lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CSc2nnc(SCc3ccc(C(=O)O)cc3)s2)cc1
InChIKey: ICTOSNZJZZMDOZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK-EM293 cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 404.54, ALogP 4.83, HBA 7, HBD 1, PSA 72.31, QED 0.54
Compound (SMILES): COC(=O)CSc1nnc(SCc2ccccc2)s1
InChIKey: CBFISGCLKMAGPK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.44, ALogP 3.1, HBA 7, HBD 0, PSA 52.08, QED 0.6
Compound (SMILES): O=C(O)c1cccc(NCc2cccc(OCc3ccccc3)c2)c1
InChIKey: YXMDNMAQKNEANV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK-EM293 cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 333.39, ALogP 4.58, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): C=CCOc1ccc(CNc2cccc(C(=O)O)c2)cc1
InChIKey: YSBKLOYVWAFTSW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK-EM293 cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 283.33, ALogP 3.56, HBA 3, HBD 2, PSA 58.56, QED 0.76
Compound (SMILES): O=C(NNC(=O)c1cccc(O)c1O)c1ccccc1O
InChIKey: DNCBPZLOUZEIIO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of manganese
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.26, ALogP 0.88, HBA 5, HBD 5, PSA 118.89, QED 0.41
Compound (SMILES): O=C(NNC(=O)c1cccc(O)c1O)c1cccc(O)c1O
InChIKey: RZFLGCAAZSRRRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of magnesium
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 304.26, ALogP 0.58, HBA 6, HBD 6, PSA 139.12, QED 0.35
Compound (SMILES): COc1cccc(C(=O)NNC(=O)c2cccc(O)c2O)c1O
InChIKey: FWIVOWZHCISZFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of manganese
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 318.29, ALogP 0.89, HBA 6, HBD 5, PSA 128.12, QED 0.42
Compound (SMILES): O=C(NNC(=O)c1cccc(O)c1O)c1cc2ccccc2cc1O
InChIKey: ADWUFBIEWCTMOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of manganese
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 338.32, ALogP 2.03, HBA 5, HBD 5, PSA 118.89, QED 0.36
Compound (SMILES): O=C(NCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O
InChIKey: VPPFDDYSWNACAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.31, ALogP 0.67, HBA 6, HBD 6, PSA 139.12, QED 0.35
Compound (SMILES): O=C(NCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O
InChIKey: VIKJLUHSZSBRPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 346.34, ALogP 1.06, HBA 6, HBD 6, PSA 139.12, QED 0.34
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cccc(O)c1O
InChIKey: LCKHAWSKODCNGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 261.25, ALogP 2.17, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1O)c1cccc(O)c1O
InChIKey: DGYHETKHKFVUFI-VIZOYTHASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of manganese
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 288.26, ALogP 1.27, HBA 6, HBD 5, PSA 122.38, QED 0.33
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cccc(O)c2O)c1OC
InChIKey: FLPVERSDPHATIC-RQZCQDPDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of manganese
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 316.31, ALogP 1.88, HBA 6, HBD 3, PSA 100.38, QED 0.44
Compound (SMILES): COc1cccc(C(=O)NNC(=O)c2cccc(OC)c2O)c1O
InChIKey: WBVZNCAILHWSFH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of manganese
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 332.31, ALogP 1.19, HBA 6, HBD 4, PSA 117.12, QED 0.62
Compound (SMILES): COc1cccc(C(=O)NNC(=O)c2cc3ccccc3cc2O)c1O
InChIKey: LJKODLIXTOFTIJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of manganese
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 352.35, ALogP 2.33, HBA 5, HBD 4, PSA 107.89, QED 0.54
Compound (SMILES): NCCOc1c(Cl)cc(C(=O)O)cc1Cl
InChIKey: BCUWXCINVFOVDJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.08, ALogP 2.03, HBA 3, HBD 2, PSA 72.55, QED 0.86
Compound (SMILES): NCCOc1c(Cl)cc(C(=O)Nc2ccccc2)cc1Cl
InChIKey: NLVTWSGESARIIQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 325.19, ALogP 3.58, HBA 3, HBD 2, PSA 64.35, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)c1cc(Cl)c(OCCN)c(Cl)c1
InChIKey: AWIXUOKVWGYYEB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 355.22, ALogP 3.59, HBA 4, HBD 2, PSA 73.58, QED 0.83
