lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCCn1cc(S(=O)(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: FNVLESVOMIISIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells in cAMP assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 364.47, ALogP 3.85, HBA 4, HBD 1, PSA 51.1, QED 0.59
Compound (SMILES): Cc1cncc(-c2cc(F)cc(-n3nnc(-c4ccccn4)n3)c2)c1
InChIKey: PFEXRDMVVJDMTJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 332.34, ALogP 3.23, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cnccn3)cc2)[C@H]1C(=O)NO
InChIKey: GVLVYQFIEXXQOS-FUHWJXTLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha release in LPS treated whole blood
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 422.46, ALogP 0.47, HBA 8, HBD 3, PSA 141.95, QED 0.45
Compound (SMILES): Cc1c(/C=C2\C(=O)NN=C2c2cnccn2)[nH]c2ccccc12
InChIKey: BVXORFMGHHUQAM-WQLSENKSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2(KDR) without DTT (dithiothreitol)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 303.32, ALogP 2.18, HBA 4, HBD 2, PSA 83.03, QED 0.71
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIKey: DGLAILDSPYOZLT-GDLZYMKVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase activity in human whole blood assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 533.07, ALogP 4.64, HBA 5, HBD 2, PSA 82.27, QED 0.24
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCC[C@H](C(F)(F)F)N2)cc(C)c1C
InChIKey: NPDSNURRYXESEZ-NBGIEHNGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells expressing GnRH receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 614.07, ALogP 7.07, HBA 7, HBD 3, PSA 109.26, QED 0.2
Compound (SMILES): Cc1ccc(-c2cc(F)cc(-n3nnc(-c4ccccn4)n3)c2)cc1
InChIKey: YWQAVBIVXGNXCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 331.35, ALogP 3.84, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@@H]2CCCCN2)cc(C)c1C
InChIKey: BEDCPQWYYPUQGP-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells expressing GnRH receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 552.1, ALogP 6.2, HBA 8, HBD 3, PSA 109.26, QED 0.25
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCC[C@H](C(F)(F)F)N2C)cc(C)c1C
InChIKey: ZUTIZSMLCDYNNR-HFZDXXHNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells expressing GnRH receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 628.09, ALogP 7.41, HBA 7, HBD 2, PSA 100.47, QED 0.22
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: DAINDKBEXIHNNO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like 1 expressed in HEK293 cells 
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 510.6, ALogP 5.45, HBA 3, HBD 1, PSA 43.78, QED 0.46
Compound (SMILES): C1=C(c2ccc3ccccc3c2)CC2CCC1N2CCOc1cccc2[nH]ccc12
InChIKey: PCDLJMILCANOLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1A receptor expressed in CHO cells was determined using [3H]8-OH-DPAT radioligand
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 394.52, ALogP 6.02, HBA 2, HBD 1, PSA 28.26, QED 0.45
Compound (SMILES): N#Cc1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: NNUSSUPIQZLYJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 266.24, ALogP 1.74, HBA 6, HBD 0, PSA 80.28, QED 0.71
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)C(Cc2cccnc2)C[C@@H]1Cc1ccccc1
InChIKey: KONRRMAJECBXQJ-WPYONNAYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 603.76, ALogP 4.47, HBA 5, HBD 3, PSA 102.76, QED 0.22
Compound (SMILES): Fc1cc(Oc2cccnc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: IQSMPFFGKFZZMI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 334.31, ALogP 3.05, HBA 7, HBD 0, PSA 78.61, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(F)cc(-n3nnc(-c4ccccn4)n3)c2)cn1
InChIKey: OTZBMMKXZRXZSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 332.34, ALogP 3.23, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): Fc1cc(-n2nnc(-c3ccccn3)n2)cc(-n2ccc3ccncc32)c1
InChIKey: GQWRVXBZTABPHJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 357.35, ALogP 3.2, HBA 7, HBD 0, PSA 74.31, QED 0.5
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCCN2)cc(C)c1C
InChIKey: HOLPQAAWTOLBOD-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells expressing GnRH receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 532.04, ALogP 5.75, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): Nc1cccnc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: ZAMGRYSFRZEMOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 333.33, ALogP 2.51, HBA 7, HBD 1, PSA 95.4, QED 0.62
