lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)NCc1ccc(Cl)cc1
InChIKey: KJZQYKWORLVIIF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 184.63, ALogP 1.51, HBA 1, HBD 2, PSA 55.12, QED 0.72
Compound (SMILES): OCc1ccc(Cl)cc1
InChIKey: PTHGDVCPCZKZKR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 142.58, ALogP 1.83, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): SCc1ccc(Cl)cc1
InChIKey: GKQXPTHQTXCXEV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 158.65, ALogP 2.77, HBA 1, HBD 1, PSA 0, QED 0.6
Compound (SMILES): SCc1ccccc1Cl
InChIKey: WWFIIZLHSNBNTC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 158.65, ALogP 2.77, HBA 1, HBD 1, PSA 0, QED 0.6
Compound (SMILES): SCc1ccccc1
InChIKey: UENWRTRMUIOCKN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 124.21, ALogP 2.12, HBA 1, HBD 1, PSA 0, QED 0.54
Compound (SMILES): Fc1ccc(CS)cc1
InChIKey: RKTRHMNWVZRZJQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 142.2, ALogP 2.26, HBA 1, HBD 1, PSA 0, QED 0.57
Compound (SMILES): Cc1ccc(CS)cc1
InChIKey: AGFYZLVFPSGUIX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 138.24, ALogP 2.42, HBA 1, HBD 1, PSA 0, QED 0.57
Compound (SMILES): COc1ccc(CS)cc1
InChIKey: PTDVPWWJRCOIIO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 154.23, ALogP 2.12, HBA 2, HBD 1, PSA 9.23, QED 0.64
Compound (SMILES): SCc1ccc(Cl)cc1Cl
InChIKey: ZSPXTTVUJDSRNJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 193.1, ALogP 3.42, HBA 1, HBD 1, PSA 0, QED 0.65
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)C1(Cc2ccccc2)CCNC1
InChIKey: LWIZTBGDAFNFMW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 304.39, ALogP 3.57, HBA 2, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C(c1cc(F)c2[nH]ccc2c1)C1(Cc2ccccc2)CCNC1
InChIKey: ZOOYCXCRVKSAIY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 322.38, ALogP 3.71, HBA 2, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): NC(=O)c1nc(-c2cccc(-c3ccccc3C(F)(F)F)c2)c[nH]1
InChIKey: FNXJLFFFNIDKMC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 331.3, ALogP 3.86, HBA 2, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): NC(=O)c1nc(-c2cccc(-c3ccccc3C(F)(F)F)c2)c(Cl)[nH]1
InChIKey: KRAVWZLJFNCUEV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 365.74, ALogP 4.51, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): Cn1cc(-c2cccc(-c3ccccc3C(F)(F)F)c2)nc1C(N)=O
InChIKey: ULVFSMRKVOKAIG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.32, ALogP 3.87, HBA 3, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): NCC(=O)NCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1
InChIKey: BSHQGACATZYJOG-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 449.51, ALogP 1.04, HBA 7, HBD 3, PSA 128.34, QED 0.4
Compound (SMILES): O=C(CCc1ccc(O)cc1)NCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1
InChIKey: IKAYYYUNFUAKCG-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.62, ALogP 3.42, HBA 7, HBD 3, PSA 122.55, QED 0.24
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(O)cc2c1=O)NCC1CC1
InChIKey: QNOVRWPYIKWGLG-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 2.3, HBA 5, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): CC(C)C[C@H](N)COc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1
InChIKey: LKIZVPXXBLGSAH-FQEVSTJZSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 448.57, ALogP 3.34, HBA 6, HBD 2, PSA 99.24, QED 0.5
Compound (SMILES): COc1cc(F)ccc1-c1cccc(Cn2ccc3ccc(NC(=O)CC(C)(C)O)cc32)n1
InChIKey: KJVMIKLNUFIUIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 447.51, ALogP 5, HBA 5, HBD 2, PSA 76.38, QED 0.42
Compound (SMILES): Cn1cc(Cc2cccc(-c3cccc4c3OCO4)n2)c2cc(NC(=O)C(C)(C)CO)ccc21
InChIKey: ICCWLTVCIXVGMW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 457.53, ALogP 4.52, HBA 6, HBD 2, PSA 85.61, QED 0.44
Compound (SMILES): COc1cc(F)ccc1-c1cccc(Cc2cn(C)c3ccc(NC(=O)C(C)(C)CO)cc23)n1
InChIKey: IADFNAUQPCDFOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 461.54, ALogP 4.94, HBA 5, HBD 2, PSA 76.38, QED 0.41
Compound (SMILES): Cn1cc(Cc2cccc(-c3cccc4c3OCO4)n2)c2cc(NC(=O)CC(C)(C)O)ccc21
InChIKey: VKKPZNVBRKYDRR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.53, ALogP 4.66, HBA 6, HBD 2, PSA 85.61, QED 0.44
Compound (SMILES): SCc1ccc(Cl)c(Cl)c1
InChIKey: CEGBRSQPRQXALB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 193.1, ALogP 3.42, HBA 1, HBD 1, PSA 0, QED 0.65
