lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OC1CC(C)(C)NC(C)(C)C1
InChIKey: FDHGENAHJDLTJT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.65, ALogP 4.17, HBA 7, HBD 3, PSA 111.96, QED 0.57
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C(C)=O)CC1
InChIKey: PRXXVYZRLGMRLX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.6, ALogP 3.12, HBA 7, HBD 2, PSA 120.24, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(Cl)c2cc3c(cc21)CCNCC3
InChIKey: KVICYPUXGNRQCI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using PPR substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 360.87, ALogP 3.22, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1cc(Cl)c2cc3c(cc21)CCNCC3
InChIKey: PMMKHGYQMNVMIC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using PPR substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.31, ALogP 3.87, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): CN1CCc2cc3ccn(S(=O)(=O)c4cccc(Cl)c4)c3cc2CC1
InChIKey: AKBRLFXEFQHICT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using PPR substrate
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 374.89, ALogP 3.56, HBA 4, HBD 0, PSA 42.31, QED 0.69
Compound (SMILES): Cn1cc(S(=O)(=O)c2ccccc2)c2cc3c(cc21)CCNCC3
InChIKey: VQWUSTLVSKKFKL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using PPR substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 340.45, ALogP 2.7, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CC2COc3ccccc3O2)CC1
InChIKey: IQDINXFLUAYBCC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human recombinant adrenergic alpha2A receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.42, ALogP 2.66, HBA 5, HBD 0, PSA 34.17, QED 0.85
Compound (SMILES): O=C(NCCN1CCCN(CC2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
InChIKey: RNPCOHCWKNMBRI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human recombinant adrenergic alpha2A receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 488.59, ALogP 3.45, HBA 7, HBD 1, PSA 76.16, QED 0.52
Compound (SMILES): O=C(NCCN1CCN(CC2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
InChIKey: SJTUPIJPFNBFHK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human recombinant adrenergic alpha2A receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 474.56, ALogP 3.06, HBA 7, HBD 1, PSA 76.16, QED 0.54
Compound (SMILES): N#Cc1cccc(Oc2ncccc2C(=O)NCCN2CCCN(CC3COc4ccccc4O3)CC2)c1
InChIKey: YGAFMXXNJBOVBA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human recombinant adrenergic alpha2A receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 513.6, ALogP 3.32, HBA 8, HBD 1, PSA 99.95, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1ccncc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: BRQGGNFXDOXIBW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.85, ALogP 3.37, HBA 3, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccsc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: OYAZNQWKGGEAGZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.89, ALogP 4.04, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): O=C(CNC(=O)C1CCCC1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ZQSUXBCZQKUSDE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.88, ALogP 3.85, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CC(=O)NCC(=O)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: QIIVIPMIUSRDGT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.79, ALogP 2.68, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1ccccc1
InChIKey: ABQNMOMAPSGPLD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.4, ALogP 3.46, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): COc1ccc2cc(-c3cccc(CO)c3)cc(CCNC(C)=O)c2c1
InChIKey: BHDVJMSEODZSTD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 349.43, ALogP 3.69, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): CCC(=O)NCCc1cc(-c2cccc(CO)c2)cc2ccc(OC)cc12
InChIKey: XUNUQRPRCURIQA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 363.46, ALogP 4.08, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): CCCC(=O)NCCc1cc(-c2cccc(CO)c2)cc2ccc(OC)cc12
InChIKey: ABRICCKMWDDVJT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 377.48, ALogP 4.47, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCO
InChIKey: YQABUUDNACVDEO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 373.46, ALogP 1.85, HBA 7, HBD 3, PSA 120.16, QED 0.67
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCCC(C)C4)ncnc32)c(C)c1
InChIKey: CLQVVBPDAXJGBV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.43, ALogP 3.67, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): CC(C)(C)Nc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
InChIKey: IPSCUIDJZTXJJO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human recombinant adrenergic alpha2A receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 467.61, ALogP 2.87, HBA 7, HBD 2, PSA 78.96, QED 0.65
Compound (SMILES): CCCCOc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
InChIKey: OYOGQACTFBHTOD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human recombinant adrenergic alpha2A receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 468.6, ALogP 2.84, HBA 7, HBD 1, PSA 76.16, QED 0.54
Compound (SMILES): CCCCOc1cccc(C(=O)NCCN2CCCN(CC3COc4ccccc4O3)CC2)n1
InChIKey: RVIXAJHMKWFIKC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human recombinant adrenergic alpha2A receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 468.6, ALogP 2.84, HBA 7, HBD 1, PSA 76.16, QED 0.54
Compound (SMILES): O=C(NCCN1CCCN(CC2COc3ccccc3O2)CC1)c1cccnc1
InChIKey: POCXNIFHHUXWMU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human recombinant adrenergic alpha2A receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 396.49, ALogP 1.66, HBA 6, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): Cc1ccccc1C(NC(=O)CNC(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: PFYPNHSILULSMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.43, ALogP 3.77, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): Cc1cccc(C(NC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc2)c1
InChIKey: KHTDXOMKTZIILK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.43, ALogP 3.77, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): Cc1ccc(C(NC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc2)cc1
InChIKey: ARHIKEBQUQQYQG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.43, ALogP 3.77, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1cccc(Cl)c1
InChIKey: GDLSKBDRIIJEHF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.85, ALogP 4.11, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1nccs1
InChIKey: SYBPXZBWAAAJAX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.42, ALogP 2.92, HBA 4, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NCC1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: QLHPJXQAKQNIOE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.93, ALogP 4.62, HBA 3, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NCC1c2ccccc2CCc2ccccc21
InChIKey: WDADGFYGRSIPGG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.47, ALogP 3.6, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NCC1c2ccccc2COc2ccc(F)cc21
InChIKey: CRKSLOZUCXTFQG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.43, ALogP 3.54, HBA 3, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): NC(=O)c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-]
InChIKey: FHFLXKUKCSDMLD-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.21, ALogP 1.56, HBA 5, HBD 1, PSA 113.17, QED 0.39
Compound (SMILES): COc1ccc2cc(-c3cccc(C=O)c3)cc(CCNC(C)=O)c2c1
InChIKey: UPVFDHUOFQXFQX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 347.41, ALogP 4.01, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): COc1ccc2cc(-c3cccc(CBr)c3)cc(CCNC(C)=O)c2c1
InChIKey: RAMUUOBCITZZIE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 412.33, ALogP 5.09, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CCOC(=O)c1sc(NC(C)=O)c(C(=O)OCC)c1C
InChIKey: DSAAXKNXXOMQNQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.35, ALogP 2.37, HBA 6, HBD 1, PSA 81.7, QED 0.84
Compound (SMILES): Cc1cccc(-c2noc3cnc(N[C@@H](C)c4ccccc4)cc23)c1
InChIKey: RMKFZACOOVWLAE-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human Plk3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 5.37, HBA 4, HBD 1, PSA 50.95, QED 0.55
Compound (SMILES): O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc2ccccc2c1
InChIKey: FANYWVRVEKFHBJ-OWVAZHOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.34, ALogP -0.63, HBA 6, HBD 5, PSA 119.25, QED 0.51