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cc(Cl)c(OCCN)c(Cl)c2)c1
InChIKey: AYKUIRSGEMLIFT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 383.28, ALogP 4.37, HBA 4, HBD 2, PSA 73.58, QED 0.74
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(OC(C)C)c2)cc(C)c1OCCN
InChIKey: AVOBXCPRIVNWMJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 342.44, ALogP 3.68, HBA 4, HBD 2, PSA 73.58, QED 0.8
Compound (SMILES): O=C(NN1Cc2ccc(O)c(O)c2C1=O)c1cccc(O)c1O
InChIKey: YEHMHSIIFBIGJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 316.27, ALogP 0.81, HBA 6, HBD 5, PSA 130.33, QED 0.52
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1NS(=O)(=O)c1ccc(F)cc1
InChIKey: PEDYTAQBRXWEQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 338.32, ALogP 1.09, HBA 5, HBD 3, PSA 106.94, QED 0.73
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1N(S(=O)(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: IVUIJNADPLDCOE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 496.47, ALogP 2.33, HBA 7, HBD 2, PSA 132.29, QED 0.52
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1N(S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1
InChIKey: NCZIEROAUVTTAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 524.49, ALogP 0.87, HBA 11, HBD 6, PSA 213.21, QED 0.26
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCCN)c(C)c2)c1
InChIKey: PHTPPZCTHZHCQD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 372.47, ALogP 3.69, HBA 5, HBD 2, PSA 82.81, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2cc(OC(C)C)cc(OC(C)C)c2)cc(C)c1OCCN
InChIKey: CGZOFBLOAIVDTB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 400.52, ALogP 4.47, HBA 5, HBD 2, PSA 82.81, QED 0.65
Compound (SMILES): Cc1cc(C(=O)Nc2cc(F)cc(N3CCOCC3)c2)cc(C)c1OCCN
InChIKey: ALHYFFAGXPCEOS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.46, ALogP 2.87, HBA 5, HBD 2, PSA 76.82, QED 0.8
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Cl)cc(N3CCCCC3)c2)cc(C)c1OCCN
InChIKey: JDYIYIRPQKMWMM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.94, ALogP 4.54, HBA 4, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1N1Cc2ccc(O)c(O)c2C1=O
InChIKey: ALBFEICBOFZBBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 328.28, ALogP 1.04, HBA 6, HBD 4, PSA 121.54, QED 0.58
Compound (SMILES): CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OCCN)c(C)c1
InChIKey: CKBBGCJYKCLKHE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 445.99, ALogP 4.94, HBA 5, HBD 2, PSA 76.82, QED 0.6
Compound (SMILES): CN(C)[C@@H]1CCc2c(cccc2NS(=O)(=O)c2ccccc2)C1
InChIKey: BOLNLVRWYZUGLA-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 330.45, ALogP 2.91, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1N1Cc2ccc(O)c(O)c2S1(=O)=O
InChIKey: ZODNIRGWOHHXIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.34, ALogP 0.58, HBA 7, HBD 4, PSA 138.61, QED 0.54
Compound (SMILES): CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OC[C@@H](C)N)c(C)c1
InChIKey: VPMDCIYDOOSMDV-GOSISDBHSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 460.02, ALogP 5.32, HBA 5, HBD 2, PSA 76.82, QED 0.56
Compound (SMILES): CN(C)[C@H]1CCc2c(cccc2NS(=O)(=O)c2ccccc2)C1
InChIKey: BOLNLVRWYZUGLA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 330.45, ALogP 2.91, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1N1C(=O)c2cccc(O)c2C1=O
InChIKey: HJZYFKBXPSLSMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 326.26, ALogP 0.97, HBA 6, HBD 3, PSA 118.38, QED 0.53
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1N1C(=O)c2ccc(O)c(O)c2C1=O
InChIKey: CDLUVWVJRIVOIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 342.26, ALogP 0.68, HBA 7, HBD 4, PSA 138.61, QED 0.44
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1N1C(=O)c2cc(O)c(O)cc2C1=O
InChIKey: UHNBPWWIHMRHBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 342.26, ALogP 0.68, HBA 7, HBD 4, PSA 138.61, QED 0.44
Compound (SMILES): CCc1[nH]c2ccc(OC)cc2c1C[C@H]1CCCN1C
InChIKey: QTHPJXRRABGKDJ-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 272.39, ALogP 3.38, HBA 2, HBD 1, PSA 28.26, QED 0.92
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1N1C(=O)c2ccc(F)cc2C1=O
InChIKey: GMHUAXXTPRAZRO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 328.26, ALogP 1.4, HBA 5, HBD 2, PSA 98.15, QED 0.61