Compound (SMILES): O=S(=O)(O)c1ccc(Cl)cc1
InChIKey: RJWBTWIBUIGANW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.62, ALogP 1.59, HBA 2, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): CCCCCC1=NN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1c1ccccc1
InChIKey: FQFBUIAGTPLTNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 393.58, ALogP 5.7, HBA 2, HBD 1, PSA 44.7, QED 0.62
Compound (SMILES): CCCCCC1=NN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1c1ccccc1
InChIKey: XFUOQEGADDBBMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 393.58, ALogP 5.56, HBA 2, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): CCCCCC1=NN(C(=O)NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)CC1c1ccccc1
InChIKey: KMWQCMIRJQCRDA-QEGIFBSNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 395.59, ALogP 5.8, HBA 2, HBD 1, PSA 44.7, QED 0.58
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc([C@]34CNC[C@H]3C4)cc2)cc1
InChIKey: SJJCRPJMKKRQSW-XLIONFOSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 356.49, ALogP 3.47, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc([C@@]34C[C@@H]3CN(C)C4)cc2)cc1
InChIKey: XIDSCJTYNIXZGW-NQIIRXRSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.52, ALogP 3.81, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): COc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1
InChIKey: BTKBSAYJTCJZMD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 355.46, ALogP 4.19, HBA 4, HBD 0, PSA 56.26, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(F)c(-c3ccccc3OC(F)(F)F)c2)nc1C(N)=O
InChIKey: ILSCMGRMHXUYIR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 379.31, ALogP 3.89, HBA 4, HBD 1, PSA 70.14, QED 0.7
Compound (SMILES): NC(=O)c1csc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1
InChIKey: MNJFIVNZRQTGJX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.35, ALogP 4.47, HBA 4, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1cccc(-c2cscn2)c1
InChIKey: AJYWSJBYBSJCBJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 321.32, ALogP 5.38, HBA 3, HBD 0, PSA 22.12, QED 0.65
Compound (SMILES): Cc1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)cs1
InChIKey: UQLTWMVMIDAOMX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 335.35, ALogP 5.68, HBA 3, HBD 0, PSA 22.12, QED 0.61
Compound (SMILES): CC(=O)Nc1nc(=O)c2[nH]cnc2[nH]1
InChIKey: MXSMRDDXWJSGMC-UHFFFAOYSA-N
Target: Guanine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T3
Assay: Inhibition of GDA by colorimetric assay
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 193.17, ALogP -0.4, HBA 4, HBD 3, PSA 103.53, QED 0.57
Compound (SMILES): NCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1
InChIKey: LCLISLQIWHXCIH-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.46, ALogP 1.93, HBA 6, HBD 2, PSA 99.24, QED 0.61
Compound (SMILES): NCCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1
InChIKey: RKHAJOYTJWTCBP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 406.49, ALogP 2.32, HBA 6, HBD 2, PSA 99.24, QED 0.53
Compound (SMILES): NCCCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1
InChIKey: UHHIMKFTACSERM-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.51, ALogP 2.71, HBA 6, HBD 2, PSA 99.24, QED 0.49
Compound (SMILES): NCCCCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1
InChIKey: XNZFTFAMVCQKSU-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.54, ALogP 3.1, HBA 6, HBD 2, PSA 99.24, QED 0.45
Compound (SMILES): COc1cc(F)ccc1-c1cccc(Cc2cn(C)c3ccc(NC(=O)CC(C)(C)O)cc23)n1
InChIKey: NJXUPXIMEHIIRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 461.54, ALogP 5.08, HBA 5, HBD 2, PSA 76.38, QED 0.4
Compound (SMILES): COc1cc(/C=C2\NC(=O)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: DQPRQEYWAYIBFI-HNIBHBHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 420.44, ALogP 3.98, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): COC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: MTBODDPAHDHRTA-VBNMEBLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 434.47, ALogP 4.28, HBA 6, HBD 0, PSA 68.95, QED 0.56
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: HWSBKMRAUMWKMJ-HNIBHBHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 419.46, ALogP 3.59, HBA 6, HBD 1, PSA 85.74, QED 0.64
