lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CC(Oc2ccc(Cl)cc2)C1
InChIKey: BRCOAUXQCKALMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 392.91, ALogP 2.48, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CC[C@@H](Oc2ccccc2Cl)C1
InChIKey: ZKXGFMNPUCAFKG-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.94, ALogP 2.87, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): COc1cc(S(=O)(=O)N(C)Cc2ccccc2)c(OC)c2c1CCNCC2
InChIKey: QQMIIWZERKKDBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor by cell-based system
Measurement: EC50 > 9940 nM (pChEMBL 5.002999782562256)
Descriptors: MW 390.51, ALogP 2.21, HBA 5, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CNc1nc2sc(-c3ccccc3)nc2c2c1ncn2C
InChIKey: RINVSNFRQRWTCD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 295.37, ALogP 3.29, HBA 6, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc2ccccc2c1
InChIKey: YJQWRAAPDSTDOW-KRWDZBQOSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 507.43, ALogP 4.7, HBA 4, HBD 2, PSA 70.13, QED 0.41
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIKey: KDXXOETZZWRJCY-ORYQWCPZSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 436.53, ALogP 3.41, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2ccccn2c(=O)c1O
InChIKey: HVDXDXDGCBTPSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 313.29, ALogP 1.47, HBA 5, HBD 2, PSA 83.7, QED 0.77
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CCNCC2
InChIKey: OWSWTLJIHVKKIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor by cell-based system
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 268.38, ALogP 1.06, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCNCC2
InChIKey: VHZRORPQUNCOCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor by cell-based system
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 302.4, ALogP 2.18, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): O=S(=O)(Nc1ccccc1F)c1ccc2c(c1)CCNCC2
InChIKey: QHWXSLUJCJOQFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor by cell-based system
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 320.39, ALogP 2.31, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCNCC2
InChIKey: JHQGAWPRLWOPNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 330.45, ALogP 2.2, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CN(CC1CC1)S(=O)(=O)c1ccc2c(c1)CCNCC2
InChIKey: JIGCYFYZHGDACW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor by cell-based system
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 294.42, ALogP 1.41, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCCC1
InChIKey: URSLJZKJDROPKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 280.39, ALogP 1.16, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCCCC1
InChIKey: KLHRBZTXYTYYAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor by cell-based system
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 294.42, ALogP 1.55, HBA 3, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCOCC1
InChIKey: JBRSFEIYDIXRQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 296.39, ALogP 0.4, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CN(CC1COc2ccccc21)S(=O)(=O)c1ccc2c(c1)CCNCC2
InChIKey: OPBJBLKJIWYZGA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 372.49, ALogP 2.17, HBA 4, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CC[C@H](Oc2ccccc2Cl)C1
InChIKey: ZKXGFMNPUCAFKG-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 406.94, ALogP 2.87, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCC(Oc2ccccc2)CC1
InChIKey: HJBSESAYYXFMSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor by cell-based system
Measurement: EC50 > 9940 nM (pChEMBL 5.002999782562256)
Descriptors: MW 386.52, ALogP 2.61, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCC(Oc2ccccc2F)CC1
InChIKey: FNATWKRSEOYFQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 404.51, ALogP 2.75, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: ZVFFUTQAERXNNF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 420.96, ALogP 3.26, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCC(Oc2cccc(Cl)c2)CC1