Compound (SMILES): N#Cc1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: OGIBYDWBTRKAOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 248.25, ALogP 1.6, HBA 6, HBD 0, PSA 80.28, QED 0.69
Compound (SMILES): Nc1ccccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: ULFHBMQFSGPZSK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 332.34, ALogP 3.11, HBA 6, HBD 1, PSA 82.51, QED 0.58
Compound (SMILES): Fc1cc(-c2ccccn2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: OIKKTQWLFJQNKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 318.31, ALogP 2.93, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2S/C1=C\c1c[nH]c2cc(OCCN3CCOCC3)ccc12
InChIKey: IVDKPGBCQGWDMO-XKZIYDEJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2(KDR) without DTT (dithiothreitol)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 421.52, ALogP 3.96, HBA 5, HBD 2, PSA 66.59, QED 0.61
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIKey: MBQMCWRJVSGZMF-WJOKGBTCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase activity in human whole blood assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 561.13, ALogP 5.42, HBA 5, HBD 2, PSA 82.27, QED 0.14
Compound (SMILES): Cc1ccncc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: WRAPSMPKRYXPSW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 332.34, ALogP 3.23, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCCC2COCCN2)cc(C)c1C
InChIKey: XPTSNEGNQIBUPL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells expressing GnRH receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 554.07, ALogP 5.05, HBA 9, HBD 3, PSA 118.49, QED 0.29
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: LTVIJEFEZVFIST-AZUAARDMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 using 5-FAM-TPGPLGL[Dap- (DNP)]ARRK(5-TAMRA)-amide as substrate after 45 mins
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 472.92, ALogP 2.47, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCCC2CCCC2)cc(C)c1C
InChIKey: ASVLYALZPZGNFP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells expressing GnRH receptor
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 537.09, ALogP 7.25, HBA 7, HBD 2, PSA 97.23, QED 0.26
Compound (SMILES): N#Cc1cccc(-n2nnc(-c3ncc[nH]3)n2)c1
InChIKey: KXQFUEZAUJWMKS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 237.23, ALogP 0.92, HBA 6, HBD 1, PSA 96.07, QED 0.71
Compound (SMILES): N#Cc1cccc(-c2cc(F)cc(-n3nnc(-c4ccccn4)n3)c2)c1
InChIKey: YVJZNOHNGOFLHT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 342.34, ALogP 3.4, HBA 6, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): O=C1NN=C(c2cnccn2)/C1=C/c1[nH]c2ccccc2c1-c1ccccc1
InChIKey: PCOZNIRSQUKGAF-VBKFSLOCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2(KDR) without DTT (dithiothreitol)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.4, ALogP 3.54, HBA 4, HBD 2, PSA 83.03, QED 0.54
Compound (SMILES): CCN(CC)CCc1c(C)[nH]c(/C=C2\C(=O)NN=C2c2cnccn2)c1C
InChIKey: DBHHGWWEFJEXFX-WJDWOHSUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2(KDR) without DTT (dithiothreitol)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 366.47, ALogP 2.22, HBA 5, HBD 2, PSA 86.27, QED 0.74
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: RKEGNNLTPLWIIC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase activity in human whole blood assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 548.63, ALogP 4.65, HBA 5, HBD 2, PSA 82.27, QED 0.17
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIKey: LWOMEPYLSGEMDX-SSEXGKCCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase activity in human whole blood assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 547.1, ALogP 5.03, HBA 5, HBD 2, PSA 82.27, QED 0.16
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCCC2OCCO2)cc(C)c1C
InChIKey: YHJHKRDSRZWAOT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells expressing GnRH receptor
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 541.03, ALogP 5.43, HBA 9, HBD 2, PSA 115.69, QED 0.32
Compound (SMILES): Cc1ccccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: XESADNWQZMVYOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 331.35, ALogP 3.84, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCCC2CC3CCN2CC3)cc(C)c1C
InChIKey: ICAVEIBLQFGHKG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells expressing GnRH receptor
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 578.14, ALogP 6.54, HBA 8, HBD 2, PSA 100.47, QED 0.26
