lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCC/C1=N\Nc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: URFCVNLIHMXZAL-HMMYKYKNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 31034 nM (pChEMBL 4.510000228881836)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): C[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: URFCVNLIHMXZAL-FTRNENOISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: URFCVNLIHMXZAL-PQXWDWFGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: YNMLXSQEZDAZPZ-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 0.94, HBA 4, HBD 1, PSA 93.51, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: YNMLXSQEZDAZPZ-IKGGRYGDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 0.94, HBA 4, HBD 1, PSA 93.51, QED 0.86
Compound (SMILES): COC(=O)[C@H](c1ccccc1Br)[C@@]1(C)CCCCN1
InChIKey: RECBJCWVLAXRKA-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 326.23, ALogP 3.24, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)[C@H](c1cccc(OC)c1)[C@@]1(C)CCCCN1
InChIKey: WAQPAKBHMIGANH-GOEBONIOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 277.36, ALogP 2.48, HBA 4, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): N=C(Cc1ccccc1)NCC(=O)O
InChIKey: YDYSNTALSBKAPQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 192.22, ALogP 0.88, HBA 2, HBD 3, PSA 73.18, QED 0.49
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2[C@@H](O)[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cc(OC)cc(OC)c4)[C@H]3O)O[C@H](CO)[C@@H]2O)c1
InChIKey: CZZCSQYFZOHBHP-VAQONORSSA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to human galectin 7 at 4 degC by competitive fluorescence polarization assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 684.72, ALogP -1.77, HBA 15, HBD 8, PSA 234.96, QED 0.12
Compound (SMILES): COC(=O)[C@H](c1ccccc1O)[C@@]1(C)CCCCN1
InChIKey: LUZONZHVXSLDSQ-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 263.34, ALogP 2.18, HBA 4, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): COC(=O)[C@H](c1cccc(O)c1)[C@H]1CCCCN1
InChIKey: HOICTGCSZRCUDQ-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 249.31, ALogP 1.79, HBA 4, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): COC(=O)[C@H](c1cccc(Cl)c1)[C@H]1CCCCN1
InChIKey: QFEWAERCGCLJNU-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COC(=O)[C@H](c1ccc(F)cc1)[C@H]1CCCCN1
InChIKey: XISBAJBPDVRSPG-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 251.3, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COC(=O)[C@H](c1ccccc1F)[C@H]1CCCCN1
InChIKey: XFYGTQCTCRGJSN-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 251.3, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COC(=O)[C@H](c1cccc(F)c1)[C@H]1CCCCN1
InChIKey: GKVAYKZYNJEOFY-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 251.3, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(O)CC1NCc2cc3ccccc3nc21
InChIKey: LWAXISBEVMQYIM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at pH 7
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 228.25, ALogP 1.85, HBA 3, HBD 2, PSA 62.22, QED 0.82
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CN1C(=O)c2ccc(N(C)C)cc2C1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OOMFMXWICUAUGW-AYEMWTTHSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Displacement of biotin-HA from recombinant soluble HLA-DR1 expressed in human T2 cells at acidic pH by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1049.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CN1C(=O)c2cc3ccc(N(C)C)cc3cc2C1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CGJGYKMDCCYHPJ-VRKXYQOASA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Displacement of biotin-HA from recombinant soluble HLA-DR1 expressed in human T2 cells at acidic pH by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1099.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: TVBVLFBAWBXUER-CMGQGHTMSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Displacement of biotin-HA from recombinant soluble HLA-DR1 expressed in human T2 cells by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1503.81
Compound (SMILES): OC[C@H](c1cccc(F)c1)[C@H]1CCCCN1
InChIKey: AXNMDZNGNYLXHQ-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 223.29, ALogP 2.04, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): O=C(Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: KCBZSNWCUJBMHF-UHFFFAOYSA-F
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1329.26
Compound (SMILES): COC[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1
InChIKey: JJZIIHYRMWUFJU-BXUZGUMPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 288.22, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): NC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1
InChIKey: OUZYXOJONCTZTI-VXGBXAGGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 287.19, ALogP 2.7, HBA 2, HBD 2, PSA 55.12, QED 0.9
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)nn1)c1cccs1
InChIKey: WIJDBDCYFCOSHK-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity in presence of Triton X-100 as detergent
