lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CCc1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIKey: IWUARVFFASOWHD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.93, ALogP 3.52, HBA 6, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): CN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIKey: JOGPAHVMRGIBSE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.9, ALogP 3.43, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)c1ccc(F)cc1
InChIKey: AVJLSXGOQNVYRT-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.34, ALogP 3.3, HBA 4, HBD 2, PSA 70.13, QED 0.61
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)c1ccc(Cl)cc1
InChIKey: QRQOZMAZJKRVIF-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.88, ALogP 3.19, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)c1ccc(F)c(F)c1
InChIKey: WCCRPCLBWZNRNV-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.42, ALogP 2.81, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1
InChIKey: DRIMIUYGTDAQOX-KRWDZBQOSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 462.98, ALogP 4.59, HBA 4, HBD 2, PSA 70.13, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIKey: PVTIQVJHZDSETN-UHFFFAOYSA-N
Target: Acyl-CoA 6-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z122
Assay: Inhibition of rat microsomal Delta-6-desaturase
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 512.4, ALogP 4.52, HBA 7, HBD 2, PSA 98.14, QED 0.36
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIKey: DDGVRFAFSCAHHH-KQQUZDAGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 386.4, ALogP 3.43, HBA 7, HBD 2, PSA 94.45, QED 0.67
Compound (SMILES): CCc1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1C
InChIKey: FMNZDRBPLCTEMZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 456.64, ALogP 5.15, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): CCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIKey: IDBJLYFVNIELJW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor expressed in HEK293 cells assessed as reduction in (D-Trp6)-GnRH-stimulated IP production by whole cell assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.64, ALogP 5.37, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): CCN1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIKey: QRIYSXNSZBAVNJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.22, ALogP 2.53, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CCCCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIKey: PHERMJLGZFYQCH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor expressed in HEK293 cells assessed as reduction in (D-Trp6)-GnRH-stimulated IP production by whole cell assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 484.69, ALogP 6.15, HBA 5, HBD 1, PSA 52.98, QED 0.34
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1
InChIKey: SENFEQVLOFSJFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 362.36, ALogP 2.97, HBA 6, HBD 2, PSA 67.14, QED 0.75
Compound (SMILES): CCN(CC)C(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)s2)C(=O)O)CC1
InChIKey: KHZOOCSTBFXVQU-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 509.65, ALogP 3.33, HBA 6, HBD 2, PSA 116.25, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)C(C)C)CC3)s2)cc1
InChIKey: JTLSDSKNFBJVAB-HXUWFJFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 480.61, ALogP 3.05, HBA 6, HBD 2, PSA 113.01, QED 0.6
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)C(C)(C)C)CC3)s2)cc1
InChIKey: GJYPNXKSSHMLOC-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.66, ALogP 3.83, HBA 6, HBD 2, PSA 113.01, QED 0.56
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)CC(C)(C)C)CC3)s2)cc1
InChIKey: SDGZTDQOUHNIEB-HSZRJFAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.69, ALogP 4.22, HBA 6, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): COc1cccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3ccc(S(N)(=O)=O)cc23)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QUVRQVCYBQIILJ-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by by stopped flow CO2 hydration assay
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.56, ALogP 3.09, HBA 4, HBD 3, PSA 118.16, QED 0.39