Compound (SMILES): Fc1cc(-c2ccncc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: YBZAHQMKDFUBLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 318.31, ALogP 2.93, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): Fc1cc(-c2ccccc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: QHXGANMBRYMDOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 317.33, ALogP 3.53, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): NCCn1cc(S(=O)(=O)c2ccccc2)c2ccccc21
InChIKey: AIHYRVVMMSIZRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 300.38, ALogP 2.43, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): N#Cc1ccccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: WXNPZGFGASAXOU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 342.34, ALogP 3.4, HBA 6, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(-n2nnc(-c3ncc[nH]3)n2)c1
InChIKey: OTDATWKPOXSHJP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 255.22, ALogP 1.06, HBA 6, HBD 1, PSA 96.07, QED 0.74
Compound (SMILES): O=C1Nc2ccccc2S/C1=C\c1c[nH]c2c(C(=O)N3CCC(N4CCCCC4)CC3)cccc12
InChIKey: GOYBJLBEWHUBLY-UQQQWYQISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2(KDR) without DTT (dithiothreitol)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 486.64, ALogP 5.34, HBA 4, HBD 2, PSA 68.44, QED 0.49
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2ccccc21
InChIKey: JRCURRGCAIWUMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 328.44, ALogP 3.04, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: NDNBZMHADGKSLT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase activity in human whole blood assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 534.61, ALogP 4.26, HBA 5, HBD 2, PSA 82.27, QED 0.24
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCCC2CCCO2)cc(C)c1C
InChIKey: YWHAKGCRCVPYKM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells expressing GnRH receptor
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 533.03, ALogP 6.18, HBA 7, HBD 2, PSA 106.46, QED 0.29
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIKey: YKSKLZDPBLSMIO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase activity in human whole blood assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 557.09, ALogP 5.32, HBA 5, HBD 2, PSA 91.92, QED 0.24
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@H]2CCO2)cc(C)c1C
InChIKey: VVFSALIHFWRQNS-QGZVFWFLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells expressing GnRH receptor
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 525.03, ALogP 5.85, HBA 8, HBD 2, PSA 106.46, QED 0.31
Compound (SMILES): NCCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: GSOZASAZEKGFMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in HeLa cells assessed as cAMP production
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 300.38, ALogP 2.38, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): CCCC(CCC)C(=O)NO
InChIKey: ROJGIRXXBBBMPL-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 159.23, ALogP 1.71, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): CCN(CC)CCc1c(C)[nH]c(/C=C2\C(=O)NN=C2C2CC2)c1C
InChIKey: WDHJAHXBAARWKL-WJDWOHSUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2(KDR) without DTT (dithiothreitol)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.46, ALogP 2.8, HBA 3, HBD 2, PSA 60.49, QED 0.76
Compound (SMILES): Fc1cc(-c2cccnc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: XBKXUTXPFVUGDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 318.31, ALogP 2.93, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): Cc1cnccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: CAQPANKBXGEHAO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 332.34, ALogP 3.23, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccc(F)c2)c2ccccc21
InChIKey: JOERYDWTJHBWAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 346.43, ALogP 3.17, HBA 4, HBD 0, PSA 42.31, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: CMKXGOWNAITJDS-ILYJJVFUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration required for inhibition of HIV-1 integrase mediated strand transfer
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 1710.07
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)CC)C(N)=O
InChIKey: RREYDYGUWXWOGL-DVHRXLTOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration required for inhibition of HIV-1 integrase mediated strand transfer