InChIKey: XZQZILUDMJUORR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor by cell-based system
Measurement: EC50 > 9940 nM (pChEMBL 5.002999782562256)
Descriptors: MW 420.96, ALogP 3.26, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc2c(c1)CCNCC2
InChIKey: MXLYGGPBHQMGJW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 7200 nM (pChEMBL 5.14300012588501)
Descriptors: MW 287.38, ALogP 2.21, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)c1ccccc1F
InChIKey: YSRHIYWQVFYPPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor by cell-based system
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 305.37, ALogP 2.35, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c(c1)CCNCC2
InChIKey: BOAOVVFZDJYTIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor by cell-based system
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 305.37, ALogP 2.35, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1ccc2c(c1)CCNCC2
InChIKey: JZGBLZRMUKFLDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 305.37, ALogP 2.35, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): COc1cc(C(C)C)c(Oc2cncnc2N)cc1I
InChIKey: UDGFSUIATFMOKQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.21, ALogP 3.59, HBA 5, HBD 1, PSA 70.26, QED 0.82
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(C)nc2N)cc1I
InChIKey: QTFCLTPESVOCMB-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.23, ALogP 3.9, HBA 5, HBD 1, PSA 70.26, QED 0.79
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): CNc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIKey: LLVATEXBEPXINI-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.25, ALogP 3.63, HBA 6, HBD 2, PSA 82.29, QED 0.73
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(F)(F)F)nc2N)cc1I
InChIKey: WEHMBPFRZVWPRY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.24, ALogP 4.56, HBA 6, HBD 2, PSA 82.29, QED 0.59
Compound (SMILES): Nc1ccnc(N2CCC(C(=O)Nc3ccc4ccccc4n3)(c3ccccc3)CC2)c1
InChIKey: DFQNSXQWRIMKRB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 423.52, ALogP 4.39, HBA 5, HBD 2, PSA 84.14, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2(c3ccccc3)CCN(c3cc(N)ccn3)CC2)CC1
InChIKey: RGSYANNBEVLWOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 437.54, ALogP 2.5, HBA 6, HBD 1, PSA 92, QED 0.79
Compound (SMILES): Nc1ccnc(N2CCC(C(=O)N3CCc4ccccc4C3)(c3ccccc3)CC2)c1
InChIKey: IWDSJHMQLGCBQF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 412.54, ALogP 3.79, HBA 4, HBD 1, PSA 62.46, QED 0.71
Compound (SMILES): COc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4C(F)(F)F)c(C(N)=O)s3)c2c1
InChIKey: CVLJBLIMHPEZJC-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 kinase domain expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.47, ALogP 5.35, HBA 6, HBD 1, PSA 79.37, QED 0.42
Compound (SMILES): Oc1ccc(CCNc2ncnc3ccc(Cl)cc23)cc1
InChIKey: MZQYEXKXFXQJMD-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85398 nM (pChEMBL 4.068999767303467)
Descriptors: MW 299.76, ALogP 3.64, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)/N=c3\[nH]c4cc(CN(C)c5ccccc5)ccc4n3CC(C)(C)O)s2)o1
InChIKey: JZBREUNMARWYLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 515.64, ALogP 5.14, HBA 7, HBD 2, PSA 99.65, QED 0.31
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)/N=c3\[nH]c4cc(CNc5ccccc5)ccc4n3CC(C)(C)O)s2)o1
InChIKey: BGMRBNOCQJRDMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 501.61, ALogP 5.12, HBA 7, HBD 3, PSA 108.44, QED 0.29
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)/N=c3\[nH]c4cc(CN(C)C5CCCCC5)ccc4n3CC(C)(C)O)s2)o1
InChIKey: VZWIFOMPMPZKRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 521.69, ALogP 5.27, HBA 7, HBD 2, PSA 99.65, QED 0.35
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)/N=c3\[nH]c4cc(CNC5CCCCC5)ccc4n3CC(C)(C)O)s2)o1
InChIKey: NMTCBMKWFHUPEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 507.66, ALogP 4.93, HBA 7, HBD 3, PSA 108.44, QED 0.33
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIKey: GVKGOJSGHMSOHB-MHZLTWQESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 635.75, ALogP 1.63, HBA 8, HBD 5, PSA 201.01, QED 0.15