Compound (SMILES): c1ccc(Oc2ncccc2COCCN2CCCN(CC3COc4ccccc4O3)CC2)cc1
InChIKey: AFRRMVBYOMNLHN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human recombinant adrenergic alpha2A receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 475.59, ALogP 4.24, HBA 7, HBD 0, PSA 56.29, QED 0.43
Compound (SMILES): c1ccc(Oc2ncccc2-c2noc(CN3CCCN(CC4COc5ccccc5O4)CC3)n2)cc1
InChIKey: YWALOGYVALOLTL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human recombinant adrenergic alpha2A receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 499.57, ALogP 4.27, HBA 9, HBD 0, PSA 85.98, QED 0.37
Compound (SMILES): CN1C(=O)c2ccccc2C(CNC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc21
InChIKey: HKIDSMNVQATMCD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.47, ALogP 3.09, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): N#Cc1cc([N+](=O)[O-])c2sc(C(N)=O)[n+]([O-])c2c1
InChIKey: FKRBAXZAJBBIAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 264.22, ALogP 0.41, HBA 6, HBD 1, PSA 136.96, QED 0.36
Compound (SMILES): COc1ccc2cc(-c3cccc(N)c3)cc(CCNC(C)=O)c2c1
InChIKey: RUYDBTKHRKQOLY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 334.42, ALogP 3.78, HBA 3, HBD 2, PSA 64.35, QED 0.7
Compound (SMILES): C[C@H](Nc1cc2c(-c3ccc4c(c3)OCO4)noc2cn1)c1ccccc1
InChIKey: DAAGOCSHXCDWDY-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human Plk3
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 359.39, ALogP 4.79, HBA 6, HBD 1, PSA 69.41, QED 0.56
Compound (SMILES): C[C@H](Nc1cc2c(-c3cc(Cl)cc(CCC(N)=O)c3)noc2cn1)c1ccccc1
InChIKey: KVJXBCZPOFTDAU-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human Plk3
Measurement: IC50 = 1382 nM (pChEMBL 5.860000133514404)
Descriptors: MW 420.9, ALogP 5.13, HBA 5, HBD 2, PSA 94.04, QED 0.43
Compound (SMILES): O=C1NC(=S)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIKey: OEWLGQKSTDZKFN-WWHASAIZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitor constant was measured against Muscle phosphorylase b in rabbit
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 264.26, ALogP -3.84, HBA 7, HBD 6, PSA 131.28, QED 0.27
Compound (SMILES): O=C(NCCN1CCCN(C[C@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
InChIKey: RNPCOHCWKNMBRI-QHCPKHFHSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human recombinant adrenergic alpha2A receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 488.59, ALogP 3.45, HBA 7, HBD 1, PSA 76.16, QED 0.52
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: FLALJSHQEQFXKG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439, ALogP 4.59, HBA 4, HBD 1, PSA 44.27, QED 0.65
Compound (SMILES): CCOCc1nnc(-c2ccc(OCC)c(C)c2)n1-c1ccc(OC)nc1
InChIKey: CMWAFGVDYAWHSS-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin V1b receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 3.58, HBA 7, HBD 0, PSA 71.29, QED 0.61
Compound (SMILES): CCOc1ccc(-c2nnc(C)n2-c2ccc(OC)nc2)cc1C
InChIKey: PRGZEIMZQNQYBW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 3.35, HBA 6, HBD 0, PSA 62.06, QED 0.72
Compound (SMILES): CCOc1ccc(-c2nnc(COC)n2-c2ccc(OC)nc2)cc1C
InChIKey: HODSROBGYRTOID-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 3.19, HBA 7, HBD 0, PSA 71.29, QED 0.65
Compound (SMILES): CCOc1ccc(-c2nnc(COC)n2-c2ccc(OC)nc2)cc1C(F)(F)F
InChIKey: KWPBSKAFUYISRJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.38, ALogP 3.9, HBA 7, HBD 0, PSA 71.29, QED 0.59
Compound (SMILES): N#Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: FVBQJCJEQPAJFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.99, ALogP 4.16, HBA 5, HBD 1, PSA 68.06, QED 0.65
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: VBYGBDXPFRYDEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 372.47, ALogP 2.59, HBA 5, HBD 1, PSA 70.57, QED 0.9
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIKey: UTARSHGDECSMJT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.98, ALogP 4.28, HBA 4, HBD 1, PSA 44.27, QED 0.68
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)CC1
InChIKey: QKEUCDCLCOAHSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.55, ALogP 4.08, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(F)ccc43)CC2)CC1