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2c(F)c(F)c(F)c(F)c2F)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IRBVXPDAKYXKMX-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by by stopped flow CO2 hydration assay
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 525.48, ALogP 3.77, HBA 3, HBD 3, PSA 108.93, QED 0.16
Compound (SMILES): O=C(O)c1cc2occc2[nH]1
InChIKey: MMAIBGHDBYQYDI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by kinetic study scintillation proximity assay
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 151.12, ALogP 1.46, HBA 2, HBD 2, PSA 66.23, QED 0.65
Compound (SMILES): O=c1[nH]c2c(F)cccc2cc1O
InChIKey: ITVNWQQOJXXTTI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 179.15, ALogP 1.37, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccc(F)c3)c(C#N)c2)n1
InChIKey: MGEYXYRIODCARZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 331.35, ALogP 4.32, HBA 3, HBD 1, PSA 65.78, QED 0.78
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)C4CCCCC4)CC3)s2)cc1
InChIKey: ZUANNEACDHFGLI-XMMPIXPASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.7, ALogP 4.36, HBA 6, HBD 2, PSA 113.01, QED 0.49
Compound (SMILES): Cc1c(CNC2CCCC2)nn(-c2ncccc2Cl)c1-c1ccc(Cl)nc1
InChIKey: DLZARUDZVNDGHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 402.33, ALogP 4.98, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Cc1ccc(-c2c(C)c(CNC3CCCC3)nn2-c2ncccc2Cl)cn1
InChIKey: NZHBOZROXDLINW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.91, ALogP 4.63, HBA 5, HBD 1, PSA 55.63, QED 0.7
Compound (SMILES): O=c1[nH]c2cc(F)ccc2cc1O
InChIKey: DIUYMCVADDVTRZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 179.15, ALogP 1.37, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): Cc1c(CNC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XZEWWPFRVAGHEH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.76, ALogP 6.31, HBA 3, HBD 1, PSA 29.85, QED 0.54
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3cc(Cl)cc(Cl)c3)c2)c2ncn(CCCO)c2n1
InChIKey: BABOXQWWOWUXJX-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.33, ALogP 4.67, HBA 7, HBD 2, PSA 99.65, QED 0.42
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccc(Cl)c(Cl)c3)c2)c2ncn(CCCO)c2n1
InChIKey: XDKICXYZMQHSCW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.33, ALogP 4.67, HBA 7, HBD 2, PSA 99.65, QED 0.42
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIKey: DJIOCMRPQBSLOC-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 377.37, ALogP 3.53, HBA 6, HBD 2, PSA 75.34, QED 0.73
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)C4CCOCC4)CC3)s2)cc1
InChIKey: VHHYCDSHISCLLA-HSZRJFAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.67, ALogP 3.21, HBA 7, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)s2)cc1
InChIKey: DMIORTQLUPECMV-XMMPIXPASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 564.71, ALogP 3.56, HBA 7, HBD 2, PSA 130.08, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)c4ccccc4)CC3)s2)cc1
InChIKey: SNWCXQPNOQQJPW-HSZRJFAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 550.68, ALogP 3.26, HBA 7, HBD 2, PSA 130.08, QED 0.42
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)c4ccccc4)CC3)s2)cc1
InChIKey: WSJXJUJAODDAGQ-XMMPIXPASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 564.71, ALogP 3.65, HBA 7, HBD 2, PSA 130.08, QED 0.38
Compound (SMILES): N/C(CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)=N\O
InChIKey: OHKKNUFVKFSRIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.38, ALogP 1.49, HBA 6, HBD 2, PSA 82.39, QED 0.33
Compound (SMILES): O=c1[nH]c2ccc(F)cc2cc1O
InChIKey: XMEDGBPWEVERPL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 179.15, ALogP 1.37, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): O=c1[nH]c2cccc(F)c2cc1O
InChIKey: VKCGMOFYQAEVCP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 179.15, ALogP 1.37, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): O=c1[nH]c2c(Cl)cccc2cc1O
InChIKey: VGEABQRORWAAST-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 195.6, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=c1[nH]c2cccc(Cl)c2cc1O
InChIKey: ZSDKFSDQDDGDRA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 195.6, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): Cc1cccc2[nH]c(=O)c(O)cc12