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(C(N)=O)CC2)c1
InChIKey: MPYRGEWLKUBJJE-NRFANRHFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 543.65, ALogP -0.13, HBA 7, HBD 6, PSA 214.56, QED 0.17
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCCC2)c1
InChIKey: GKBRVKPJRGQUHI-NRFANRHFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 500.63, ALogP 1.16, HBA 6, HBD 5, PSA 171.47, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCNCC2)c1
InChIKey: IDRHKJAGRANANS-FQEVSTJZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 501.61, ALogP -0.42, HBA 7, HBD 6, PSA 183.5, QED 0.19
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: DIJNMZDNCSWBBP-QFIPXVFZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 514.65, ALogP 1.41, HBA 6, HBD 5, PSA 171.47, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: HPNPGMUJDLURDV-NDEPHWFRSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 590.75, ALogP 2.63, HBA 6, HBD 5, PSA 171.47, QED 0.16
Compound (SMILES): CNC(=O)CCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: WKQPAVCHSFLNFO-QHCPKHFHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 614.73, ALogP -0.66, HBA 8, HBD 6, PSA 220.88, QED 0.13
Compound (SMILES): CCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1CC
InChIKey: PNJCRMDEBZXVND-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.67, ALogP 5.63, HBA 5, HBD 1, PSA 52.98, QED 0.4
Compound (SMILES): CCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)n1CC
InChIKey: XITZFKMHZPUYRC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.69, ALogP 5.94, HBA 5, HBD 1, PSA 52.98, QED 0.37
Compound (SMILES): CCCn1c(CC)nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIKey: PZFYXPMBXBOOFR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 498.72, ALogP 6.33, HBA 5, HBD 1, PSA 52.98, QED 0.32
Compound (SMILES): CCCn1c(CC)nc(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1
InChIKey: ZCNAOVZSPBHNFG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 498.72, ALogP 6.33, HBA 5, HBD 1, PSA 52.98, QED 0.32
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 in presence of 1 uM ATP
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CNc1nc2c(nc(-c3ccccc3)n2C)c2c1ncn2C
InChIKey: FUTLJNOGKQFKCL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 292.35, ALogP 2.56, HBA 6, HBD 1, PSA 60.56, QED 0.62
Compound (SMILES): CC(=O)NCc1cc(-c2cc3nc(NC4CC4)c4ncn(C)c4n3n2)ccc1F
InChIKey: VBGRSDHDLOPNMH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.43, ALogP 2.63, HBA 7, HBD 2, PSA 89.14, QED 0.54
Compound (SMILES): CNc1nc2cc(-c3ccccc3)nn2c2c1ncn2C
InChIKey: SKZBDNWUNUGWAT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 278.32, ALogP 2.32, HBA 6, HBD 1, PSA 60.04, QED 0.61
Compound (SMILES): CNc1nc2oc(-c3ccccc3)nc2c2c1ncn2C
InChIKey: SOFBJAGASYHSSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.3, ALogP 2.82, HBA 6, HBD 1, PSA 68.77, QED 0.61
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N(C)C)nc2N)cc1I
InChIKey: MLLJZUWEFDZXKK-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.27, ALogP 3.65, HBA 6, HBD 1, PSA 73.5, QED 0.73
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN)nc2N)cc1I
InChIKey: YBCWNNZFGUJLCX-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.29, ALogP 2.96, HBA 7, HBD 3, PSA 108.31, QED 0.57
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCNC(C)=O)nc2N)cc1I
InChIKey: GGWJLMLTKXSELO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.33, ALogP 3.14, HBA 7, HBD 3, PSA 111.39, QED 0.39
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCS(C)(=O)=O)nc2N)cc1I
InChIKey: AAAAEENPAALFRN-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 506.37, ALogP 3.04, HBA 8, HBD 2, PSA 116.43, QED 0.53
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN(C)C)nc2N)cc1I
InChIKey: XSDJZRXMAHCOAO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.34, ALogP 3.56, HBA 7, HBD 2, PSA 85.53, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)C2(c3ccccc3)CCN(c3cc(N)ccn3)CC2)cc1
InChIKey: AZMAXBLMFRAXJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.53, ALogP 3.53, HBA 5, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NC2(c3ccccc3)CCN(c3cc(N)ccn3)CC2)c(OC)c1