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 3687.51
Compound (SMILES): CC[C@H](C)[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCCCCC(NC(=O)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CC(C)C)NC(=O)[C@H](N)[C@@H](C)CC)C(N)=O
InChIKey: RREYDYGUWXWOGL-MALPPBRKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration required for inhibition of HIV-1 integrase mediated strand transfer
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 3687.51
Compound (SMILES): c1ccc(-c2nnn(-c3cccc(Oc4cccnc4)c3)n2)nc1
InChIKey: SXOLJLOTQLZXOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 316.32, ALogP 2.91, HBA 7, HBD 0, PSA 78.61, QED 0.58
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@H]2CCC(=O)N2)cc(C)c1C
InChIKey: XPSOGWHSLSTLJK-QGZVFWFLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells expressing GnRH receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 552.06, ALogP 5.34, HBA 8, HBD 3, PSA 126.33, QED 0.28
Compound (SMILES): Cc1ncccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: BGQCNQAFGUICMQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 332.34, ALogP 3.23, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: GRAFEEBFOIOLGS-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 554.16, ALogP 3.46, HBA 6, HBD 3, PSA 90.7, QED 0.3
Compound (SMILES): Cc1cccnc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: HKMADWWVHXTYHL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 332.34, ALogP 3.23, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: HMRNJHOQCVYXOS-SLDJZXPVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration required for inhibition of HIV-1 integrase mediated strand transfer
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1788.18
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: BCUSHUCVUGCCGU-YCBNYLJOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration required for inhibition of HIV-1 integrase mediated strand transfer
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1835.2
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccncc3)cc2)[C@H]1C(=O)NO
InChIKey: DOOZILOLHOKUGO-PKOBYXMFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha release in LPS treated whole blood
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.48, ALogP 1.07, HBA 7, HBD 3, PSA 129.06, QED 0.47
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIKey: WLCVFIFUKJWBRL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase activity in human whole blood assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 571.12, ALogP 5.71, HBA 5, HBD 2, PSA 91.92, QED 0.16
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIKey: GUUFVYCRQBZPLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase activity in human whole blood assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 585.15, ALogP 6.1, HBA 5, HBD 2, PSA 91.92, QED 0.14
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@H]2CC(=O)N2)cc(C)c1C
InChIKey: FJWHUGCBAPHOSB-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells expressing GnRH receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 538.03, ALogP 4.95, HBA 8, HBD 3, PSA 126.33, QED 0.28
Compound (SMILES): c1ccc(Oc2cccc(-n3nnc(-c4ccccn4)n3)c2)cc1
InChIKey: XIULEDQKPVUSNS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 315.34, ALogP 3.52, HBA 6, HBD 0, PSA 65.72, QED 0.58
Compound (SMILES): c1ccc(Oc2cccc(-n3nnc(-c4ccccn4)n3)c2)nc1
InChIKey: MLNOVGHRIBQQSW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.32, ALogP 2.91, HBA 7, HBD 0, PSA 78.61, QED 0.58
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2ccccc2OC(F)(F)F)c2ccccc21
InChIKey: JIRADRSBOPYPKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells in cAMP assay
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.43, ALogP 3.93, HBA 5, HBD 0, PSA 51.54, QED 0.62
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: NEDCXGJXFFJREP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells in cAMP assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 378.5, ALogP 4.19, HBA 4, HBD 0, PSA 42.31, QED 0.52
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3F)cc2)[C@H]1C(=O)NO
InChIKey: XMQNILGYVCROEB-AZUAARDMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha release in LPS treated whole blood
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 472.92, ALogP 2.47, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): COc1cccc2c(S(=O)(=O)c3ccccc3)cn(CCN(C)C)c12