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1/N=C/c1cccc(O)c1O
InChIKey: ACTBHPADDNBZKH-OMCISZLKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 300.27, ALogP 1.5, HBA 6, HBD 4, PSA 113.59, QED 0.5
Compound (SMILES): CCc1[nH]c2ccc(OC)cc2c1C[C@@H]1CCCN1C
InChIKey: QTHPJXRRABGKDJ-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 272.39, ALogP 3.38, HBA 2, HBD 1, PSA 28.26, QED 0.92
Compound (SMILES): CN(C)CCc1cn(Sc2ccccc2)c2ccccc12
InChIKey: APYJLIWKKMRCGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 296.44, ALogP 4.3, HBA 3, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): COc1ccc2c(-c3cc(Cl)c(OC)cc3OC)noc2c1
InChIKey: VCXYDISNQHVMIX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human Hsp90-alpha by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.74, ALogP 4.17, HBA 5, HBD 0, PSA 53.72, QED 0.72
Compound (SMILES): CN1CCN(c2ccc3onc(-c4cc(Cl)c(O)cc4O)c3c2)CC1
InChIKey: XSYKTRYXGUZLBT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human Hsp90-alpha by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.81, ALogP 3.31, HBA 6, HBD 2, PSA 72.97, QED 0.73
Compound (SMILES): Oc1cc(O)c(-c2noc3ccc(NCCN4CCOCC4)cc23)cc1Br
InChIKey: ZYDLLQQSZLGFKF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human Hsp90-alpha by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 434.29, ALogP 3.41, HBA 7, HBD 3, PSA 90.99, QED 0.57
Compound (SMILES): COc1cc(OC)c(-c2noc3ccc(NCCN4CCOCC4)cc23)cc1Cl
InChIKey: DWEOJWDYGBZNEF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human Hsp90-alpha by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.89, ALogP 3.91, HBA 7, HBD 1, PSA 68.99, QED 0.62
Compound (SMILES): Oc1cc(O)c(-c2noc3ccc(NCCN4CCOCC4)cc23)cc1Cl
InChIKey: JLIRVZVVCCIAKG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human Hsp90-alpha by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.84, ALogP 3.3, HBA 7, HBD 3, PSA 90.99, QED 0.62
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccccc1
InChIKey: OLROXRGZCWDGPG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Toscana virus
UniProt: P37800
Assay: Inhibition of N-terminal His-tagged TOSV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 255.27, ALogP 2.25, HBA 3, HBD 2, PSA 60.77, QED 0.81
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1CCc1ccccc1
InChIKey: OAOBCLOBHIVCIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.3, ALogP 2.3, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cccc2ccccc12
InChIKey: GVNRPHJSVCMRED-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Toscana virus
UniProt: P37800
Assay: Inhibition of N-terminal His-tagged TOSV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 305.33, ALogP 3.41, HBA 3, HBD 2, PSA 60.77, QED 0.71
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)cc1
InChIKey: XLAPRLGXHRZBNV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Toscana virus
UniProt: P37800
Assay: Inhibition of N-terminal His-tagged TOSV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 273.26, ALogP 2.39, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)c(Cl)c1
InChIKey: HBQNDWWKBFCHMH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Toscana virus
UniProt: P37800
Assay: Inhibition of N-terminal His-tagged TOSV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 307.71, ALogP 3.05, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cccc(CBr)c1
InChIKey: ZPFIDFLFYXMNSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 348.2, ALogP 3.15, HBA 3, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: ZNOKJHWJKULOGM-ZWKOTPCHSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.54, ALogP -1.46, HBA 7, HBD 7, PSA 194.7, QED 0.14
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(=O)(=O)NO)cc1.O
InChIKey: YHDSJYBBYJMCFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.37, ALogP 2.98, HBA 5, HBD 2, PSA 92.43, QED 0.72
Compound (SMILES): CN(C)CC(=O)Nc1cc(-n2cccn2)nc(-c2ccco2)n1
InChIKey: BXANNUDVSKOUNE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 312.33, ALogP 1.42, HBA 7, HBD 1, PSA 89.08, QED 0.77
Compound (SMILES): O=C(CN1CCOCC1)Nc1cc(-n2cccn2)nc(-c2ccco2)n1
InChIKey: LGUMAGBOHGGARE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 354.37, ALogP 1.19, HBA 8, HBD 1, PSA 98.31, QED 0.73
