lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: MLDMXXWILKZITA-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat DRG neuron by electrophysiology
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 336.82, ALogP 4.64, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: CKNIOMWTEPBNFF-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat DRG neuron by electrophysiology
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 357.24, ALogP 4.99, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CN(C(=O)C4CCCC4)C3)C[C@H]2C1
InChIKey: MNBXERPIBNFJMW-XFAILSGYSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 515.7, ALogP 3.92, HBA 5, HBD 0, PSA 69.64, QED 0.56
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3cccc(F)c3)C3CCN(S(C)(=O)=O)CC3)C[C@H]2C1
InChIKey: PEJVCEUAQSWXGP-MAOIWGCQSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 543.71, ALogP 3.08, HBA 6, HBD 0, PSA 86.71, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)NCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F
InChIKey: YSGOTQDWSQSGFJ-LJQANCHMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 434.49, ALogP 4.17, HBA 4, HBD 5, PSA 102.49, QED 0.23
Compound (SMILES): Cc1cc(N[C@H](CCCCNCc2ccccc2F)C(=O)NO)cc(C)c1F
InChIKey: FNHPGQNSIIVICG-LJQANCHMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 391.46, ALogP 3.83, HBA 4, HBD 4, PSA 73.39, QED 0.28
Compound (SMILES): CCC(=O)OC1=NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(OC)c(OCc2ccc(F)cc2)c1
InChIKey: IZRDBMOJGJWYDF-XKZIYDEJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 553.38, ALogP 5.87, HBA 6, HBD 0, PSA 77.43, QED 0.27
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C(=O)O)cc1OCc1ccc(F)cc1
InChIKey: ZECBREMQZNRCBH-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 525.33, ALogP 5.05, HBA 5, HBD 1, PSA 88.43, QED 0.44
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@H](Nc4ccc(C(F)(F)F)cn4)C1)C(C3)C2
InChIKey: MREFPLHQTKDQLT-ZHLGKKDISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): N#Cc1cccnc1N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1
InChIKey: BNIGHFUMARRMFX-GPJGMNBASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 409.49, ALogP 2.26, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): COc1ccc(C(=O)OCC#CCSc2nnc(-c3cccc4ccccc34)o2)cc1
InChIKey: PYNKKMZSVFDYAC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.49, ALogP 4.85, HBA 7, HBD 0, PSA 74.45, QED 0.25
Compound (SMILES): CN(C)c1ccc(C(=O)OCC#CCSc2nnc(-c3cccc4ccccc34)o2)cc1
InChIKey: YOHJBMUZJDYHAD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 443.53, ALogP 4.91, HBA 7, HBD 0, PSA 68.46, QED 0.24
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21
InChIKey: ICADVVWCFGRFLR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 497.56, ALogP 4.14, HBA 7, HBD 2, PSA 118.27, QED 0.32
Compound (SMILES): COCCCn1c(N)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21
InChIKey: AMZVEZIEXWADNU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 368.44, ALogP 2.59, HBA 6, HBD 2, PSA 91.4, QED 0.6
Compound (SMILES): CC(C)OCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCOCC3)cnc21
InChIKey: QUJQUFYFSOCPCW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.54, ALogP 2.84, HBA 8, HBD 1, PSA 122.37, QED 0.5
Compound (SMILES): CCN(CC)C(=O)c1ccc2nc(NC(=O)c3cccc(C#N)c3)n(CCCOC)c2c1
InChIKey: NXWWBEGHBCKZRP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 433.51, ALogP 3.68, HBA 6, HBD 1, PSA 100.25, QED 0.52
Compound (SMILES): CCc1ccc(Nc2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIKey: SVKNZNJQNIQHJH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in BALB/c mouse BMMC assessed as LTC4 release after 20 mins by enzyme immunoassay
Measurement: IC50 = 23880 nM (pChEMBL 4.619999885559082)
Descriptors: MW 283.29, ALogP 4.04, HBA 5, HBD 1, PSA 81.2, QED 0.58
Compound (SMILES): COc1ccc2oc(Nc3ccc(C(C)C)cc3)nc2c1