Compound (SMILES): CNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: PJKIYGUQEBFFSO-VBNMEBLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 433.49, ALogP 3.85, HBA 6, HBD 1, PSA 71.75, QED 0.62
Compound (SMILES): S=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: JLPIWKNGEVSKFT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.34, ALogP 3.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: AFYWAQYXTPMOSG-UHFFFAOYSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 344.44, ALogP 2.14, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): CCCCCC1=NN(C(=O)NCC23CC4CC(CC(C4)C2)C3)CC1c1ccccc1
InChIKey: HZURZTBRYXBYIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.6, ALogP 5.95, HBA 2, HBD 1, PSA 44.7, QED 0.56
Compound (SMILES): CCCCCC1=NN(C(=O)NCC2CCCCC2)CC1c1ccccc1
InChIKey: WURIOZZNHAKSDX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 355.53, ALogP 5.31, HBA 2, HBD 1, PSA 44.7, QED 0.66
Compound (SMILES): CCCCCC1=NN(C(=O)NCc2ccccc2)CC1c1ccccc1
InChIKey: SZWAYBUJHLEIDI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 349.48, ALogP 4.93, HBA 2, HBD 1, PSA 44.7, QED 0.71
Compound (SMILES): CCCCCC1=NN(C(=O)Nc2cccc3ccccc23)CC1c1ccccc1
InChIKey: ZQWGPRBGGYHRSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 385.51, ALogP 6.41, HBA 2, HBD 1, PSA 44.7, QED 0.49
Compound (SMILES): CCCCCC1=NN(C(=O)NC(C)(C)c2ccccc2)CC1c1ccccc1
InChIKey: ODKTYNUUBQKMSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 377.53, ALogP 5.67, HBA 2, HBD 1, PSA 44.7, QED 0.62
Compound (SMILES): CCN1C[C@H]2C[C@@]2(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)C1
InChIKey: RTBICRVBMOJALC-KNQAVFIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.55, ALogP 4.2, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): C=CCN1C[C@H]2C[C@@]2(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)C1
InChIKey: KRDDFKSJWNNSAT-OFNKIYASSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 396.56, ALogP 4.37, HBA 3, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): COc1cc([C@]23CNC[C@H]2C3)ccc1NS(=O)(=O)c1ccc(C(C)C)cc1
InChIKey: XIQZPYGWBQASSN-UTKZUKDTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 386.52, ALogP 3.48, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccc([C@]23CNC[C@H]2C3)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: CGYKRSBZMBLFJC-PBHICJAKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 382.41, ALogP 3.37, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=S(=O)(Nc1ccc([C@]23CNC[C@H]2C3)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: AJNRYBGLAQDAEO-DYVFJYSZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.41, ALogP 3.25, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COC(=O)Cc1ccc(OCc2cc(-c3cccc(OC)c3)c3ncccc3c2)cc1
InChIKey: DOKUUHZWXPIFPB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 413.47, ALogP 5.2, HBA 5, HBD 0, PSA 57.65, QED 0.39
Compound (SMILES): COc1cccc(-c2cc(COc3ccccc3Cl)cc3cccnc23)c1
InChIKey: VMARDPGLTIIYGC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 375.86, ALogP 6.14, HBA 3, HBD 0, PSA 31.35, QED 0.42
Compound (SMILES): COc1cccc(-c2cc(COc3cccc(Cl)c3)cc3cccnc23)c1
InChIKey: PHGIHHZUCQVJBM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 375.86, ALogP 6.14, HBA 3, HBD 0, PSA 31.35, QED 0.42
Compound (SMILES): COc1cccc(-c2cc(COc3ccc(C(F)(F)F)cc3)cc3cccnc23)c1
InChIKey: RBRVHCMJYHPWCS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 409.41, ALogP 6.51, HBA 3, HBD 0, PSA 31.35, QED 0.38
Compound (SMILES): COc1cccc(-c2cc(COc3ccc(CCC#N)cc3)cc3cccnc23)c1
InChIKey: MKNJREMNOZKXPS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 394.47, ALogP 5.95, HBA 4, HBD 0, PSA 55.14, QED 0.39
Compound (SMILES): CN(C)C(=O)c1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)cs1
InChIKey: UUUHMVAHMUDADX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 392.4, ALogP 5.08, HBA 4, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1
InChIKey: CYVVJSKZRBZHAV-UNZYHPAISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.34, ALogP 3.7, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): O=C1/C(=C/c2cccnc2)CCC/C1=C\c1cccnc1
InChIKey: LYDLODGAUHPYGN-OTYYAQKOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.34, ALogP 3.7, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-PPPHSYQWSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): CC(C)C(/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C)C(C)C.[Na+].[Na+].[Na+]