InChIKey: NEAXZQHSZHLDPB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.55, ALogP 4.08, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)CC1
InChIKey: IVSZXUDAZZHELN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.55, ALogP 4.08, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): O=c1[nH]c2c(F)cccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: YCXFJNGLJADSBQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.52, ALogP 4.79, HBA 4, HBD 1, PSA 44.27, QED 0.55
Compound (SMILES): CCOc1ccc(-c2nnc(COC)n2-c2ccc(OC)nc2)cc1Cl
InChIKey: ATFKUEIQKWUBJO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.83, ALogP 3.54, HBA 7, HBD 0, PSA 71.29, QED 0.63
Compound (SMILES): CCOc1ccc(-c2nnc(Cn3nccn3)n2-c2ccc(OC)nc2)cc1C
InChIKey: FMJAMEXUMLPVCZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 391.44, ALogP 2.68, HBA 9, HBD 0, PSA 92.77, QED 0.48
Compound (SMILES): CCOc1ccc(-c2nnc(COCCOC)n2-c2ccc(OC)nc2)cc1C
InChIKey: WPIWHSNSOLUJGS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 398.46, ALogP 3.21, HBA 8, HBD 0, PSA 80.52, QED 0.49
Compound (SMILES): O=c1cc(Cc2ccccc2)[nH]c2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn12
InChIKey: FJMBSAKPYYSFQQ-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS3
Assay: Inhibition of Mycobacterium tuberculosis cloned 1-deoxy-D-xylulose-5-phosphate synthase expressed in Escherichia coli
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.79, ALogP 4.95, HBA 3, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): O=c1[nH]c2cc(F)ccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: BVXXXRLWEYNAGE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.52, ALogP 4.79, HBA 4, HBD 1, PSA 44.27, QED 0.55
Compound (SMILES): O=c1[nH]c2ccc(F)cc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: VGVQNTNYOVKGPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.52, ALogP 4.79, HBA 4, HBD 1, PSA 44.27, QED 0.55
Compound (SMILES): COc1ccc2c(CC(=O)Nc3cccc(S(N)(=O)=O)c3)cc(=O)oc2c1
InChIKey: OWQJSCXFFPCNIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 catalytic domain preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 388.4, ALogP 1.63, HBA 6, HBD 2, PSA 128.7, QED 0.64
Compound (SMILES): O=c1ccc(-n2ccnc2)nn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: AQFHIZYLJBPOKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserine from 5HT2A receptor
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 446.48, ALogP 3.05, HBA 7, HBD 0, PSA 59.19, QED 0.52
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1Oc1ccc([S+](C)[O-])cc1
InChIKey: JOQTYFCRRMFQJX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 1.93, HBA 5, HBD 1, PSA 95.69, QED 0.79
Compound (SMILES): COc1ccc(-c2c(C)nn3c(=O)cc(-c4ccccc4)[nH]c23)cc1
InChIKey: DJBYOAASOJYAIY-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 3.67, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccccc3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: PXKZSZOETXKDIU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 335.79, ALogP 4.32, HBA 3, HBD 1, PSA 50.16, QED 0.59
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: Ki > 1940 nM (pChEMBL 5.711999893188477)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1ccc2c(CC(=O)Nc3cc(C(F)(F)F)c(S(N)(=O)=O)cc3S(N)(=O)=O)cc(=O)oc2c1
InChIKey: NFLMNEBPJVSVBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 catalytic domain preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 535.48, ALogP 1.3, HBA 8, HBD 3, PSA 188.86, QED 0.39
Compound (SMILES): O=c1ccc(-n2ccc3ccccc32)nn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: MKHSUBPUHSIMQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserine from 5HT2A receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 495.55, ALogP 4.81, HBA 6, HBD 0, PSA 46.3, QED 0.35
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cs2)nc1
InChIKey: RYCUBTFYRLAMFA-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Displacement of [125I]apamin from Kca2.2 channel expressed in HEK293 cells
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(-c2csc(Nc3cccnc3)n2)nc1
InChIKey: FZCUWQXYKMJMIR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CNS(=O)(=O)c1ccc(Oc2ccc([S+](C)[O-])cc2)c(CN(C)C)c1
InChIKey: ROTSFLNCGRVNJJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 382.51, ALogP 2.19, HBA 5, HBD 1, PSA 81.7, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(C)c(-c4ccc(F)cc4)c3[nH]2)cc1
InChIKey: GNPOOWLKRVOXNU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 349.37, ALogP 3.81, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): CC1=C(SCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: YQPMAEULEMJCMG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 276.31, ALogP 2.55, HBA 4, HBD 1, PSA 71.44, QED 0.91
Compound (SMILES): CCOc1ccccc1O[C@@H](c1ccc(I)cc1)[C@@H]1CNCCO1
InChIKey: RVASAZVCHKJYMY-OALUTQOASA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NAT in Sprague-Dawley rat brain after 4 hrs by liquid scintillation analysis
Measurement: Ki = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 439.29, ALogP 3.8, HBA 4, HBD 1, PSA 39.72, QED 0.7
Compound (SMILES): c1ccc(Nc2nc(-c3cccnc3)cs2)nc1
InChIKey: YVFMRJIXHKPNTN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3ccncc3)cs2)nc1
InChIKey: IBMVKBJATBMJLP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: VZHGZKUEVAANEJ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 > 10190 nM (pChEMBL 4.992000102996826)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1cc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)ccc1[S+](C)[O-]
InChIKey: GUEUKMXCMIUBEX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.51, ALogP 2.23, HBA 5, HBD 1, PSA 95.69, QED 0.77
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1ccccc1
InChIKey: DBWKEBCQXCVXLS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.58, ALogP 6.57, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: OOKIJVLUCWYHJJ-RSUWNVLCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 545.72, ALogP 1.49, HBA 10, HBD 3, PSA 131.62, QED 0.25
Compound (SMILES): CONC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XBEYTDKCEMOOOY-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 560.74, ALogP 0.99, HBA 10, HBD 4, PSA 143.65, QED 0.2
Compound (SMILES): COc1ccc(OC)c(CNc2nc(Cl)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)c1
InChIKey: YQPCMZCRQXUVAU-GHVWTTSJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 431.88, ALogP 2.02, HBA 9, HBD 3, PSA 114.55, QED 0.51
Compound (SMILES): COc1ccc(O)c(CNc2nc(Cl)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)c1
InChIKey: DVJBTFRGRNLCBG-WUFOEMFESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4.06 nM (pChEMBL 8.390000343322754)
Descriptors: MW 417.85, ALogP 1.72, HBA 9, HBD 4, PSA 125.55, QED 0.46
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@H]3C[C@@H]3c3ccccc3)nc(Cl)nc21
InChIKey: ZGLFUGCOCLZCQG-XWAOVWAASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 397.87, ALogP 2.36, HBA 7, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: GSPXPSPDVBRJRV-JHOKLZQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 497.72, ALogP 2.61, HBA 7, HBD 3, PSA 96.09, QED 0.38
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: JDKVLAUQQJFNTK-JHOKLZQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 406.27, ALogP 2.66, HBA 7, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
InChIKey: JUPXOEIJARYGJE-JHOKLZQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.72, ALogP 2.77, HBA 7, HBD 3, PSA 96.09, QED 0.53
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc4ccccc34)nc(Cl)nc21
InChIKey: BOTLKWAQAFJQRW-KFXXHRTLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 421.89, ALogP 3.16, HBA 7, HBD 3, PSA 96.09, QED 0.44
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)Nc1ccccc1C(=O)O
InChIKey: HADIJBYYRMCRPA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 335.36, ALogP 3.81, HBA 3, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C
InChIKey: CTNFTPUIYFUXBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPARdelta (unknown origin) by competitive TR-FRET assay
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 340.42, ALogP 4.39, HBA 3, HBD 2, PSA 66.76, QED 0.73
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4cccnc34)ccc2Cl)c1
InChIKey: YHKPRNMRRSYRRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT polymerase Y181C mutant by SPA
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 411.25, ALogP 5.51, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ccncc34)ccc2Cl)c1
InChIKey: KKDFGWKNYMTGFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT polymerase Y181C mutant by SPA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 411.25, ALogP 5.51, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4cnccc34)ccc2Cl)c1
InChIKey: BUECGHMIFPUORL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT polymerase Y181C mutant by SPA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 411.25, ALogP 5.51, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)c1
InChIKey: SVMHTBVIPYVDIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT polymerase K103N mutant by SPA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 411.25, ALogP 5.51, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccccc2)cc1O
InChIKey: YPGQBVBJFQCVKA-ORSZPIRQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to GST-tagged human PPARalpha by TR-FRET analysis
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 348.49, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4nc(N)ccc34)ccc2Cl)c1
InChIKey: KXDIHAQCVNNLIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT polymerase K103N mutant by SPA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 426.26, ALogP 5.09, HBA 6, HBD 2, PSA 109.84, QED 0.46
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccsc1)OCC(=O)N2
InChIKey: OPPYDCXBDREGJT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor by Gal4-DNA binding domain-hormone receptor LBD one-hybrid assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.44, ALogP 3.86, HBA 5, HBD 1, PSA 67.05, QED 0.75
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccco1)OCC(=O)N2
InChIKey: WZKWYTSJJZVJLU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor by Gal4-DNA binding domain-hormone receptor LBD one-hybrid assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 347.37, ALogP 3.39, HBA 5, HBD 1, PSA 80.19, QED 0.77
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1cccs1)(c1cccs1)OCC(=O)N2
InChIKey: LHEMFJILFRTVQP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor by Gal4-DNA binding domain-hormone receptor LBD one-hybrid assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 4.95, HBA 6, HBD 1, PSA 67.05, QED 0.5
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1ccco1)(c1ccco1)OCC(=O)N2
InChIKey: IBAKVWWTMBODDP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor by Gal4-DNA binding domain-hormone receptor LBD one-hybrid assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.41, ALogP 4.01, HBA 6, HBD 1, PSA 93.33, QED 0.56
Compound (SMILES): O=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12
InChIKey: FEGRQUWSKADGSP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.78, ALogP 5.29, HBA 6, HBD 2, PSA 92.94, QED 0.45
Compound (SMILES): O=C(O)c1ccc(COc2ccc3ccccc3c2/C=N/c2ccc(N3CCOCC3)cc2)cc1
InChIKey: IGNYDFRVGJRZJE-NDZAJKAJSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARdelta ligand binding domain by FRET assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 466.54, ALogP 5.7, HBA 5, HBD 1, PSA 71.36, QED 0.35
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UTXLSPLKQGPIPL-WXYSSXJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membrane by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1209.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: VUSRUVIDWSRKBU-POSUKJBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membrane by liquid scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1073.33
Compound (SMILES): Cc1nnc(-c2ccc3[nH]c([C@H]4CC[C@@]5(CC4)OC(=O)c4ccccc45)nc3c2)o1
InChIKey: PZBREWORDFEWJT-RJSOSXLCSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibition of NPYY2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 4.64, HBA 6, HBD 1, PSA 93.9, QED 0.49
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12
InChIKey: VWJYWGYJIDQUEG-DKDOXNMLSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 50 mins by microplate reader analysis
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 362.42, ALogP 1.98, HBA 6, HBD 2, PSA 93.06, QED 0.45
Compound (SMILES): Cc1nc(-c2ccc3[nH]c([C@H]4CC[C@@]5(CC4)OC(=O)c4ccccc45)nc3c2)no1
InChIKey: MCZKHQJCBIKESW-RJSOSXLCSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibition of NPYY2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 4.64, HBA 6, HBD 1, PSA 93.9, QED 0.49