InChIKey: YHVYFXLJRUVRQG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in BALB/c mouse BMMC assessed as LTC4 release after 20 mins by enzyme immunoassay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 282.34, ALogP 4.7, HBA 4, HBD 1, PSA 47.29, QED 0.75
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)oc1-c1ccccc1
InChIKey: SVRVQHAIAACIRW-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 280.29, ALogP 2.08, HBA 5, HBD 2, PSA 108.03, QED 0.76
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)sc1-c1ccccc1
InChIKey: DJAMYJHJBLQPKJ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 296.36, ALogP 2.55, HBA 5, HBD 2, PSA 94.89, QED 0.78
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)[nH]c1Cc1ccccc1
InChIKey: RTPMHRGQCNVDPI-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 277.33, ALogP 2.77, HBA 2, HBD 2, PSA 71.77, QED 0.77
Compound (SMILES): CCCN(CCC)CCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: MUQZGGMTVOYGLN-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using butyrylcholine as substrate
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 463.6, ALogP 4.98, HBA 5, HBD 0, PSA 44.04, QED 0.31
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCN1CCCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: UDOKAPXFDDRZKK-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using butyrylcholine as substrate
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 433.53, ALogP 3.95, HBA 5, HBD 0, PSA 44.04, QED 0.44
Compound (SMILES): CN1C(=O)[C@](c2ccccc2)(c2ccc(OCCF)cc2)N=C1N
InChIKey: WKKSAUFKGYEBTL-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 327.36, ALogP 2.07, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): CCc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: NZFUCYDGINQVLA-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 359.38, ALogP 2.88, HBA 4, HBD 1, PSA 67.92, QED 0.89
Compound (SMILES): C[C@@H](O)C#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: OAZKNZSYNJQFFL-LRTDBIEQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.4, ALogP 2.05, HBA 5, HBD 2, PSA 88.15, QED 0.77
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCO)c2)N=C1N
InChIKey: WBFOZABJJNJWHS-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.45, ALogP 2.83, HBA 5, HBD 2, PSA 88.15, QED 0.53
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BENZXTSWVQQPGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 6135 nM (pChEMBL 5.210000038146973)
Descriptors: MW 544.68, ALogP 3.83, HBA 6, HBD 2, PSA 106.66, QED 0.35
Compound (SMILES): CN(Cc1ccc2occc2c1)c1nc(O)nc(Nc2c(F)cccc2-c2ccccc2)n1
InChIKey: MORWDLWHAAPLCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 441.47, ALogP 5.51, HBA 7, HBD 2, PSA 87.31, QED 0.36
Compound (SMILES): CN(Cc1ccc2occc2c1)c1nc(O)nc(Nc2c(F)cc(F)cc2-c2ccccc2)n1
InChIKey: KLSNOFKRRAEBGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.46, ALogP 5.65, HBA 7, HBD 2, PSA 87.31, QED 0.34
Compound (SMILES): C#Cc1ccc2[nH]c3cnc(C(=O)OCC(F)(F)F)cc3c2c1
InChIKey: HOXYFGSUNKVYSV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 318.25, ALogP 3.42, HBA 3, HBD 1, PSA 54.98, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: RQCRZVPWNJSJSP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 394.21, ALogP 4.28, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): Oc1cc(Oc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O
InChIKey: USVLQGJGFKJBRW-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase
Measurement: IC50 = 11630 nM (pChEMBL 4.929999828338623)
Descriptors: MW 549.79, ALogP 5.35, HBA 5, HBD 4, PSA 90.15, QED 0.38
Compound (SMILES): O=C(c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1Br
InChIKey: WXZOYPSWICPUSA-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 482.91, ALogP 4.03, HBA 5, HBD 4, PSA 97.99, QED 0.38
Compound (SMILES): Nc1n[nH]c2cc(N[C@@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c3ccccc3)ccc12
InChIKey: NNGJEUQLLYZMFA-RUZDIDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 512.6, ALogP 4.25, HBA 6, HBD 5, PSA 155.99, QED 0.22