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 282.32, ALogP 3.42, HBA 5, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): S=C(Nc1ccccc1)Nc1nncs1
InChIKey: CSUHGRXUQXQHRB-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity in presence of Triton X-100 as detergent
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 236.32, ALogP 2.35, HBA 4, HBD 2, PSA 49.84, QED 0.78
Compound (SMILES): CCCCOC(=O)Sc1nc2ccccc2o1
InChIKey: MJTKQBGLMBYWSU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 251.31, ALogP 3.86, HBA 5, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): O=C(NOC(=O)c1ccccc1Br)c1ccc(Cl)cc1
InChIKey: XBZVDYJKCJLDSB-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity in presence of Triton X-100 as detergent
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 354.59, ALogP 3.6, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): COc1ccc([C@@H](C)CN(C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: WCJGGTAAPIAIJS-PSEQGZRXSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88704
Assay: Blockade of mouse HCN1 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 737.89, ALogP 6.37, HBA 9, HBD 0, PSA 99.24, QED 0.15
Compound (SMILES): COc1ccc([C@H](C)CN(C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: WCJGGTAAPIAIJS-BBFPSNOWSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88704
Assay: Blockade of mouse HCN1 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 17940 nM (pChEMBL 4.75)
Descriptors: MW 737.89, ALogP 6.37, HBA 9, HBD 0, PSA 99.24, QED 0.15
Compound (SMILES): CC(=O)OC[C@H](c1ccccc1)[C@H]1CCCCN1
InChIKey: CVQUKTCWORJAAJ-HUUCEWRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 247.34, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): NC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1
InChIKey: LJLMNWPXAYKPGV-VXGBXAGGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 218.3, ALogP 1.4, HBA 2, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): COc1ccccc1C(=O)n1nnc2ccccc21
InChIKey: NZWRTQOXOOHDTB-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity in presence of Triton X-100 as detergent
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 253.26, ALogP 2.13, HBA 5, HBD 0, PSA 57.01, QED 0.7
Compound (SMILES): COC(=O)CSc1nnc(-c2cccs2)n1C
InChIKey: PITOVAJJEUUPPU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity in presence of Triton X-100 as detergent
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.35, ALogP 1.81, HBA 7, HBD 0, PSA 57.01, QED 0.63
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21
InChIKey: VLIFIGMDNURHMV-UMSFTDKQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Compound was tested for inhibition against human bradykinin B1 receptor using FLIPR assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 601.76, ALogP 5.73, HBA 6, HBD 2, PSA 93.17, QED 0.26
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(CO)[nH]c(=O)c3cc21
InChIKey: NVHRBQOZEMFKLD-QRKINALSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha expressed in human tumor cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 647.64, ALogP 0.94, HBA 9, HBD 7, PSA 239.32, QED 0.11
Compound (SMILES): CCN(Cc1cccnc1)C(=O)c1ccc(Cl)c([C@]2(C)C(=O)N(Cc3ccc(OC)cc3OC)c3ccc(Cl)cc32)c1.Cl
InChIKey: YDPSKBZTMQDVAD-WAQYZQTGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human oxytocin receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 604.53, ALogP 6.92, HBA 5, HBD 0, PSA 71.97, QED 0.21
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@@H]1C1CC1
InChIKey: JDXZKARLDZENPM-BWBBJGPYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGlu2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced increase of cAMP level
Measurement: EC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@@H]1C1CCCCC1
InChIKey: PKIAMLDRUKFNIH-KATARQTJSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist activity at mGlu1 receptor expressed in CHO cells assessed as myo-[2-3H]Inositol turnover by scintillation counting
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.29, ALogP 0.93, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): CCc1ccc([C@@H](C(=O)OC)[C@H]2CCCCN2)cc1
InChIKey: WNIYTNIFAQJHLP-HUUCEWRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 261.36, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): S=C(Nc1ccccn1)Nc1ccccc1Cl
InChIKey: ZRDDWFAJQXEXAI-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 263.75, ALogP 3.54, HBA 2, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)CCCCCCC)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: WUQLQXXDPCOWPP-QXCANBNISA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 734.92, ALogP 6.27, HBA 12, HBD 2, PSA 171.96, QED 0.05
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](O)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: UBPDDZPGODTCDF-CQDUWLBUSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 580.67, ALogP 2.58, HBA 11, HBD 3, PSA 165.89, QED 0.11
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)c1ccccc1)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: BJSGVGGVGMYLFU-ODURVGTKSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 628.67, ALogP 2.88, HBA 12, HBD 2, PSA 171.96, QED 0.19
Compound (SMILES): Cc1cc2cc(NC(=O)c3ccccc3)ccc2[nH]1
InChIKey: GXRAVFCYXQCDLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 39450 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.3, ALogP 3.73, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): O=Nc1c(-c2ccccc2)cc2ccccn12
InChIKey: DSKALQAVJDUVQW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 222.25, ALogP 4, HBA 3, HBD 0, PSA 33.84, QED 0.6
Compound (SMILES): Cc1cc2cc(NC(=O)c3cccc(Cl)c3)ccc2[nH]1
InChIKey: SSPHXZNBIVJTMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 284.75, ALogP 4.38, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): Cc1cc2cc(NC(=O)C3CCCCC3)ccc2[nH]1
InChIKey: VFQGCSZINPSFBG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 256.35, ALogP 4, HBA 1, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): O=C1Cc2cc(OC(=O)c3ccccc3)ccc2O1
InChIKey: XEJNGIWUKCFTGJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 254.24, ALogP 2.37, HBA 4, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: XBMYGWDNDKJGAL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.35, ALogP 4.29, HBA 4, HBD 1, PSA 37.28, QED 0.85
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCC3)n2)c(Cl)c1
InChIKey: LJDWNJHXJAENBL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 326.25, ALogP 5.46, HBA 4, HBD 1, PSA 37.28, QED 0.76
Compound (SMILES): O=C1Cc2cc(OC(=O)c3cccc(Cl)c3)ccc2O1
InChIKey: SSTJIOSNVDVGCQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 288.69, ALogP 3.02, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HEVKQILECXRYNK-AMEOFWRWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]DPDPE from kappa opioid receptor in rat brain membrane after 3 hrs by liquid scintillation counting
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 585.7, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HEVKQILECXRYNK-ZIZDPRJYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]DPDPE from kappa opioid receptor in rat brain membrane after 3 hrs by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 585.71, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FSPHKCSMYIGZLU-AMEOFWRWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]DPDPE from kappa opioid receptor in rat brain membrane after 3 hrs by liquid scintillation counting
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 621.76, ALogP 1, HBA 7, HBD 5, PSA 184.92, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FSPHKCSMYIGZLU-ZIZDPRJYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 3 hrs by liquid scintillation counting
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 621.76, ALogP 1, HBA 7, HBD 5, PSA 184.92, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: UNASWFPNYIABKP-LJWNLINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 3 hrs by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 607.73, ALogP 0.61, HBA 7, HBD 5, PSA 184.92, QED 0.19
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: UNASWFPNYIABKP-UNFRKHOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 3 hrs by liquid scintillation counting
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 607.73, ALogP 0.61, HBA 7, HBD 5, PSA 184.92, QED 0.19
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCC3)n2)c(F)c1
InChIKey: JSAGSTLNHOZIBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 293.34, ALogP 4.43, HBA 4, HBD 1, PSA 37.28, QED 0.85
Compound (SMILES): COC(=O)[C@H](c1cc(Cl)cc(Cl)c1)[C@H]1CCCCN1
InChIKey: DRFWSKBVUOJFQQ-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)[C@H](c1cc(C)cc(C)c1)[C@H]1CCCCN1
InChIKey: OQNVWHLLYQJVEV-HUUCEWRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 261.36, ALogP 2.7, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: DXJZMDHZORRCLP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 305.83, ALogP 5.2, HBA 4, HBD 1, PSA 37.28, QED 0.79
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: PTYUVQNFUDLXLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 289.38, ALogP 4.68, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): Cc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: KHLVZVWWHKJADP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 285.42, ALogP 4.85, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): COC(=O)[C@H](c1cccc(N)c1)[C@H]1CCCCN1
InChIKey: ITXNZCYPEALEPN-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 248.33, ALogP 1.67, HBA 4, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): COC(=O)[C@H](c1ccc(N)cc1)[C@H]1CCCCN1
InChIKey: RWBBMMXWHVZGGM-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 248.33, ALogP 1.67, HBA 4, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): O=C(/C=C/c1cccs1)c1ccccc1O
InChIKey: KROMWFWQAIFUPA-BQYQJAHWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 230.29, ALogP 3.35, HBA 3, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): COC(=O)[C@H](c1cccc(Cl)c1)[C@@]1(C)CCCCN1C
InChIKey: LGJXZANJNBVJHU-GOEBONIOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 295.81, ALogP 3.47, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C(NCCc1ccccc1)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCCc5ccccc5)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: MBIPYJDZEIXYNV-SCODVAETSA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to human galectin 7 at 4 degC by competitive fluorescence polarization assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 754.82, ALogP -1.79, HBA 17, HBD 8, PSA 259.46, QED 0.07