InChIKey: RRNKSCCNNRENEU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 432.52, ALogP 3.61, HBA 6, HBD 2, PSA 89.71, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NC2(c3ccccc3)CCN(c3cc(N)ccn3)CC2)cc1Cl
InChIKey: PDEWBENUIOTOBY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 436.94, ALogP 4.25, HBA 5, HBD 2, PSA 80.48, QED 0.62
Compound (SMILES): Nc1ccnc(N2CCC(NC(=O)c3ccccn3)(c3ccccc3)CC2)c1
InChIKey: PLUFSHOXOOIOJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 373.46, ALogP 2.98, HBA 5, HBD 2, PSA 84.14, QED 0.73
Compound (SMILES): CN(Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)c1ccccc1
InChIKey: DYHYRTFULZNMOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 500.63, ALogP 4.57, HBA 6, HBD 3, PSA 102.3, QED 0.3
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CNc3ccccc3)ccc21
InChIKey: LZORISKWNUHULX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 486.6, ALogP 4.55, HBA 6, HBD 4, PSA 111.09, QED 0.27
Compound (SMILES): CN(Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C1CCCCC1
InChIKey: NBGLUPSFCNIDOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 506.68, ALogP 4.7, HBA 6, HBD 3, PSA 102.3, QED 0.34
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CNC3CCCCC3)ccc21
InChIKey: RSZZFPDNNOBJGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 492.65, ALogP 4.36, HBA 6, HBD 4, PSA 111.09, QED 0.31
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCC(C(N)=O)C2)c1
InChIKey: JINHXQDDSOFEQJ-ZYZRXSCRSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 543.65, ALogP -0.13, HBA 7, HBD 6, PSA 214.56, QED 0.17
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: PNBWWTOCZSBDGF-QFIPXVFZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 573.68, ALogP 0.45, HBA 8, HBD 5, PSA 201.01, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCN(c3ccc(O)cc3)CC2)c1
InChIKey: LZDMFSBYJNRSGE-SANMLTNESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 593.71, ALogP 1.2, HBA 8, HBD 6, PSA 194.94, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCC[C@@H]2C(=O)O)c1
InChIKey: KYJCNIIMJGJXRZ-LEWJYISDSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 544.63, ALogP 0.61, HBA 7, HBD 6, PSA 208.77, QED 0.17
Compound (SMILES): CNc1nc2c(nc(NC)c3ncn(C)c32)s1
InChIKey: JQRXDQHWUPGSCK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 248.31, ALogP 1.66, HBA 7, HBD 2, PSA 67.66, QED 0.72
Compound (SMILES): CNc1nc2sc(N3CC=CCC3)nc2c2c1ncn2C
InChIKey: FSGFCPRTQRCDIX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 300.39, ALogP 2.39, HBA 7, HBD 1, PSA 58.87, QED 0.74
Compound (SMILES): CNc1nc2sc(N3CCCCC3)nc2c2c1ncn2C
InChIKey: CTQXNVIFXROTCU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 302.41, ALogP 2.61, HBA 7, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): CNC(=O)c1nc2c(nc(NC)c3ncn(C)c32)s1
InChIKey: BYMRVDVGQVMXFP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 276.33, ALogP 0.98, HBA 7, HBD 2, PSA 84.73, QED 0.73
Compound (SMILES): CCNC(=O)c1nc2c(nc(NC)c3ncn(C)c32)s1
InChIKey: ZAAVRKZHEYAOTQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 290.35, ALogP 1.37, HBA 7, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN3CCCCC3)nc2N)cc1I
InChIKey: QWGYVISNASORKE-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 511.41, ALogP 4.49, HBA 7, HBD 2, PSA 85.53, QED 0.51
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN3CCC(O)CC3)nc2N)cc1I
InChIKey: QIUGFNUDQJFIFZ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 527.41, ALogP 3.46, HBA 8, HBD 3, PSA 105.76, QED 0.45
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN3CCNCC3)nc2N)cc1I
InChIKey: XSLRIMWVCONACE-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 512.4, ALogP 2.9, HBA 8, HBD 3, PSA 97.56, QED 0.47
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN3CCOCC3)nc2N)cc1I
InChIKey: IQEIDXMZRHBDKY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 513.38, ALogP 3.33, HBA 8, HBD 2, PSA 94.76, QED 0.52
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC3CCOCC3)nc2N)cc1I