InChIKey: DRARBNUNJCIZLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells in cAMP assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.46, ALogP 3.04, HBA 5, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@H]2CCC(=O)N2C)cc(C)c1C
InChIKey: HCSTZSWLTJALRX-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells expressing GnRH receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 566.08, ALogP 5.68, HBA 8, HBD 2, PSA 117.54, QED 0.3
Compound (SMILES): c1ccc(-c2nnn(-c3ccc(Oc4cccnc4)cc3)n2)nc1
InChIKey: NWMNEKFPSYTSOT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.32, ALogP 2.91, HBA 7, HBD 0, PSA 78.61, QED 0.58
Compound (SMILES): NCCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: SPKUFMODEUMWTR-HHHXNRCGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human melanocortin 1 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 568.19, ALogP 3.85, HBA 6, HBD 3, PSA 90.7, QED 0.27
Compound (SMILES): CC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: RVPDXKXWYPPTAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 254.31, ALogP -0.06, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1ccc(Cl)cc1)C2
InChIKey: BJLRENUWWOPZIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 350.83, ALogP 1.88, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CCCCCCCCCC1NC(CO)C(O)C(O)C1O
InChIKey: PMSTUSHNMMAWCI-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal maltase using disaccharide
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.42, ALogP 0.54, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2CCC1O2
InChIKey: JHRMJWNPQRPXKB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to human serotonin transporter (hSERT)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 294.35, ALogP 3.72, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/C(O)C(O)c3ccc([N+](=O)[O-])cc3)cc2)s1
InChIKey: IBIQLEWQPHHHEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 575.63, ALogP 0.64, HBA 12, HBD 6, PSA 240.1, QED 0.07
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/CCCN3CCN(CCC/N=C(\S)Nc4ccc(S(=O)(=O)Nc5nnc(S(N)(=O)=O)s5)cc4)CC3)cc2)s1
InChIKey: OCNLOXNOURUUDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 955.24, ALogP 0.78, HBA 18, HBD 8, PSA 319.48, QED 0.03
Compound (SMILES): CC(C)C[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: ZVBDDGSZXMMTTJ-MRXNPFEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.96, ALogP 3.55, HBA 5, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): COCCOC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
InChIKey: MLNSGAWUUMWNBW-MRXNPFEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.99, ALogP 2.47, HBA 7, HBD 2, PSA 106.2, QED 0.49
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2c(O)c3ccc(NC(=O)CCN(C)C)cc3nc2c1
InChIKey: WTOJGOJPEGRUJT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 423.52, ALogP 2.87, HBA 6, HBD 3, PSA 97.8, QED 0.48
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(O)c3cc(NC(=O)CCN4CCCCC4)ccc3nc2c1
InChIKey: OCDUGFBJFFEFBO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.65, ALogP 4.72, HBA 6, HBD 3, PSA 97.8, QED 0.38
Compound (SMILES): Cc1ccc(OC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1
InChIKey: QYMMDDHJIJSMCJ-UHFFFAOYSA-N
Target: Acidic phospholipase A2 EC-I (SINGLE PROTEIN), Echis carinatus
UniProt: Q7T3S7
Assay: In vitro inhibitory concentration against phospholipase A2 of Echis carinatus venom
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 316.36, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): COC(=O)C1=C(c2ccc(I)cc2)CC2CCC1O2
InChIKey: SIVVTQXNEALXFA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to human serotonin transporter (hSERT)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 370.19, ALogP 3.17, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): O=C(CCN1CCC(O)CC1)Nc1ccc2nc3ccc(NC(=O)CCN4CCC(O)CC4)cc3c(O)c2c1
InChIKey: BKMWOFREENGXSB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 535.65, ALogP 2.66, HBA 8, HBD 5, PSA 138.26, QED 0.28
Compound (SMILES): CCCC1NC(CO)C(O)C(O)C1O
InChIKey: WUPMYSMCQJMDRE-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal maltase using disaccharide
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 205.25, ALogP -1.8, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): CC(=O)NC1CCc2cc(S(N)(=O)=O)ccc21
InChIKey: RUUYVLNZHGCPRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 254.31, ALogP 0.46, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/Nc3c(F)c(F)c(F)c(F)c3F)cc2)s1
InChIKey: XTLIGSXCHIJPDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 575.55, ALogP 2.41, HBA 9, HBD 5, PSA 168.53, QED 0.05