Compound (SMILES): COC1CCC2C(Cc3cccc(O)c3)=NCCC2C1
InChIKey: LLTZPBVPOYOPMQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 3.21, HBA 3, HBD 1, PSA 41.82, QED 0.92
Compound (SMILES): COC(=O)[C@H](c1ccc(I)cc1)[C@H]1CCCCN1
InChIKey: KYFGACYORZGXNM-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.21, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): COC(=O)[C@H](c1cccc(Br)c1)[C@H]1CCCCN1
InChIKey: JMCTXWAIACSNAZ-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 312.21, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(C(=O)NCc4ccccc4)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIKey: WSKGVZYQSPPRJM-ADXYMSLTSA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to human galectin 7 at 4 degC by competitive fluorescence polarization assay
Measurement: Kd = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 581.58, ALogP -3.2, HBA 14, HBD 7, PSA 226.98, QED 0.15
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(C(=O)Nc4cccc5ccccc45)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIKey: NYCHVOGJYRSEEK-NGTTVLEASA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to human galectin 7 at 4 degC by competitive fluorescence polarization assay
Measurement: Kd = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 617.61, ALogP -1.72, HBA 14, HBD 7, PSA 226.98, QED 0.14
Compound (SMILES): CCCCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCCCC)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: MVTBKMFCNHAEHU-YJYVSZKDSA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to human galectin 7 at 4 degC by competitive fluorescence polarization assay
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 658.73, ALogP -2.68, HBA 17, HBD 8, PSA 259.46, QED 0.1
Compound (SMILES): O=C(NCc1ccccc1)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCc5ccccc5)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: YSEDRRHHNFQPAP-XJAYPJHFSA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to human galectin 7 at 4 degC by competitive fluorescence polarization assay
Measurement: Kd = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 726.77, ALogP -1.88, HBA 17, HBD 8, PSA 259.46, QED 0.08
Compound (SMILES): C=CCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCC=C)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: YFEXMDNNGSBKCD-XHUDOCLYSA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to human galectin 7 at 4 degC by competitive fluorescence polarization assay
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 626.65, ALogP -3.91, HBA 17, HBD 8, PSA 259.46, QED 0.1
Compound (SMILES): CC(O)CNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCC(C)O)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: XENMMIMWSABZKP-FYNBYZPISA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to human galectin 7 at 4 degC by competitive fluorescence polarization assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 662.68, ALogP -5.52, HBA 19, HBD 10, PSA 299.92, QED 0.1
Compound (SMILES): COCCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCCOC)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: IGZMVQIQMLJKRT-XHUDOCLYSA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to human galectin 7 at 4 degC by competitive fluorescence polarization assay
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 662.68, ALogP -4.98, HBA 19, HBD 8, PSA 277.92, QED 0.09
Compound (SMILES): COC1=CCC2=C(CCNC2Cc2ccccc2O)C1
InChIKey: FVEYYRFWCXVVTP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 2.92, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1
InChIKey: FRDKCJHFGXPOAW-AQTBWJFISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(C#N)cc3)cs2)CC1
InChIKey: MIJORRJONMCVIG-HKWRFOASSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: VKHBISVTMMOAPX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 319.86, ALogP 5.59, HBA 4, HBD 1, PSA 37.28, QED 0.59
Compound (SMILES): C[C@H]1CN(CC(=O)N(C)c2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: JTGRNPYKTUVLFU-XKDCRVNJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from Sprague-Dawley rat delta opioid receptor by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.49, ALogP 3.58, HBA 3, HBD 1, PSA 43.78, QED 0.91
Compound (SMILES): CCN(C(=O)CN1C[C@H](C)[C@@]2(C)C[C@H]1Cc1ccc(O)cc12)c1ccccc1
InChIKey: OQTGVOPTUXMAMC-WPSZSDGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from Sprague-Dawley rat delta opioid receptor by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.52, ALogP 3.97, HBA 3, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccncc3)cc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: AQQDXLPBCNHRIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2 receptor expressed in HEK293 cells
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 470.66, ALogP 4.85, HBA 5, HBD 1, PSA 42.84, QED 0.51
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: MHNXSUUHELFLSP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 receptor expressed in HEK293 cells