InChIKey: NRNHMRFPCJTZAW-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 175.19, ALogP 1.54, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21
InChIKey: DELLOEULSHGYCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 316.15, ALogP 3.18, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): C[C@@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PRUISXHHETXRED-GFCCVEGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from human mu opioid receptor expressed in CHO cell membrane
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.79
Compound (SMILES): CCN1CCN(c2cc3[nH]c(SC(C)(C)C)nc3cc2Cl)[C@H](C)C1
InChIKey: NDISOCGETLUCIC-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 366.96, ALogP 4.64, HBA 4, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1cc(F)ncc12)C(=O)C(c1ccc(F)c(F)c1)n1cccn1
InChIKey: AIRCJEQVEFTOIQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 499.54, ALogP 3.65, HBA 6, HBD 0, PSA 63.49, QED 0.46
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)CC(C)C)CC3)s2)cc1
InChIKey: BMHIZVXENVBSST-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.72, ALogP 3.24, HBA 7, HBD 2, PSA 130.08, QED 0.44
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)s2)cc1
InChIKey: XXUQGCVNBYAYPI-RUZDIDTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.73, ALogP 3.79, HBA 7, HBD 2, PSA 130.08, QED 0.35
Compound (SMILES): CCCCS(=O)(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1
InChIKey: ZFNCDKWMDQLULI-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.72, ALogP 3.39, HBA 7, HBD 2, PSA 130.08, QED 0.42
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)C(C)C)CC3)s2)cc1
InChIKey: YOPWUPWVOZRKMX-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.69, ALogP 3, HBA 7, HBD 2, PSA 130.08, QED 0.48
Compound (SMILES): CCCS(=O)(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1
InChIKey: OPQNDFWCTZLCMD-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.69, ALogP 3, HBA 7, HBD 2, PSA 130.08, QED 0.46
Compound (SMILES): N[C@@H](CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)C(=O)O
InChIKey: CTKOQDQPYZTIFY-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortex
Measurement: Ki = 5692 nM (pChEMBL 5.25)
Descriptors: MW 357.39, ALogP 1.16, HBA 6, HBD 2, PSA 87.1, QED 0.73
Compound (SMILES): CCc1cccc2[nH]c(=O)c(O)cc12
InChIKey: OSMAEQLDHFQOHZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 3665 nM (pChEMBL 5.440000057220459)
Descriptors: MW 189.21, ALogP 1.8, HBA 2, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): O=c1[nH]c2ncccc2cc1O
InChIKey: IKJDIDUPEGBVKA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 162.15, ALogP 0.63, HBA 3, HBD 2, PSA 65.98, QED 0.6
Compound (SMILES): O=c1[nH]c2ccncc2cc1O
InChIKey: IOIXDXPZPWZYMM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 3081 nM (pChEMBL 5.510000228881836)
Descriptors: MW 162.15, ALogP 0.63, HBA 3, HBD 2, PSA 65.98, QED 0.6
Compound (SMILES): C[C@@H]1CN(CCC#N)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: MFAYVOKLKRGCRN-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.97, ALogP 4.53, HBA 5, HBD 1, PSA 58.95, QED 0.78
Compound (SMILES): CC(=O)CN1CCN(c2cc3[nH]c(SC(C)(C)C)nc3cc2Cl)C(C)C1
InChIKey: MIXYMKFBPWKETL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.97, ALogP 4.21, HBA 5, HBD 1, PSA 52.23, QED 0.79
Compound (SMILES): O=C(C(c1ccc(F)c(F)c1)n1cccn1)N(CCF)CCCN1CCC2(CC1)OCc1cc(F)ncc12
InChIKey: RIBRPOBHPDSMOR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity to MCHR2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 531.55, ALogP 3.99, HBA 6, HBD 0, PSA 63.49, QED 0.31
Compound (SMILES): CS(=O)(=O)NCC#CN1C(=O)[C@H](CC[C@H](O)c2ccc(F)cc2)[C@H]1c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NXKQCLGJGYHISK-LGVKIFKBSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from NPC1L1 in rat enterocyte brush border membrane
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 622.62, ALogP -0.38, HBA 10, HBD 6, PSA 203.16, QED 0.15
Compound (SMILES): O=C([C@@H]1C[C@@H](c2ccccc2)CN1C(=O)c1ccccc1)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: CLLBYTVFTFAAOX-IAPPQJPRSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from NPC1L1 in rat enterocyte brush border membrane