Compound (SMILES): C=CCNC(=O)[C@H]1NC(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2)SC1(C)C
InChIKey: LIIMBCAKHOJZCD-NAYCILJOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease mutant
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 497.62, ALogP 1.78, HBA 7, HBD 5, PSA 127.76, QED 0.32
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(CO)cc1
InChIKey: VYBDPVQMILRSMK-GRXYLYAXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 560.71, ALogP 3.09, HBA 7, HBD 3, PSA 125.4, QED 0.36
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CC#Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: AXYKKFLUETUOBF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.54, ALogP 4.74, HBA 3, HBD 0, PSA 15.71, QED 0.49
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CC34CC5CC(CC(C5)C3)C4)CC2)c2ccc(F)cc2)cc1
InChIKey: OHRKBQFWESEFTG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 480.64, ALogP 5.9, HBA 3, HBD 0, PSA 15.71, QED 0.47
Compound (SMILES): O[C@H]1c2ccccc2CC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JLRAWBWOQSHDSR-VAVYLYDRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 492.61, ALogP 4.98, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): C=CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JXVNXJMNUWSGLA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 372.46, ALogP 3.87, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GTSWPJFVERWRDC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 360.45, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): CCCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GXWCBMVAILMLDT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.48, ALogP 4.1, HBA 3, HBD 0, PSA 15.71, QED 0.69
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C[C@H]3Cc4ccccc4CN3)CC2)c2ccc(F)cc2)cc1
InChIKey: IYYIIKZKWTVDLI-GDLZYMKVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 9.32 nM (pChEMBL 8.029999732971191)
Descriptors: MW 476.61, ALogP 5.89, HBA 3, HBD 1, PSA 24.5, QED 0.44
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C[C@@H]3Cc4ccccc4CN3)CC2)c2ccc(F)cc2)cc1
InChIKey: IYYIIKZKWTVDLI-LJAQVGFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 476.61, ALogP 5.89, HBA 3, HBD 1, PSA 24.5, QED 0.44
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C[C@@H]3C[C@H]3c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: OKMFPHWGPZHZKX-WNJJXGMVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 461.6, ALogP 6.98, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: OKMFPHWGPZHZKX-GGXMVOPNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 461.6, ALogP 6.98, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CC[C@H](C)N([11CH3])C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-MGICXFKJSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to PBR in human mitochondrial tissue
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): COc1ccc(O[11CH3])c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
InChIKey: DCRZYADKQRHHSF-KTXUZGJCSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to PBR in human mitochondrial tissue
Measurement: Ki = 0.242 nM (pChEMBL 9.619999885559082)
Descriptors: MW 395.43, ALogP 5.19, HBA 4, HBD 0, PSA 48, QED 0.55
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: XUARCIYIVXVTAE-ZAPOICBTSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of biotinylated consensus sequence binding to NF-kB p65 in human HeLa nuclear extracts after 3 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.73, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): CC(=O)N(Cc1ccccc1C(=O)O[11CH3])c1ccccc1Oc1ccccc1
InChIKey: GZMKOLSSUBETKL-JVVVGQRLSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to PBR in human mitochondrial tissue
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 375.42, ALogP 4.82, HBA 4, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): CC(=O)N(Cc1ccccc1O[11CH3])c1cnccc1Oc1ccccc1
InChIKey: DHZBNHMEIOBPAE-JVVVGQRLSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA alpha-2-beta-2-gamma-2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 4.44, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PSZDOEIIIJFCFE-OSQDELBUSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of reductase activity of N-terminal 6His-tagged human AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as pyridine-3-aldehyde reduction