Compound (SMILES): NC(=O)Cc1cccc(-n2nc(-c3ccsc3)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1
InChIKey: FQLTVXWHQWGJRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to unphosphorylated p38alpha by fluoroprobe binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 486.38, ALogP 5.58, HBA 5, HBD 3, PSA 102.04, QED 0.33
Compound (SMILES): NC(=O)Cc1cccc(-n2nc(C3CCCC3)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1
InChIKey: CDHWPDARBORLQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to unphosphorylated p38alpha by fluoroprobe binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.38, ALogP 5.51, HBA 4, HBD 3, PSA 102.04, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(C(C)(C)C)c1
InChIKey: GUUXSDASFBPWFQ-FCHUYYIVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.5, ALogP 3.46, HBA 3, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC(C)(C)c1cccc(C(C)(C)C)c1
InChIKey: LDGMEHDJYJLXOB-XZOQPEGZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.56, ALogP 4.2, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): C[C@@H]1CN(C)[C@@H](C)C[C@]1(O)C#Cc1cccc2ccccc12
InChIKey: UATGXLFLKRXZBK-GQIGUUNPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Antagonist activity against mouse histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 293.41, ALogP 3.28, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CC(=O)OC1(C#Cc2cccc3ccccc23)CC(C)N(C)CC1C
InChIKey: RENBHJFCFJUFID-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Antagonist activity against mouse histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CC1CC(O)(/C=C/c2cccc3ccccc23)C(C)CN1C
InChIKey: SFCXMYLLNIDIPQ-VAWYXSNFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Antagonist activity against mouse histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 295.43, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ncccc2O)cc1
InChIKey: NXIPTBOTZGWDOZ-CCEZHUSRSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 278.29, ALogP 1.85, HBA 6, HBD 2, PSA 118, QED 0.83
Compound (SMILES): N#Cc1nc(CCCN2CCOCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: PQTUVUOTFUHROL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 376.38, ALogP 3.3, HBA 5, HBD 0, PSA 62.04, QED 0.8
Compound (SMILES): COCCNCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: KKTXBHJKYUPNJF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 364.37, ALogP 3.2, HBA 5, HBD 1, PSA 70.83, QED 0.73
Compound (SMILES): O=C(c1cccc2c(CN3CCOCC3)c[nH]c12)N1CCNCC1
InChIKey: IMPCUXGHYKTKKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by fluid scintillation counting
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 328.42, ALogP 1.05, HBA 4, HBD 2, PSA 60.6, QED 0.88
Compound (SMILES): O=C(c1cccc2c(CN3CCN(C4CCC4)CC3)c[nH]c12)N1CCCCC1
InChIKey: UTTVMTPZXLDCKM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by fluid scintillation counting
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 380.54, ALogP 3.46, HBA 3, HBD 1, PSA 42.58, QED 0.88
Compound (SMILES): [K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1Cc1cccc(-c2ccccc2)c1
InChIKey: ODPAIALNXIBDRU-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 by spectrophotometry
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 407.93, ALogP 5.51, HBA 5, HBD 1, PSA 39.94, QED 0.43
Compound (SMILES): [K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1-c1ccccc1
InChIKey: JCABQXKIXHUBPR-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 by spectrophotometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 407.93, ALogP 5.51, HBA 5, HBD 1, PSA 39.94, QED 0.43
Compound (SMILES): CN(c1ccccc1)c1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1
InChIKey: CLDBGBVJWUYGJV-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 410.52, ALogP 4.44, HBA 4, HBD 1, PSA 40.51, QED 0.54
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(C(N)=O)ccc2n1-c1ccccc1
InChIKey: JQRKLXIVOQTTJS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 472.52, ALogP 4.01, HBA 5, HBD 2, PSA 89.59, QED 0.46