InChIKey: DOIRBVVZCMJEJL-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 484.34, ALogP 4.18, HBA 7, HBD 2, PSA 91.52, QED 0.59
Compound (SMILES): Nc1ccnc(N2CCC(NC(=O)[C@@H]3CCCO3)(c3ccccc3)CC2)c1
InChIKey: GVOROESSOVMDMF-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.47, ALogP 2.45, HBA 5, HBD 2, PSA 80.48, QED 0.87
Compound (SMILES): CCN(CC)C(=O)[C@H]1OC2(CCN(c3cc(N)ccn3)CC2)c2ccccc21
InChIKey: SHEDQJAJKFPZHY-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 3.1, HBA 5, HBD 1, PSA 71.69, QED 0.88
Compound (SMILES): Nc1ccnc(N2CCC3(CC2)OC(c2ccccc2)c2ccccc23)c1
InChIKey: NPAADSKMLSZJIV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 357.46, ALogP 4.28, HBA 4, HBD 1, PSA 51.38, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccccc2O)cc(OC)c1OC
InChIKey: SRSBUHVXNLHWHU-CMDGGOBGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): CCOC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(OC)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QLXKHBNJTPICNF-QMCAAQAGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 448.47, ALogP 1.65, HBA 9, HBD 3, PSA 123.91, QED 0.52
Compound (SMILES): CCCNc1ncnc2ccc(Br)cc12
InChIKey: DOZMJXJVQQNXMN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 266.14, ALogP 3.21, HBA 3, HBD 1, PSA 37.81, QED 0.93
Compound (SMILES): C=CCNc1ncnc2ccc(Br)cc12
InChIKey: BCPOLXUSCUFDGE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.13, ALogP 2.99, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Brc1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: CRIVWOZDTPNCTP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 314.19, ALogP 4, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN)ccc21
InChIKey: ARDVVVHRXGYORG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.5, ALogP 2.39, HBA 6, HBD 4, PSA 125.08, QED 0.4
Compound (SMILES): CNCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: PGXXNNIGDDGRPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 424.53, ALogP 2.65, HBA 6, HBD 4, PSA 111.09, QED 0.38
Compound (SMILES): CN(C)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: CFAYMFXAARPSEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 438.56, ALogP 2.99, HBA 6, HBD 3, PSA 102.3, QED 0.43
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CNCc3ccccc3)ccc21
InChIKey: IXXBKMMVWWTOCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 500.63, ALogP 4.22, HBA 6, HBD 4, PSA 111.09, QED 0.26
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCC(N)=O)c2=O)cc1
InChIKey: MAFNFIKYPHIRFH-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Inhibition of rat microsomal Delta-5-desaturase
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 498.37, ALogP 4.26, HBA 7, HBD 2, PSA 112.13, QED 0.38
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4cccc(C(F)(F)F)c4)nc3n(CCC(N)=O)c2=O)cc1
InChIKey: XWKNIHACUXAXDU-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Inhibition of rat microsomal Delta-5-desaturase
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 497.48, ALogP 3.97, HBA 7, HBD 2, PSA 112.13, QED 0.38
Compound (SMILES): CC1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1cccc(NC(=O)CCN)c1
InChIKey: ZTGIKJJBRLQJBY-UGNFMNBCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 514.65, ALogP 1.55, HBA 6, HBD 5, PSA 171.47, QED 0.24
Compound (SMILES): COC(=O)[C@H]1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1cccc(NC(=O)CCN)c1
InChIKey: DFJXDNJQGLNAPO-FCHUYYIVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 558.66, ALogP 0.7, HBA 8, HBD 5, PSA 197.77, QED 0.15
Compound (SMILES): COC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1cccc(NC(=O)CCN)c1
InChIKey: DFJXDNJQGLNAPO-VXKWHMMOSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 558.66, ALogP 0.7, HBA 8, HBD 5, PSA 197.77, QED 0.15
Compound (SMILES): CCN(CC)C(=O)c1nc2c(nc(NC)c3ncn(C)c32)s1
InChIKey: YIZAOVGOIIYCJC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 318.41, ALogP 2.1, HBA 7, HBD 1, PSA 75.94, QED 0.8
Compound (SMILES): CNc1nc2sc(-c3ccc(F)cc3)nc2c2c1ncn2C
InChIKey: MCWGUGKKHNUTER-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 313.36, ALogP 3.43, HBA 6, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CCNc1nc2sc(-c3ccc(F)cc3)nc2c2c1ncn2C