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 462.59, ALogP 5.27, HBA 2, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): CN(C)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)s2)cc1
InChIKey: OMKBGTGZWMRDAZ-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 523.68, ALogP 3.86, HBA 7, HBD 2, PSA 116.25, QED 0.57
Compound (SMILES): CN(C)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCNCC3)s2)cc1
InChIKey: WKPWAURYICIYJL-GOSISDBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 2.21, HBA 6, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(N4CCCCC4)cc3)s2)C(=O)O)CC1
InChIKey: XGIFEMLRFPKIQV-XMMPIXPASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.74, ALogP 4.78, HBA 7, HBD 2, PSA 116.25, QED 0.5
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(C)(=O)=O)CC3)s2)cc1
InChIKey: LBRZHKNWLBUBRK-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.64, ALogP 2.22, HBA 7, HBD 2, PSA 130.08, QED 0.54
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(Cc4ccccc4)CC3)s2)cc1
InChIKey: BLICXPFZFCNEIS-RUZDIDTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.67, ALogP 4.46, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(CC(C)C)CC3)s2)cc1
InChIKey: XUPXHPTUIUTEGR-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.65, ALogP 3.91, HBA 6, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(CC(C)(C)C)CC3)s2)cc1
InChIKey: PJSCGRJWOYRILP-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.68, ALogP 4.3, HBA 6, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): N[C@H](CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)C(=O)O
InChIKey: CTKOQDQPYZTIFY-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 1.16, HBA 6, HBD 2, PSA 87.1, QED 0.73
Compound (SMILES): O=C(O)CN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: HCRXUFYSLPXCDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 1.44, HBA 4, HBD 1, PSA 56.67, QED 0.92
Compound (SMILES): O=c1[nH]c2ccc(F)c(Cl)c2cc1O
InChIKey: SJNYFCFQCNCHDD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay
Measurement: Kd = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 213.59, ALogP 2.03, HBA 2, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): O=c1[nH]c2ncc(F)c(Cl)c2cc1O
InChIKey: BSGAHEAYDORVHJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 214.58, ALogP 1.42, HBA 3, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): Oc1noc2cc(Cl)ccc12
InChIKey: SJAPSPJRTQCDNO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescence assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 169.57, ALogP 2.19, HBA 3, HBD 1, PSA 46.26, QED 0.66
Compound (SMILES): CCOC(=O)N1CCC(C)(Sc2nc3cc(Cl)c(N4CCN(CC)CC4)cc3[nH]2)CC1
InChIKey: ZUPHLBSFYJTEQV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 466.05, ALogP 4.46, HBA 6, HBD 1, PSA 64.7, QED 0.7
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@H](NC(=O)OC)CC4)nc3cc2Cl)CC1
InChIKey: ZMCNDHKXQWQHCC-FVUUGDKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 466.05, ALogP 4.51, HBA 6, HBD 2, PSA 73.49, QED 0.68
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](NC(=O)OC)CC4)nc3cc2Cl)CC1
InChIKey: ZMCNDHKXQWQHCC-VVONHTQRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 466.05, ALogP 4.51, HBA 6, HBD 2, PSA 73.49, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCCCC2)CN3c2ccccc2)cc1
InChIKey: BNIJUNMGPGDSQV-UHFFFAOYSA-N
Target: Niemann-Pick C1-like 1 protein (SINGLE PROTEIN), Macaca mulatta
UniProt: A0MJA5
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from NPC1L1 in rhesus monkey enterocyte brush border membrane
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 516.69, ALogP 4.28, HBA 4, HBD 0, PSA 64.17, QED 0.61
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): N#Cc1ccccc1[C@@H]1Cc2nccn2C1
InChIKey: KMOFNRDXTFJLAO-LLVKDONJSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP 2.09, HBA 3, HBD 0, PSA 41.61, QED 0.72
Compound (SMILES): c1ccc(-c2ccccc2[C@@H]2Cc3nccn3C2)cc1
InChIKey: NGKTVUYBFUWABZ-OAHLLOKOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 260.34, ALogP 3.89, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)s2)C(=O)O)CC1
InChIKey: AOBTZEZFLADCMR-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 480.61, ALogP 3.79, HBA 6, HBD 2, PSA 113.01, QED 0.65