Compound (SMILES): CN(c1ccnc(Nc2cccc(CO)c2)n1)c1cccc2[nH]ncc12
InChIKey: KFNNEFIVNZLLBN-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 346.39, ALogP 3.36, HBA 6, HBD 3, PSA 89.96, QED 0.51
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIKey: QGOCMYWLKNVDRG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 373.42, ALogP 3.54, HBA 6, HBD 3, PSA 98.83, QED 0.49
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC[C@@H]1CNS(=O)(=O)C(F)(F)F
InChIKey: KXVJNLDVYFFXNH-NVXWUHKLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 597.63, ALogP 3.1, HBA 7, HBD 1, PSA 122.62, QED 0.42
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1cc3ccc(CN(Cc4ccccc4)C(=O)C(C)(C)C)nc3cc1C2
InChIKey: MANLDJVWZLVOFV-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding affinity to human recombinant CGRP receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 470.57, ALogP 3.83, HBA 4, HBD 1, PSA 82.61, QED 0.59
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1cc3cc(CN(Cc4ccccc4)C(=O)C(C)(C)C)cnc3cc1C2
InChIKey: RVJHBDKIIZKJGU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding affinity to human recombinant CGRP receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 470.57, ALogP 3.83, HBA 4, HBD 1, PSA 82.61, QED 0.59
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1cnc2ccccc2n1
InChIKey: SCIBFCFFUQXLCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of 2-methyl-5-HT-induced contraction
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 297.75, ALogP 3.84, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cnc2ccccc2n1
InChIKey: YFGUFZUQGOKHPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of 2-methyl-5-HT-induced contraction
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 306.35, ALogP 3.49, HBA 5, HBD 1, PSA 67.77, QED 0.62
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cnc3ccccc3n2)cc1)c1ccccc1
InChIKey: DRGOWSPNQMCYNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of 2-methyl-5-HT-induced contraction
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.4, ALogP 4.13, HBA 4, HBD 2, PSA 83.98, QED 0.57
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3C[C@H]4CC[C@@H](C3)O4)ns2)n1
InChIKey: GTVYEMJXACMSGJ-IYBDPMFKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 422.52, ALogP 2.99, HBA 9, HBD 2, PSA 96.26, QED 0.51
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3C[C@H](C)OC[C@@H]3C)ns2)n1
InChIKey: NIRWZZFGDLWHBT-KBPBESRZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 424.53, ALogP 3.24, HBA 9, HBD 2, PSA 96.26, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1N1CCCCC1)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: DDGYZFJJKXLJOG-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat DRG neuron by electrophysiology
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 405.93, ALogP 5.32, HBA 3, HBD 1, PSA 45.23, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1N1CCOCC1)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: JJCBTWUQVASSGZ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat DRG neuron by electrophysiology
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.9, ALogP 4.17, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CN(C(=O)CC(C)C)C3)C[C@H]2C1
InChIKey: TWHQUHAKEQPJPV-YHQISMHQSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 503.69, ALogP 3.78, HBA 5, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): Cc1cc(N[C@H](CCCCNCc2cccc(F)c2)C(=O)NO)cc(C)c1F
InChIKey: YJRUDKVPGSIGGU-LJQANCHMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 391.46, ALogP 3.83, HBA 4, HBD 4, PSA 73.39, QED 0.28
Compound (SMILES): Cc1cc(N[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: RCTYLDJWEDNGIO-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 391.46, ALogP 3.83, HBA 4, HBD 4, PSA 73.39, QED 0.28
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2C(=O)O)cc1Cc1ccc(F)cc1