Measurement: Ki = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 469.67, ALogP 5.45, HBA 4, HBD 1, PSA 29.95, QED 0.48
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccccc1/C=C/c1ccccc1)C2=O
InChIKey: SQCQOVHHAAFDJI-ADSQIOCHSA-N
Target: Sterol 26-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02318
Assay: Inhibition of CYP27A1 expressed in CHO cells
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 366.46, ALogP 6.08, HBA 2, HBD 0, PSA 26.3, QED 0.41
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc(-c4cc[nH]n4)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZBZMAQIIJNNGCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK1/2 phosphorylation in human WM266.4 cells after 6 hrs
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 450.55, ALogP 5.14, HBA 5, HBD 2, PSA 82.72, QED 0.34
Compound (SMILES): C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NGALQDLKWWSXMK-ULQOMZCQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in COS1 cells by luciferase assay
Measurement: EC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 378.6, ALogP 4.39, HBA 3, HBD 3, PSA 60.69, QED 0.68
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: DJRNAIGSFHOUFL-HXUWFJFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C(F)(F)F
InChIKey: HKLWSBIHHHYTLH-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1cnc2ccccc2c1
InChIKey: CAVWYRPALCSFGD-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.51, ALogP 2.53, HBA 5, HBD 2, PSA 77.57, QED 0.63
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: PONNEUGZCCWTAT-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 414.46, ALogP 2.12, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ncnc3ccn(CCOCCO)c23)cc1Cl
InChIKey: HZMLMSFEXUJVAY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 535.91, ALogP 5.55, HBA 7, HBD 3, PSA 110.53, QED 0.24
Compound (SMILES): COCCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: AAPMNKHOEMXGDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 505.88, ALogP 6.19, HBA 6, HBD 2, PSA 90.3, QED 0.31
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc([N+](=O)[O-])cc1
InChIKey: WXZFAWFIMBPTEP-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 368.43, ALogP 3.91, HBA 5, HBD 0, PSA 72.68, QED 0.44
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc(Cl)cc1
InChIKey: SUYRDAUAEDYGHW-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 357.88, ALogP 4.65, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](OC)O[C@@H]3CO)[C@@H]2O)nn1
InChIKey: SFOUWMVFSNZALF-ACEVIUSNSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human galectin 9 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 505.48, ALogP -4.77, HBA 14, HBD 7, PSA 226.98, QED 0.18
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: NGYZSQNQKKMNLI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 303.41, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCCCC3)n2)c(Cl)c1
InChIKey: CJSWQSHRFRRFMC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 354.31, ALogP 6.24, HBA 4, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCCCC3)n2)c(F)c1
InChIKey: RHWSSVMHPLYFAR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 321.4, ALogP 5.21, HBA 4, HBD 1, PSA 37.28, QED 0.62
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1
InChIKey: MWIASLNTAGRGGA-ZJPWWDJASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]-oxytocin from oxytocin receptor in rat uterus tissue
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 554.78, ALogP 1.52, HBA 7, HBD 2, PSA 129.88, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1ccccc1C(F)(F)F)C2=O
InChIKey: POZWQFDHWOZPRT-UHFFFAOYSA-N
Target: Sterol 26-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02318
Assay: Inhibition of CYP27A1 expressed in CHO cells
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 334.34, ALogP 4.7, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): CCc1ccccc1CC1CCc2cc(OC)ccc2C1=O
InChIKey: KIPPVJIXXVROQE-UHFFFAOYSA-N
Target: Sterol 26-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02318
Assay: Inhibition of CYP27A1 expressed in CHO cells
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 294.39, ALogP 4.25, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): Cc1c[nH]nc1-c1ccc(-c2nc(-c3ccc(OCCN(C)C)cc3)[nH]c2-c2ccncc2)cc1
InChIKey: OZTCFCKRZZWTHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK1/2 phosphorylation in human WM266.4 cells after 6 hrs
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.57, ALogP 5.44, HBA 5, HBD 2, PSA 82.72, QED 0.32
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc(-c4n[nH]cc4C#N)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: SOMCZXLNCDZWNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK1/2 phosphorylation in human WM266.4 cells after 6 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.56, ALogP 5.01, HBA 6, HBD 2, PSA 106.51, QED 0.33
Compound (SMILES): CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O
InChIKey: JFUAWXPBHXKZGA-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 396.38, ALogP 4.61, HBA 3, HBD 3, PSA 69.14, QED 0.55