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 442.73, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.42
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: HCXVJBMSMIARIN-PHZDYDNGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of lyase activity of DNA polymerase beta
Measurement: IC50 = 60280 nM (pChEMBL 4.21999979019165)
Descriptors: MW 412.7, ALogP 7.8, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZMRRRONVXWEVSB-ODNAPOIPSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 expressed in Escherichia coli
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 801.02, ALogP 0, HBA 9, HBD 7, PSA 224.01, QED 0.18
Compound (SMILES): CC(C)c1ncc(COCCCCCc2nnn[nH]2)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: XGJQUQRCKVTXHM-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 520.48, ALogP 4.75, HBA 7, HBD 2, PSA 101.74, QED 0.28
Compound (SMILES): CC(C)C1N=C/C(=N/O)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: XQRRHYCIFSFLCU-KSEXSDGBSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.29, ALogP 3.66, HBA 4, HBD 2, PSA 68.42, QED 0.48
Compound (SMILES): CCO/N=C1/C=NC(C(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: DRMSXQKPQVSJJN-MXAYSNPKSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 411.35, ALogP 4.22, HBA 4, HBD 1, PSA 57.42, QED 0.58
Compound (SMILES): CC(C)C1N=C/C(=N/Oc2ccccc2)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UFQALWQRZLWULO-RHANQZHGSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 459.39, ALogP 5.26, HBA 4, HBD 1, PSA 57.42, QED 0.49
Compound (SMILES): CC(C)C1N=C/C(=N/OC(C)(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: DGULFQXBQJGUOH-VYYCAZPPSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 439.4, ALogP 5, HBA 4, HBD 1, PSA 57.42, QED 0.53
Compound (SMILES): CC(C)C(=O)N(CCCCc1nnn[nH]1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ALXBZVHAMLWFLJ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 453.39, ALogP 3.52, HBA 5, HBD 2, PSA 95, QED 0.47
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: FHHNSSGZEIVGMS-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of CYP24 in human keratinocytes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 401.9, ALogP 5.22, HBA 3, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC[S+](=N)([O-])c4ccccc4)=CCC23)C[C@@H](O)C[C@@H]1O
InChIKey: XGWIJXBCLPFYFF-RKGHGREQSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of CYP24
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 481.7, ALogP 6.18, HBA 4, HBD 3, PSA 87.37, QED 0.33
Compound (SMILES): CC(C)CO/N=C1\CN=C(C(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZSECAVUETXTYTJ-JFLMPSFJSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 439.4, ALogP 4.86, HBA 4, HBD 1, PSA 57.42, QED 0.51
Compound (SMILES): Clc1cccc(C(c2ccc3nc[nH]c3c2)N2C=NCC2)c1
InChIKey: SFRVECRHNOHBKU-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 310.79, ALogP 3.65, HBA 3, HBD 1, PSA 44.28, QED 0.8
Compound (SMILES): CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: SNHRLVCMMWUAJD-SUYDQAKGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.59, ALogP 3.64, HBA 6, HBD 2, PSA 100.9, QED 0.57
Compound (SMILES): CCCCC1(CC)C(=O)NC(=O)NC1=O
InChIKey: STDBAQMTJLUMFW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 0.94, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1C
InChIKey: VEURHZYLLRSEGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 311.43, ALogP 4.49, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): CCc1nc(C#N)c(N2CCc3ccccc3CC2)nc1C
InChIKey: NEVHCJMMWXBBLL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 292.39, ALogP 2.82, HBA 4, HBD 0, PSA 52.81, QED 0.85
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cnc2ccccc2n1
InChIKey: ZKFVOZCCAXQXBU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 307.4, ALogP 3.33, HBA 3, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): CC#Cc1ccc2c(ccc3ccccc32)c1