InChIKey: SSCIPPUCOPUHPG-CHTCAWNSSA-K
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated cleavage of amyloid precursor protein after 16 hrs by spectrophotometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 700.94, ALogP 5.55, HBA 9, HBD 3, PSA 190.8, QED 0.18
Compound (SMILES): COc1cc(/C=C2\CN(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIKey: OGEWTDITEXRGCF-GCBPPVMSSA-N
Target: Lymphocyte antigen 96 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Y9
Assay: Binding affinity to recombinant human MD2 by SPR analysis
Measurement: Kd = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 469.53, ALogP 3.72, HBA 8, HBD 0, PSA 75.69, QED 0.54
Compound (SMILES): O=C1/C(=C/c2cccnc2)CC/C1=C\c1cccnc1
InChIKey: VWOZSYQLWMRUOP-KAVGSWPWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.31, ALogP 3.31, HBA 3, HBD 0, PSA 42.85, QED 0.78
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1
InChIKey: FQWLMRXWKZGLFI-YVYUXZJTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) preincubated for 5 mins followed by substrate addition and measured immediately by fluorescence plate reader analysis
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 454.48, ALogP 5.65, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3c4c(ccc(O)c4O[C@H]3c3ccc(O)cc3)[C@H]2O)cc1
InChIKey: JCGHGXDDMUTYTL-WELLZUMNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 470.48, ALogP 4.66, HBA 7, HBD 6, PSA 130.61, QED 0.25
Compound (SMILES): Oc1ccc([C@@H]2c3c(O)cc4c(c3[C@@H]3c5c(O)cc6c(c5[C@H]2[C@H]3c2ccc(O)cc2)[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O6)[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)cc1
InChIKey: DTAYOOZOCCYGJM-UTFSVEQESA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of alpha-glucosidase activity of sucrase in rat small intestinal brush border membrane fraction using maltose as substrate after 30 mins
Measurement: IC50 = 94200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 906.94, ALogP 10.43, HBA 12, HBD 10, PSA 220.76, QED 0.08
Compound (SMILES): N=C(N)SCc1ccc(Cl)cc1Cl
InChIKey: KTXXYZBSQYXMPO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 235.14, ALogP 3.12, HBA 2, HBD 2, PSA 49.87, QED 0.61
Compound (SMILES): N=C(N)SCCc1ccc(Cl)cc1
InChIKey: CWECCPVECKBNJG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 214.72, ALogP 2.51, HBA 2, HBD 2, PSA 49.87, QED 0.6
Compound (SMILES): COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O
InChIKey: OIIMUKXVVLRCAF-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin) assessed as inhibition of 8-[methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1(5,9).0(2,17).0(4,15).0(23,27.)0(13,28)]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenyl-phosphonium binding incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 583.73, ALogP 7.46, HBA 4, HBD 0, PSA 52.6, QED 0.1
Compound (SMILES): N=C(N)SCc1ccccc1Cl
InChIKey: SFKYKNIIEFCNBX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 200.69, ALogP 2.47, HBA 2, HBD 2, PSA 49.87, QED 0.57
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1
InChIKey: CTKNMSVWMRRCPW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 652.26, ALogP 10.29, HBA 2, HBD 0, PSA 18.04, QED 0.15
Compound (SMILES): COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)nc1
InChIKey: XIPYFDKZPWWWGS-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 624.81, ALogP 7.98, HBA 8, HBD 1, PSA 99.36, QED 0.15
Compound (SMILES): C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIKey: RHWKPHLQXYSBKR-BMIGLBTASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity using [3H]-DNA as substrate preincubated for 60 mins prior to substrate addition measured after 25 to 45 mins
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 419.38, ALogP 1.35, HBA 6, HBD 2, PSA 100.87, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QKFCYPKTTJCUSZ-YADHBBJMSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 556.69, ALogP 0.33, HBA 6, HBD 7, PSA 207.35, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: MWLLGEVAEDIFRC-PKTZIBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using Tos-Gly-Pro-Arg-AMCA-TFA as a substrate incubated for 40 secs and measured every 15 secs interval for 20 times by fluorescence based Dixon plot analysis
