWWJVCKMVKBUFV-CMSSCCRCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 699.13, ALogP 6.42, HBA 7, HBD 2, PSA 126.4, QED 0.18
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 677.46, ALogP 5.66, HBA 7, HBD 2, PSA 126.4, QED 0.22
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NC1CCCC1)c1sccc12
InChIKey: VCEFQCQJNOCBCT-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 433.95, ALogP 4.18, HBA 8, HBD 1, PSA 89.25, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)COC3=O
InChIKey: HKNSYAPUOMHZDE-RCJATNNHSA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of ST6N (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.49, ALogP 3.97, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(/C=C/c2ccccc2)cc1
InChIKey: YIBVZVMKYAKPQY-VAWYXSNFSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli 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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.49, ALogP 5.07, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2)CC1)C(F)(F)F
InChIKey: LPIMMTVSTRQEMO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.5, ALogP 3.25, HBA 6, HBD 0, PSA 90.71, QED 0.65
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(F)(F)F
InChIKey: ZHCZMQFTDTVWLU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 524.48, ALogP 4.4, HBA 5, HBD 0, PSA 66.92, QED 0.54
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 H203A mutant assessed as reduction in H2S production using 2 mM S-methylcysteine as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 556.52, ALogP 4.79, HBA 10, HBD 5, PSA 162.98, QED 0.24
Compound (SMILES): O=C(O)C(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)c1ccccc1
InChIKey: VHUIDJVKELHGQO-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 486.59, ALogP 5.64, HBA 6, HBD 1, PSA 81.54, QED 0.21
Compound (SMILES): CCCCC(Sc1nc(OCCCCc2ccccc2)cc(OCCCCc2ccccc2)n1)C(=O)O
InChIKey: WIHMGIAQEOABFS-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 = 900 nM (pChEMBL 6.050000190734863)
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: 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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 494.66, ALogP 6.24, HBA 6, HBD 1, PSA 81.54, QED 0.14
Compound (SMILES): CCCCC(Sc1nc(OCc2ccccc2)cc(OCc2ccccc2)n1)C(=O)O
InChIKey: JMSYHMKFDMLGNZ-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.55, ALogP 5.37, HBA 6, HBD 1, PSA 81.54, QED 0.3
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to human NTR1 by gamma counting
Measurement: EC50 = 10.6 nM (pChEMBL 7.96999979019165)
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: 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 = 31622.8 nM (pChEMBL 4.5)
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: 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 = 1412.5 nM (pChEMBL 5.849999904632568)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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 (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 = 25118.9 nM (pChEMBL 4.599999904632568)
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: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  8640 nM (pChEMBL 5.063000202178955)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 3 mins by fluorimetric assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 371.44, ALogP 3.76, HBA 5, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1
InChIKey: MAQBPYJYNOISMO-WQRHYEAKSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 430.46, ALogP 4.77, HBA 3, HBD 5, PSA 123.32, QED 0.38
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4ccc(Cl)cc4)ccc32)c(C)c1C(=O)O
InChIKey: RWCSLXSUPQHKBX-YVLHZVERSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 450.88, ALogP 5.12, HBA 3, HBD 5, PSA 123.32, QED 0.35
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4ccccc4)ccc32)c(C)c1CC(=O)O
InChIKey: LDYBJNSNFYSDIW-ODLFYWEKSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 430.46, ALogP 4.4, HBA 3, HBD 5, PSA 123.32, QED 0.39
Compound (SMILES): CSc1nc(SCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: JQFMWAZMMYZMOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88275
Assay: Partial agonist activity at rat PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
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: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 374.4, ALogP 4.16, HBA 3, HBD 4, PSA 95.25, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CC(=O)O)c2C)cc1
InChIKey: FUNGTOAZDDISQB-JAIQZWGSSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.49, ALogP 4.4, HBA 4, HBD 5, PSA 132.55, QED 0.35
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
InChIKey: DPUOLQHDNGRHBS-KTKRTIGZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from Homo sapiens (human) PPARdelta 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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by photometric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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 = 1700 nM (pChEMBL 5.769999980926514)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.44, ALogP 6.01, HBA 2, HBD 2, PSA 66.4, QED 0.37
Compound (SMILES): COC[C@@]12CNC[C@H](F)[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RNWPCCAJXHTPIS-BFHYXJOUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 304.19, ALogP 3.21, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): COC[C@@]12CNC[C@@H](F)[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RNWPCCAJXHTPIS-MGPQQGTHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 304.19, ALogP 3.21, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCN4CCOCC4)c3c2-c2ccccc2)cc1
InChIKey: HCVIUTOAKUKQLC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1766 nM (pChEMBL 5.75)
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: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 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): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1OC
InChIKey: CPQMLGLUULWKDX-YVLHZVERSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 404.43, ALogP 4.17, HBA 4, HBD 4, PSA 104.48, QED 0.48
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 271.9 nM (pChEMBL 6.570000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
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: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition EphA2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 0.58, HBA 8, HBD 3, PSA 139.12, QED 0.6
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(S)c1ccccc1
InChIKey: NOPVXMUUBWYONO-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.35, ALogP 4.66, HBA 4, HBD 1, PSA 35.53, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: WZZZEVMVZFWLNO-QYEYXIDWSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1820.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CYLQZMDPLMYAJE-WUXWQJPASA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1659.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: KHIZCRHIQGTPIA-RUFGCVQFSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1223.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: STNHATURVJMHAB-XMVMVGLXSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1241.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: UQHASKFHSBOLPX-YWIMOIQDSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1209.48
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: RDXZVPVNAZQYGP-ZONLJJFTSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 665.8, ALogP -2.21, HBA 9, HBD 11, PSA 299.4, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SPSBJUMKERTDIE-OVELHQAISA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 715.9, ALogP -0.05, HBA 8, HBD 9, PSA 261.93, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: KSYZWFMILBZVJF-KSEFBTEXSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 788.95, ALogP 0.62, HBA 8, HBD 10, PSA 277.72, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YJRVFUZFCSZISW-ZITZCTBHSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 831.98, ALogP -0.02, HBA 9, HBD 13, PSA 322.53, QED 0.03
Compound (SMILES): COC[C@@]12CNC[C@H](OC)[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: XPEGTFDNPKUQMC-RRFJBIMHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 316.23, ALogP 2.89, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): COC[C@@]12CNC[C@@H](OC)[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: XPEGTFDNPKUQMC-RBSFLKMASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 316.23, ALogP 2.89, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): C=CCC(OC)[C@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: AOUKQWFJPNRGAH-FGJGXXMFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.27, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.82