Compound (SMILES): CCCCCCC1NC(CO)C(O)C(O)C1O
InChIKey: CNCWFVJLRHKDJX-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal maltase using disaccharide
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 247.33, ALogP -0.63, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): O=C(N[C@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)c1ccccc1)c1ccc(Cl)s1
InChIKey: MVQLNLQIJAXVKK-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.95, ALogP 3.87, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): Cn1c(-c2cccs2)nc(C(=O)O)c(O)c1=O
InChIKey: CWHZCSASLVDDDM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving manganese chelation
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 252.25, ALogP 0.91, HBA 6, HBD 2, PSA 92.42, QED 0.83
Compound (SMILES): CCCOC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
InChIKey: KXJBNDZPWRDBCM-MRXNPFEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.99, ALogP 3.24, HBA 6, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCCCC4)cc3nc2c1
InChIKey: SIFRIGLNJULFCF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 503.65, ALogP 4.72, HBA 6, HBD 3, PSA 97.8, QED 0.38
Compound (SMILES): CC(C)O/N=C/[C@@H]1CCCN1C
InChIKey: WXNQQIBQWFDHNB-HZAKCSEPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125 I]-alpha Bungarotoxin binding to alpha 7 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): CC(C)O/N=C/[C@H]1CCCN1C
InChIKey: WXNQQIBQWFDHNB-YIXGCBLDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125 I]-alpha Bungarotoxin binding to alpha 7 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc2c(O)c3cc(NC(=O)CCN(CC)CC)ccc3nc2c1
InChIKey: GIFUWDZAJFVYDK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 479.63, ALogP 4.43, HBA 6, HBD 3, PSA 97.8, QED 0.33
Compound (SMILES): CCCN1CC(O)C(O)C(O)C1CO
InChIKey: DUKKBXHYYSHSAI-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal maltase using disaccharide
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 205.25, ALogP -1.84, HBA 5, HBD 4, PSA 84.16, QED 0.43
Compound (SMILES): CCCCCCN1CC(O)C(O)C(O)C1CO
InChIKey: KRNOSIJCJVCXKU-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal maltase using disaccharide
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 247.33, ALogP -0.67, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCCCCN1CC(O)C(O)C(O)C1CO
InChIKey: VGSQNAQYXKTCLP-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal maltase using disaccharide
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 275.39, ALogP 0.11, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CC1CCCCN1CCC(=O)Nc1ccc2nc3ccc(NC(=O)CCN4CCCCC4C)cc3c(O)c2c1
InChIKey: AUEWEHMRNGTAAA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 531.7, ALogP 5.5, HBA 6, HBD 3, PSA 97.8, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCC2
InChIKey: XVQJTFMKKZBBSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 197.26, ALogP 0.82, HBA 2, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)N2CCCCC2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: JEQAFPBGTZWZSQ-UHFFFAOYSA-N
Target: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 4.61, HBA 5, HBD 2, PSA 83.04, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(C)CC2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: VYFIDSAYCONWQP-UHFFFAOYSA-N
Target: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.49, ALogP 3.37, HBA 6, HBD 2, PSA 86.28, QED 0.69
Compound (SMILES): CC(C)C[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(-n2ccncc2=O)cc1
InChIKey: HMIFPBWBFGURQV-MRXNPFEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.94, ALogP 3.73, HBA 6, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/c3ccccc3F)cc2)s1
InChIKey: ULKYBVFYFLCZOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 488.57, ALogP 2.15, HBA 8, HBD 4, PSA 156.5, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CN2C(=O)CCC2=O)CC1
InChIKey: LPHGHPDNMQWAKP-SNAWJCMRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace the radioligand [3H]-OH-DPAT from binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 343.43, ALogP 1.52, HBA 5, HBD 0, PSA 53.09, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(N3CCCC3)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YCCAMNPZGLARRQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory concentration required to inhibit Abl tyrosine kinase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 465.56, ALogP 5.83, HBA 6, HBD 3, PSA 95.07, QED 0.33