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 578.14, ALogP 1.16, HBA 6, HBD 6, PSA 183.5, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: DJNNZKJZFCRFRX-FTJBHMTQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Tos-Gly-Pro-Arg-AMC as substrate after 600 secs by fluorimetric method
Measurement: Ki = 0.119 nM (pChEMBL 9.920000076293945)
Descriptors: MW 553.73, ALogP 3.04, HBA 5, HBD 4, PSA 145.45, QED 0.25
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1
InChIKey: SMGIPPNIBFQJBW-SXOMAYOGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Tos-Gly-Pro-Arg-AMC as substrate after 600 secs by fluorimetric method
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 575.18, ALogP 3.86, HBA 5, HBD 3, PSA 121.6, QED 0.38
Compound (SMILES): CN(C)CCCCCCCCC(=O)N(O)CCC(=O)O
InChIKey: SBOZGYUGKHFCFF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZMT4
Assay: Inhibition of KDM7A (unknown origin) using K27me2 peptide as substrate by MALDI assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): O=C(O)c1cnn(-c2nc3cc(Cl)c(F)cc3[nH]2)c1
InChIKey: VOINEICHGDKMIS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 280.65, ALogP 2.24, HBA 4, HBD 2, PSA 83.8, QED 0.75
Compound (SMILES): O=C(O)c1cc2cc3ccc4oc(C(=O)O)cc4c3cc2o1
InChIKey: IPFSIVVOJSEJOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 296.23, ALogP 3.73, HBA 4, HBD 2, PSA 100.88, QED 0.58
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C
InChIKey: GHVMTHKJUAOZJP-CGTJXYLNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10 in human KM-H2 cells assessed as reduction in pervanadate-induced TNFalpha shedding after 24 hrs by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.51, ALogP 2.14, HBA 4, HBD 3, PSA 98.74, QED 0.32
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIKey: GPXBXXGIAQBQNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild-type B-Raf (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 489.93, ALogP 5.54, HBA 4, HBD 2, PSA 91.92, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: FZZOBXKGDCMGAL-NAJARDBOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 722.8, ALogP -0.25, HBA 11, HBD 9, PSA 283.51, QED 0.08
Compound (SMILES): Cn1cc(-c2cc3cccnc3[nH]2)c2cc(C(=O)NC(C)(C)CO)ccc21
InChIKey: XZRYCTLOGNCQDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in Anti-IgG-stimulated FcgammaR-mediated leukotriene LTC4 production by fluorescence polarization assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 362.43, ALogP 3.22, HBA 4, HBD 3, PSA 82.94, QED 0.52
Compound (SMILES): CC(=O)/N=c1/[nH]c(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1
InChIKey: JFVNFXCESCXMBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 389.89, ALogP 1.42, HBA 5, HBD 3, PSA 111.62, QED 0.72
Compound (SMILES): O=C(O)Cc1ccccc1C(=O)O
InChIKey: ZHQLTKAVLJKSKR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 180.16, ALogP 1.01, HBA 2, HBD 2, PSA 74.6, QED 0.73
Compound (SMILES): CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC
InChIKey: PDMUULPVBYQBBK-GFCCVEGCSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 278.35, ALogP 2.1, HBA 3, HBD 2, PSA 59.59, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: ITTRLTNMFYIYPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 494.98, ALogP 4.55, HBA 8, HBD 2, PSA 91.85, QED 0.44
Compound (SMILES): CC(C)(CO)NCC(=O)N1C[C@@H](F)C[C@H]1[C@@H](O)c1nnc(C(C)(C)C)o1
InChIKey: PHTMASAWZAGGEK-GMXVVIOVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 372.44, ALogP 0.7, HBA 7, HBD 3, PSA 111.72, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: KUWPCJHYPSUOFW-YBXAARCKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.25, ALogP -1.23, HBA 8, HBD 4, PSA 142.52, QED 0.4
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccnc(Cl)c1)C2=O
InChIKey: YDJMWNHJNJVVMM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q834R3
Assay: Inhibition of Enterococcus faecalis thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 272.69, ALogP 2.84, HBA 3, HBD 0, PSA 50.27, QED 0.59
Compound (SMILES): O=C(O)c1cc2c(ccc3ccc4oc(C(=O)O)cc4c32)o1
InChIKey: KPCHRAXFURQEBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 296.23, ALogP 3.73, HBA 4, HBD 2, PSA 100.88, QED 0.58
Compound (SMILES): N=C(N)CCCC[C@@H](C=O)[C@H]1CCC[C@@H]1O
InChIKey: FCDJKFJACUMSOZ-AXFHLTTASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 226.32, ALogP 1.46, HBA 3, HBD 3, PSA 87.17, QED 0.27
Compound (SMILES): CC(=O)c1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1