Compound (SMILES): CCOc1cccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)s2)c1
InChIKey: CIXCMGCFZKHJDV-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.66, ALogP 4.19, HBA 7, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)s2)cc1OC
InChIKey: OXUYNOUZQXZGFK-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.66, ALogP 3.81, HBA 8, HBD 2, PSA 131.47, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccncc3)s2)C(=O)O)CC1
InChIKey: GBXQLEQZNNXPFU-GOSISDBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 3.19, HBA 7, HBD 2, PSA 125.9, QED 0.65
Compound (SMILES): CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIKey: MJQUEDHRCUIRLF-TVIXENOKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta expressed in baculovirus expression system incubated for 5 mins by scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 905.04, ALogP 4.28, HBA 17, HBD 4, PSA 240.11, QED 0.08
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: PFMPKMYQXOCJMI-VWLOTQADSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.62, ALogP 5.27, HBA 4, HBD 2, PSA 78.09, QED 0.4
Compound (SMILES): CCN1CCN(c2cc3[nH]c(SC4(C)CCC(NC(=O)OC)C4)nc3cc2Cl)CC1
InChIKey: CDOAKUQOANRBJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.02, ALogP 4.12, HBA 6, HBD 2, PSA 73.49, QED 0.71
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](NC(C)=O)CC4)nc3cc2Cl)CC1
InChIKey: PIINFVJVFRCBPD-CIEDQVTBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.05, ALogP 4.29, HBA 5, HBD 2, PSA 64.26, QED 0.71
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](N(C)C(C)=O)CC4)nc3cc2Cl)CC1
InChIKey: XDEIWEDXCSPRJV-QBNMFFNISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.08, ALogP 4.63, HBA 5, HBD 1, PSA 55.47, QED 0.7
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](NS(C)(=O)=O)CC4)nc3cc2Cl)CC1
InChIKey: DGQCODLOOZUGMQ-WEHONNDLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.11, ALogP 3.7, HBA 6, HBD 2, PSA 81.33, QED 0.65
Compound (SMILES): c1ccc([C@@H]2Cc3nccn3C2)c(-c2cncnc2)c1
InChIKey: OUQNCXBFEAQBPY-GFCCVEGCSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 262.32, ALogP 2.68, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): c1ccc([C@@H]2Cc3nccn3C2)c(-c2ncco2)c1
InChIKey: MIWWMVGPFZMLEG-LLVKDONJSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 251.29, ALogP 2.88, HBA 4, HBD 0, PSA 43.85, QED 0.7
Compound (SMILES): c1ccc([C@H]2Cc3nccn3C2)c(-c2ncco2)c1
InChIKey: MIWWMVGPFZMLEG-NSHDSACASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 3570 nM (pChEMBL 5.447000026702881)
Descriptors: MW 251.29, ALogP 2.88, HBA 4, HBD 0, PSA 43.85, QED 0.7
Compound (SMILES): c1cncc(-c2ccccc2[C@@H]2Cc3nccn3C2)c1
InChIKey: JVQZWPGHLBOWKN-CQSZACIVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 261.33, ALogP 3.29, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): c1ccc([C@@H]2Cc3nccn3C2)c(-c2ccncc2)c1
InChIKey: PEIDTOAIWXQRBC-CQSZACIVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 261.33, ALogP 3.29, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1O
InChIKey: NPGZZLCILZSYOC-KJUCIFOFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human cytochrome P450 2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.39, ALogP -0.55, HBA 9, HBD 3, PSA 128.34, QED 0.59
Compound (SMILES): CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](F)[C@@H]1O
InChIKey: NPGZZLCILZSYOC-UNCBZGBMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human cytochrome P450 2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.39, ALogP -0.55, HBA 9, HBD 3, PSA 128.34, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccccn3)s2)C(=O)O)CC1
InChIKey: XPHVGSCFPZLZJB-GOSISDBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 3.19, HBA 7, HBD 2, PSA 125.9, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)s2)cn1
InChIKey: RTLFSPXRTHASTA-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.62, ALogP 3.2, HBA 8, HBD 2, PSA 135.13, QED 0.58
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCN3CCOCC3)c2=O)CC1
InChIKey: PTUSEGDNDWRYFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 398.51, ALogP 2.04, HBA 6, HBD 1, PSA 76.46, QED 0.83