InChIKey: BNNHUJVLSQMBPR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 327.39, ALogP 3.82, HBA 6, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): Cn1cnc2c(N)nc3sc(-c4ccc(F)cc4)nc3c21
InChIKey: LPPXJBVZCQFRGB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 299.33, ALogP 2.97, HBA 6, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc1I
InChIKey: RQMPLNBPKOBZCO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 561.45, ALogP 3.42, HBA 8, HBD 2, PSA 119.67, QED 0.49
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCO)nc2N)cc1I
InChIKey: QEDZJVBTAIIIKK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 444.27, ALogP 2.99, HBA 7, HBD 3, PSA 102.52, QED 0.56
Compound (SMILES): COCCNc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIKey: VBJUUIXSNUGTKX-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 458.3, ALogP 3.65, HBA 7, HBD 2, PSA 91.52, QED 0.46
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCCO)nc2N)cc1I
InChIKey: FMAJSGZHUASBCF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.41
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(C)CO)nc2N)cc1I
InChIKey: VNWUBGXXAPOYKJ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): CN(C)C(=O)[C@H]1CC2(CCN(c3cc(N)ccn3)CC2)c2ccccc21
InChIKey: ZUCLPYSGDNZUOF-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 350.47, ALogP 2.78, HBA 4, HBD 1, PSA 62.46, QED 0.9
Compound (SMILES): COc1cccc(C2(C)CN(c3cc(N)ccn3)C2)c1
InChIKey: PSAGNQSIEQQFKW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 269.35, ALogP 2.45, HBA 4, HBD 1, PSA 51.38, QED 0.93
Compound (SMILES): COc1ccc(C(=O)N(c2cc(C)ccn2)C2CCN(c3cc(N)ccn3)CC2)cc1
InChIKey: RXSWEDMCSMQRSX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.51, ALogP 3.69, HBA 6, HBD 1, PSA 84.58, QED 0.68
Compound (SMILES): Nc1ccnc(N2CCC(N(C(=O)C3CCCCC3)c3ccccn3)CC2)c1
InChIKey: ITBSYYSBUXVODF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.51, ALogP 3.64, HBA 5, HBD 1, PSA 75.35, QED 0.88
Compound (SMILES): COc1cccc(C(=O)N(c2ccccn2)C2CCN(c3cc(N)ccn3)CC2)c1
InChIKey: SXNZZOLRRULMMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 403.49, ALogP 3.38, HBA 6, HBD 1, PSA 84.58, QED 0.7
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCCCC2)C1
InChIKey: AGRUIFPFWPXZNV-IRLDBZIGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 478.52, ALogP 6.46, HBA 2, HBD 2, PSA 41.13, QED 0.46
Compound (SMILES): CN(Cc1cccnc1)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: PLHLUTRXYOYAMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 515.64, ALogP 3.96, HBA 7, HBD 3, PSA 115.19, QED 0.29
Compound (SMILES): CCC(C)NCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: IUPOUNFOIQBJFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 466.61, ALogP 3.82, HBA 6, HBD 4, PSA 111.09, QED 0.32
Compound (SMILES): CC(C)CNCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: GKYYNGUNIGRDPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 466.61, ALogP 3.68, HBA 6, HBD 4, PSA 111.09, QED 0.32
Compound (SMILES): C[C@@H](NCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C
InChIKey: MUAICZWSFWUFNA-MRXNPFEDSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.67, ALogP 4.46, HBA 6, HBD 4, PSA 111.09, QED 0.3
Compound (SMILES): CC(=O)NCCn1c(=O)c(-c2cccnc2)nc2ccc(NCc3ccc(Cl)c(Cl)c3)nc21
InChIKey: BTTIPGMFWRCWMD-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Inhibition of rat microsomal Delta-5-desaturase
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 483.36, ALogP 3.91, HBA 7, HBD 2, PSA 101.8, QED 0.41
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCC[C@H]2C(=O)O)c1
InChIKey: KYJCNIIMJGJXRZ-SFTDATJTSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 544.63, ALogP 0.61, HBA 7, HBD 6, PSA 208.77, QED 0.17
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13
Compound (SMILES): NCCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIKey: KCXFEPOPVGRWEO-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 in presence of 1 uM ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 312.37, ALogP 2.39, HBA 5, HBD 3, PSA 101.13, QED 0.51