InChIKey: DPLHVAMXHWPYSP-BKUYFWCQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 475.43, ALogP 4.2, HBA 6, HBD 1, PSA 122.34, QED 0.31
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2C(=O)O)cc1OCc1ccc(F)cc1
InChIKey: IAMAUSNABAIDBU-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 491.43, ALogP 4.19, HBA 7, HBD 1, PSA 131.57, QED 0.28
Compound (SMILES): N#Cc1ccc(N[C@@H]2CCN(C(=O)O[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)C2)nc1
InChIKey: KYQVHOMHIXJGBI-DOVRNEMHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 409.49, ALogP 2.26, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): N#Cc1cccnc1N[C@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1
InChIKey: BNIGHFUMARRMFX-VFNAPQHXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 409.49, ALogP 2.26, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC#CCSc2nnc(-c3cccc4ccccc34)o2)cc1
InChIKey: GWQLSJMFDAAWOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 478.55, ALogP 4.25, HBA 8, HBD 0, PSA 99.36, QED 0.23
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(SC(F)(F)F)cc1
InChIKey: JAVHEOIOLMWJCB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 500.52, ALogP 6.45, HBA 7, HBD 0, PSA 65.22, QED 0.17
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(F)c2)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21
InChIKey: BBDOSUQKJCSRRE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 490.54, ALogP 4.4, HBA 6, HBD 2, PSA 94.48, QED 0.32
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(Cl)c2)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21
InChIKey: VKZRHUWTFCHAGN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 506.99, ALogP 4.92, HBA 6, HBD 2, PSA 94.48, QED 0.3
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2ccc(C(=O)N3CCCCC3)cc21
InChIKey: SNMRGFUBFCDLGG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.52, ALogP 3.82, HBA 6, HBD 1, PSA 100.25, QED 0.56
Compound (SMILES): CCN(C)C(=O)c1ccc2nc(NC(=O)c3cccc(C#N)c3)n(CCCOC)c2n1
InChIKey: CYSZSBBHEJDWPK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.47, ALogP 2.68, HBA 7, HBD 1, PSA 113.14, QED 0.56
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3noc4ccccc34)CC2)c1
InChIKey: CKPAPDLVEHXFQY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]MSP from rat dopamine D4 receptor expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 380.45, ALogP 2.39, HBA 6, HBD 1, PSA 70.84, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccncc3)cc2C(N)=O)CC1
InChIKey: WTPBBJLDOYGRJN-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 3.29, HBA 4, HBD 2, PSA 101.31, QED 0.87
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)[nH]c1-c1ccccc1F
InChIKey: MPTYZJWCCYPGET-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 281.29, ALogP 2.98, HBA 2, HBD 2, PSA 71.77, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)[nH]c1-c1cccc(F)c1
InChIKey: DRQCVBMQNBRROV-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 281.29, ALogP 2.98, HBA 2, HBD 2, PSA 71.77, QED 0.77
Compound (SMILES): CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](n2cc(C(O)CC)nn2)[C@H]1NC(C)=O
InChIKey: GDVDNLLDXBKKJO-STVSHKFMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A nuraminidase N1
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.47, ALogP 1.76, HBA 7, HBD 3, PSA 126.57, QED 0.58
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCN1CCCCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: PXUUTQLJADOVEH-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using butyrylcholine as substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 433.53, ALogP 3.95, HBA 5, HBD 0, PSA 44.04, QED 0.57
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCN1CCCCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ILFHZMLKSSKRPL-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using butyrylcholine as substrate
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 447.56, ALogP 4.34, HBA 5, HBD 0, PSA 44.04, QED 0.42