InChIKey: RQFQRVRMHYMTAU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 279.3, ALogP 3, HBA 3, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WDRIXCWRSIXUDT-VPKNTQAGSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 376.37, ALogP -1.31, HBA 7, HBD 6, PSA 148.35, QED 0.36
Compound (SMILES): CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: OXHNQTSIKGHVBH-ANULTFPQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of Androgen receptor (unknown origin)
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.45, ALogP 4.5, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: QDIFCBMBPLLNGR-GOSISDBHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 522.67, ALogP 2.45, HBA 8, HBD 4, PSA 137.49, QED 0.32
Compound (SMILES): Cn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIKey: BFRVAZYYGGLHQS-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.29, ALogP 1.63, HBA 8, HBD 0, PSA 74.29, QED 0.64
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1
InChIKey: ACDFWSNAQWFRRF-VWLOTQADSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 capsid protein monomer assessed as dissociation constant by SPR analysis
Measurement: Kd = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 425.53, ALogP 4.41, HBA 2, HBD 2, PSA 65.2, QED 0.46
Compound (SMILES): Clc1ccc(-n2ccnc2)cc1
InChIKey: BARLRKAYTDVUIS-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 178.62, ALogP 2.53, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIKey: VJYIFXVZLXQVHO-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Raphanus raphanistrum
UniProt: J7HAW4
Assay: Inhibition of ALS in ALS-herbicide-susceptible Raphanus raphanistrum WARR33 (wild radish) 
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 357.78, ALogP 1.35, HBA 7, HBD 2, PSA 123.17, QED 0.85
Compound (SMILES): O=C(O)c1ccc2cc[nH]c2c1
InChIKey: GHTDODSYDCPOCW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 161.16, ALogP 1.87, HBA 1, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=Cc1ccc(-c2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)s1
InChIKey: KKHANSZRQMPJKN-PCGMDOMSSA-N
Target: N-acetyllactosaminide alpha-1,3-galactosyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P14769
Assay: Inhibition of alpha-1,3-GalT in bovine after 15 mins by Dixon plot analysis
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 676.44, ALogP -3.25, HBA 18, HBD 9, PSA 314.06, QED 0.08
Compound (SMILES): CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O
InChIKey: CABMTIJINOIHOD-QGZVFWFLSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of Arabidopsis thaliana AHAS expressed in Escherichia coli strain BL21 (DE3) by colorimetric assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 311.34, ALogP 2.22, HBA 4, HBD 2, PSA 91.65, QED 0.91
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1
InChIKey: VLCQZHSMCYCDJL-UHFFFAOYSA-N
Target: Acetolactate synthase catalytic subunit, mitochondrial (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07342
Assay: Inhibition of Saccharomyces cerevisiae acetohydroxyacid synthase by colorimetric assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.4, ALogP 0.51, HBA 9, HBD 1, PSA 140.68, QED 0.72
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(C(=O)O)c(O)c1)C2=O
InChIKey: SPKSOWKQTVDRTK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 297.27, ALogP 2.2, HBA 4, HBD 2, PSA 94.91, QED 0.83
Compound (SMILES): Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1
InChIKey: PZWYDZMWPANLMB-UHFFFAOYSA-N
Target: Thiamine transporter ThiT (SINGLE PROTEIN), Lactococcus lactis subsp. cremoris (strain MG1363)
UniProt: A2RI47
Assay: Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged ThiT expressed in Lactococcus lactis NZ9000 incubated for 10 secs measured over 15 secs by fluorescence spectrophotometric method
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 259.33, ALogP 0.55, HBA 4, HBD 2, PSA 75.91, QED 0.79
Compound (SMILES): CO[C@@H]1C[C@H](C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: QBTQRXKLWHEJQY-AUSIDOKSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 546.02, ALogP 4.81, HBA 5, HBD 2, PSA 104.81, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](c3cccc(CF)c3)CN1CC2
InChIKey: OQMKJZHTWPQABR-AABGKKOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 370.47, ALogP 3.59, HBA 4, HBD 1, PSA 47.72, QED 0.89