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: WUJYPVNMPHGXKX-SANMLTNESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.65, ALogP 5.66, HBA 4, HBD 2, PSA 78.09, QED 0.35
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](N5CCCC5=O)CC4)nc3cc2Cl)CC1
InChIKey: IKTSAJDKFAUOAJ-WVQHILGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.09, ALogP 4.77, HBA 5, HBD 1, PSA 55.47, QED 0.67
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](C(=O)NC)CC4)nc3cc2Cl)CC1
InChIKey: DJYBISQALHOGEU-VVONHTQRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.05, ALogP 4.15, HBA 5, HBD 2, PSA 64.26, QED 0.72
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](S(C)(=O)=O)CC4)nc3cc2Cl)CC1
InChIKey: RIQBOXPEDVGJOO-WEHONNDLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.09, ALogP 4.2, HBA 6, HBD 1, PSA 69.3, QED 0.71
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nnn(C)n5)CC4)nc3cc2Cl)CC1
InChIKey: RZCBOZFAZHVGKU-VVONHTQRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 475.07, ALogP 4.09, HBA 8, HBD 1, PSA 78.76, QED 0.6
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XZGDXOVFZQCZHF-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by by stopped flow CO2 hydration assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 435.53, ALogP 3.08, HBA 3, HBD 3, PSA 108.93, QED 0.43
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2F)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VNIVOHLQTOOUNO-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by by stopped flow CO2 hydration assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 453.52, ALogP 3.22, HBA 3, HBD 3, PSA 108.93, QED 0.41
Compound (SMILES): c1ccc(-n2cccn2)c([C@@H]2Cc3nccn3C2)c1
InChIKey: IPPGENORPYHMGX-GFCCVEGCSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.31, ALogP 2.41, HBA 4, HBD 0, PSA 35.64, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccccc2[C@@H]2Cc3nccn3C2)c1
InChIKey: FKMTZJPWARGCCN-OAHLLOKOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 3.26, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CNS(=O)(=O)CCc1ccccc1[C@@H]1Cc2nccn2C1
InChIKey: FQZYLYAFBBAGRL-CYBMUJFWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.4, ALogP 1.31, HBA 4, HBD 1, PSA 63.99, QED 0.91
Compound (SMILES): CNC(=O)c1cccc(-c2ccccc2[C@@H]2Cc3nccn3C2)c1
InChIKey: PIDATBLWKGYAEW-MRXNPFEDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 3.25, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): Fc1ccc(C2Cc3nccn3C2)c(-c2cncnc2)c1
InChIKey: LOWJTSZIULCLQH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 280.31, ALogP 2.82, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): Fc1ccc(-c2cncnc2)c(C2Cc3nccn3C2)c1
InChIKey: VQAGIJGIBIOPGW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 280.31, ALogP 2.82, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DVPZNDPOWUEVAP-UKSTWOGXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human cytochrome P450 2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.84, ALogP -0.87, HBA 10, HBD 4, PSA 148.57, QED 0.37
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](CN(C)C/C=C\CN)[C@@H](O)[C@H]3O)c2n1
InChIKey: MTDBNJKMVASAKC-LNNUBQDUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human cytochrome P450 2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.42, ALogP -1.22, HBA 10, HBD 4, PSA 148.57, QED 0.46
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc(-c3cccnc3)c2)cs1
InChIKey: YSZKSMMSKUUKKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc(C#N)c2)cs1
InChIKey: YPCGRVYMABSMOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 242.28, ALogP 2.86, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cccnc3)c(F)c2)cs1
InChIKey: WSZDFPKNUKEBNH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)c2cc(F)cc(C#N)c2)n1
InChIKey: QMYLVINSXJQURM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 255.25, ALogP 2.65, HBA 3, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nnnn5C)CC4)nc3cc2Cl)CC1
InChIKey: DLGAGPFJWVXJOR-VVONHTQRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 475.07, ALogP 4.09, HBA 8, HBD 1, PSA 78.76, QED 0.6
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nc(C)no5)CC4)nc3cc2Cl)CC1
InChIKey: FCVWUDUFOJNPPC-QXONSOMPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 475.06, ALogP 5.26, HBA 7, HBD 1, PSA 74.08, QED 0.54