InChIKey: HLIAEOKZFZFZNK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Mechanism based inhibition of rat cytochrome P450 CYP1A1 measured by 7-ethoxyresorufin O-deethylation (EROD)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 216.28, ALogP 4.36, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cnc2ccccc2c1
InChIKey: FVQAOJSJLLDAKM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 306.41, ALogP 3.93, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc2ccccc2n1
InChIKey: JRSHTOGGDUKFMC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 306.41, ALogP 3.93, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cnccn1
InChIKey: RURVWNUUUXCYRB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 257.34, ALogP 2.18, HBA 3, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): CC1(C)CC(=O)c2cc(C#N)c(SCc3ccccc3)nc2C1
InChIKey: WCUNNKNYJUBPJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 322.43, ALogP 4.4, HBA 4, HBD 0, PSA 53.75, QED 0.79
Compound (SMILES): N#Cc1cc2c(nc1SCc1ccccc1)CCCC2=O
InChIKey: GVKPJQJDYSIFJH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.38, ALogP 3.76, HBA 4, HBD 0, PSA 53.75, QED 0.81
Compound (SMILES): CC1(C)CC(=O)c2cc(C#N)c(NCc3ccccc3)nc2C1
InChIKey: UUVYYIXPAKJAPU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.38, ALogP 3.72, HBA 4, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(cc1C#N)C(=O)CC(C)(C)C2
InChIKey: RFVIFLJJSKKGCF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 319.41, ALogP 3.74, HBA 4, HBD 0, PSA 56.99, QED 0.86
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(cc1C#N)C(=O)CCC2
InChIKey: CUWTUWWWGLIZDH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.35, ALogP 3.11, HBA 4, HBD 0, PSA 56.99, QED 0.87
Compound (SMILES): O=C1CCCc2nc(OCc3ccccc3)ccc21
InChIKey: VGMBEUFDLPGOMH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.3, ALogP 3.18, HBA 3, HBD 0, PSA 39.19, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2ccc(NCc3ccccc3)nc2C1
InChIKey: QSKNAJBIJDIOQK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 280.37, ALogP 3.85, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): Cc1cc(O)cc(C)c1Cl
InChIKey: OSDLLIBGSJNGJE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 156.61, ALogP 2.66, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): CC1(C)CC(=O)c2cc(C#N)c(NC3CCCC3)nc2C1
InChIKey: RBZTUHDHKPHVJD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 283.38, ALogP 3.46, HBA 4, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): N#Cc1cc2c(nc1NC1CCCCC1)CCCC2=O
InChIKey: AOLJUYISNQULBB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 269.35, ALogP 3.22, HBA 4, HBD 1, PSA 65.78, QED 0.89
Compound (SMILES): CC1(C)CC(=O)c2cc(C#N)c(NC3CCCCC3)nc2C1
InChIKey: WHLZEYVLLDBTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.4, ALogP 3.85, HBA 4, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): N#Cc1cc2c(nc1NC1CCCCCC1)CCCC2=O
InChIKey: DLHPPYSZOSZIKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 283.38, ALogP 3.61, HBA 4, HBD 1, PSA 65.78, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2cc(C#N)c(NC3Cc4ccccc4C3)nc2C1
InChIKey: DBPDEKJWCOJTEQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 331.42, ALogP 3.69, HBA 4, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): CC1(C)CC(=O)c2cc(C#N)c(N3CCc4ccccc4C3)nc2C1
InChIKey: REIBOKPYLCZBQG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 331.42, ALogP 3.67, HBA 4, HBD 0, PSA 56.99, QED 0.8
Compound (SMILES): CC1(C)CC(=O)c2cc(C#N)c(NC34CC5CC(CC(C5)C3)C4)nc2C1
InChIKey: BCRACZUFBDFMQN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 349.48, ALogP 4.49, HBA 4, HBD 1, PSA 65.78, QED 0.85
Compound (SMILES): CCCNc1nc2c(cc1C#N)C(=O)CC(C)(C)C2
InChIKey: ZQSVWUGPJOSJJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 257.34, ALogP 2.93, HBA 4, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O
InChIKey: FTODBIPDTXRIGS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): CCCCNc1nc2c(cc1C#N)C(=O)CC(C)(C)C2
InChIKey: GCTQHJUXOQHXEE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 271.36, ALogP 3.32, HBA 4, HBD 1, PSA 65.78, QED 0.85
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 346.47, ALogP 2.81, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): CCCCCCNc1nc2c(cc1C#N)C(=O)CC(C)(C)C2
InChIKey: FBMYIPRWEBGFGX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 299.42, ALogP 4.1, HBA 4, HBD 1, PSA 65.78, QED 0.8