Compound (SMILES): CCCc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: VMBIBWHPLPIGJF-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.4, ALogP 3.27, HBA 4, HBD 1, PSA 67.92, QED 0.85
Compound (SMILES): CCCCCc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: GPIGHALYCORADP-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 401.46, ALogP 4.05, HBA 4, HBD 1, PSA 67.92, QED 0.68
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCF)c2)N=C1N
InChIKey: GAFZVIRMFXBSMI-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.36, ALogP 2.81, HBA 5, HBD 1, PSA 77.15, QED 0.71
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCCF)c2)N=C1N
InChIKey: ZPKMNSUSQSIWHS-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.38, ALogP 3.2, HBA 5, HBD 1, PSA 77.15, QED 0.52
Compound (SMILES): Cc1c(C(=O)NCCCN2CCOCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: YQTYTKZMHNOMKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 3924 nM (pChEMBL 5.409999847412109)
Descriptors: MW 558.7, ALogP 4.22, HBA 6, HBD 2, PSA 106.66, QED 0.3
Compound (SMILES): Cc1cccc(-c2ccoc2)c1Nc1nc(O)nc(N(C)Cc2ccc3occc3c2)n1
InChIKey: PYCBFRUMNFWIGI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.46, ALogP 5.27, HBA 8, HBD 2, PSA 100.45, QED 0.38
Compound (SMILES): Cc1cccc(-c2ccccc2)c1Nc1nc(O)nc(N(C)Cc2ccc3c(c2)CCO3)n1
InChIKey: MCVZDSBUIGAXFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 439.52, ALogP 4.87, HBA 7, HBD 2, PSA 83.4, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#C[Si](C)(C)C)cc12
InChIKey: WDTGOYDHZIXMQO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 364.52
Compound (SMILES): C#Cc1ccc2[nH]c3cnc(C(=O)OC(C)(C)C)cc3c2c1
InChIKey: NPBFSLFGBCAWAF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 0.972 nM (pChEMBL 9.010000228881836)
Descriptors: MW 292.34, ALogP 3.65, HBA 3, HBD 1, PSA 54.98, QED 0.55
Compound (SMILES): Oc1cc(Br)c(CCc2cc(O)c(O)c(Br)c2Br)cc1O
InChIKey: NFQMJMJFBMIAAK-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase
Measurement: IC50 = 14770 nM (pChEMBL 4.829999923706055)
Descriptors: MW 482.95, ALogP 4.58, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): Oc1cc(Br)c(COCc2cc(O)c(O)c(Br)c2Br)cc1O
InChIKey: CFWIAMPRQNGELY-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase
Measurement: IC50 = 15610 nM (pChEMBL 4.809999942779541)
Descriptors: MW 498.95, ALogP 4.51, HBA 5, HBD 4, PSA 90.15, QED 0.47
Compound (SMILES): N=C(N)COc1cccc(CN2C(=O)[C@@H]3CC=CC(NC(=O)c4ccc(Cl)s4)[C@@H]3C2=O)c1
InChIKey: SGJNGLKABYQIIK-NQUBZZJWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.95, ALogP 2.58, HBA 6, HBD 3, PSA 125.58, QED 0.25
Compound (SMILES): CC1CC(O)(CCc2cccc3ccccc23)C(C)CN1C
InChIKey: JYWKRWWPTYARAS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Antagonist activity against mouse histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 297.44, ALogP 3.86, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): C[C@@H]1C[C@@](O)(CCc2cccc3ccccc23)[C@@H](C)CN1C
InChIKey: JYWKRWWPTYARAS-YRNRMSPPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Antagonist activity against mouse histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 297.44, ALogP 3.86, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CC1CC(O)(C#Cc2ccc3ccccc3c2)C(C)CN1C
InChIKey: NBAJUKAFIJTFNK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Antagonist activity against mouse histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 293.41, ALogP 3.28, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): O=S(=O)(O)c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)o2)o1
InChIKey: JADQARCBSBASKV-UHFFFAOYSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.41, ALogP 1.95, HBA 10, HBD 2, PSA 186.58, QED 0.42
Compound (SMILES): S=C(Nc1ccc2cn[nH]c2c1)Nc1ccc2cn[nH]c2c1
InChIKey: OTJWJLLGPAFTIP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 308.37, ALogP 3.25, HBA 3, HBD 4, PSA 81.42, QED 0.43
Compound (SMILES): N#Cc1nc(CCCN2CCC(O)CC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: XOMDFOOFZKLOQX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 390.41, ALogP 3.42, HBA 5, HBD 1, PSA 73.04, QED 0.85
Compound (SMILES): N#Cc1nc(CCCNc2ccccn2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: CXDMEJPMIGCWHH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.38, ALogP 4.47, HBA 5, HBD 1, PSA 74.49, QED 0.64
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc3scc(CN4CCCCC4)c3c2)CC1
InChIKey: IWCHGRVBHMGDLZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by fluid scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.58, ALogP 4.05, HBA 4, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): O=C(c1ccc2scc(CN3CCCCC3)c2c1)N1CCN(C2CCC2)CC1
InChIKey: WCSJFPHTFPWKRA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by fluid scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.59, ALogP 4.2, HBA 4, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): CC(=O)N[C@H]1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIKey: SAOIHBIAGRVDAR-KBJGYGKASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 488.47, ALogP 5.59, HBA 3, HBD 2, PSA 50.36, QED 0.52
Compound (SMILES): CC(=O)N[C@@H]1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIKey: SAOIHBIAGRVDAR-UJUVCNOISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 488.47, ALogP 5.59, HBA 3, HBD 2, PSA 50.36, QED 0.52
Compound (SMILES): [K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1
InChIKey: URIIXDJIYMHWFM-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.83, ALogP 3.85, HBA 5, HBD 1, PSA 39.94, QED 0.72
Compound (SMILES): [K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1CCc1ccccc1
InChIKey: YWSWESBFPLBWBC-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.86, ALogP 4.04, HBA 5, HBD 1, PSA 39.94, QED 0.69
Compound (SMILES): [K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1CCCc1ccccc1
InChIKey: UMHSFPDQMIXYKS-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.88, ALogP 4.43, HBA 5, HBD 1, PSA 39.94, QED 0.63
Compound (SMILES): O=C(c1c(Oc2cccc(C(F)(F)F)c2)n(-c2ccccc2)c2ccccc12)N1CCNCC1
InChIKey: AQHDEXLJXRDRRK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 465.48, ALogP 5.49, HBA 4, HBD 1, PSA 46.5, QED 0.43
Compound (SMILES): COc1ccccc1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1
InChIKey: CHVMYTWNHJQLKQ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.5, ALogP 4.48, HBA 5, HBD 1, PSA 55.73, QED 0.51
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(C(=O)O)cc2n1-c1ccccc1
InChIKey: WBRXTYDORHPIAB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 473.5, ALogP 4.61, HBA 5, HBD 2, PSA 83.8, QED 0.44
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(OCCN(C)C)cc2n1-c1ccccc1
InChIKey: KKDOIFGJXXIEDL-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 516.62, ALogP 4.86, HBA 6, HBD 1, PSA 58.97, QED 0.36
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nccc(N(C)c3cccc4[nH]ncc34)n2)c1
InChIKey: AXNPQTPNOPBAQE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 387.45, ALogP 3.57, HBA 6, HBD 2, PSA 90.04, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIKey: SMTDHTZNDOVANM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 395.45, ALogP 3.21, HBA 7, HBD 4, PSA 124.69, QED 0.39
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)Nc1ccccc1Cl
InChIKey: XIFLLZDHSMGOSE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 599.14, ALogP 4.28, HBA 12, HBD 2, PSA 117.63, QED 0.28
Compound (SMILES): C[C@H]1C[C@H](CNS(=O)(=O)C(F)(F)F)CCN1S(=O)(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1F
InChIKey: MSTABAOAMFHNIT-JKSUJKDBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 597.63, ALogP 3.25, HBA 7, HBD 1, PSA 122.62, QED 0.42
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1cc3cc(CN(Cc4ccccc4)C(=O)C(C)(C)C)cnc3cc1C2
InChIKey: RVJHBDKIIZKJGU-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding affinity to human recombinant CGRP receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.57, ALogP 3.83, HBA 4, HBD 1, PSA 82.61, QED 0.59