lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIKey: ATIIMPVWPLDRSW-AQTBWJFISA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.56, ALogP 4.18, HBA 6, HBD 3, PSA 100.19, QED 0.37
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: HSTYENZAXRTDNP-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 414.47, ALogP 2.53, HBA 7, HBD 3, PSA 117.26, QED 0.56
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: MNROLFUOLVMVKW-ATVHPVEESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 448.53, ALogP 4.5, HBA 6, HBD 3, PSA 100.19, QED 0.39
Compound (SMILES): CNS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: KLYOKJDELSPRDU-WQLSENKSSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 386.46, ALogP 2.61, HBA 6, HBD 3, PSA 100.19, QED 0.6
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)NCCO)cc1
InChIKey: LFWPDIWWAQIGSW-LCYFTJDESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 416.48, ALogP 1.97, HBA 7, HBD 4, PSA 120.42, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: IGWUXPFABXHPLJ-LCYFTJDESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.49, ALogP 2.95, HBA 6, HBD 2, PSA 91.4, QED 0.66
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: CZOHIJSWNBOVJE-LGMDPLHJSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 386.48, ALogP 1.93, HBA 5, HBD 3, PSA 90.54, QED 0.63
Compound (SMILES): COCCOCCOCCOCCN(C)S(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: AMOZPNFTPZCWKP-FXBPSFAMSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 576.7, ALogP 3.02, HBA 10, HBD 2, PSA 128.32, QED 0.2
Compound (SMILES): COCCOCCOCCOCCNS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: OEHDHLJQYLJHHS-SILNSSARSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 562.67, ALogP 2.68, HBA 10, HBD 3, PSA 137.11, QED 0.18
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)NCCc2c[nH]cn2)cc1
InChIKey: AFMQUOLJZIETKV-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 466.55, ALogP 2.95, HBA 7, HBD 4, PSA 128.87, QED 0.31
Compound (SMILES): Cc1cccc(C)c1NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: UUUKAWSXNWPUHW-PDGQHHTCSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 476.58, ALogP 5.12, HBA 6, HBD 3, PSA 100.19, QED 0.35
Compound (SMILES): CN(c1ccccn1)S(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: IHOIRURKGWDCHK-VBKFSLOCSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 463.54, ALogP 3.92, HBA 7, HBD 2, PSA 104.29, QED 0.43
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: TXWFROAATAZXFK-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 414.47, ALogP 1.87, HBA 7, HBD 5, PSA 150.06, QED 0.25
Compound (SMILES): CNS(=O)(=O)Cc1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: FUZBMVCWAVMNGW-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.49, ALogP 2.75, HBA 6, HBD 3, PSA 100.19, QED 0.57
Compound (SMILES): NS(=O)(=O)Cc1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: NWJBWUFQUJNFKY-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 386.46, ALogP 2.49, HBA 6, HBD 3, PSA 114.18, QED 0.6
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(CS(=O)(=O)NCCO)cc1
InChIKey: XSTAWOGBOKIKIE-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.51, ALogP 2.11, HBA 7, HBD 4, PSA 120.42, QED 0.43
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)NCCOCCO)cc1
InChIKey: YYFFSHNCRZXJNQ-PTNGSMBKSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.54, ALogP 1.99, HBA 8, HBD 4, PSA 129.65, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: JGBCHSGVRWYCES-WQLSENKSSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 371.44, ALogP 3.1, HBA 6, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OCCCN(C)C)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: MOSNATYSIYEVTF-MRXNPFEDSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 499.04, ALogP 5.31, HBA 7, HBD 1, PSA 82.61, QED 0.3
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC[C@H](O)CN4CCCC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: VVQWZQWJWMTPJY-QZTJIDSGSA-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 541.07, ALogP 4.81, HBA 8, HBD 2, PSA 102.84, QED 0.3
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCNCC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: SLGRRBVHGIPHNQ-OAHLLOKOSA-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 530.57, ALogP 5.48, HBA 7, HBD 2, PSA 91.4, QED 0.33
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(O[C@H]4CCCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: HLHNFPFYQRRGPP-MSOLQXFVSA-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 525.07, ALogP 5.84, HBA 7, HBD 1, PSA 82.61, QED 0.33
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(O[C@@H]4CCCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: HLHNFPFYQRRGPP-QZTJIDSGSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 525.07, ALogP 5.84, HBA 7, HBD 1, PSA 82.61, QED 0.33
Compound (SMILES): CN(C)CCOc1ccc(-c2cc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)o2)cc1
InChIKey: FQSRDXYNDIXXKB-URGPHPNLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-Raf by fluorescene ligand binding assay
Measurement: Kd = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 453.54, ALogP 5.74, HBA 6, HBD 1, PSA 71.09, QED 0.29
Compound (SMILES): CN(C)CCOc1ccc(-c2cc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: PVCGXHDOMCSZCI-GKPLWNPISA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-Raf by fluorescene ligand binding assay
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 452.56, ALogP 5.48, HBA 5, HBD 2, PSA 73.74, QED 0.29
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)cc2)[nH]n1
InChIKey: LXEMRHOWAUQPHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.57, ALogP 5.26, HBA 5, HBD 3, PSA 103.01, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nc(Nc2ccsc2C(N)=O)c2cc[nH]c2n1
InChIKey: BDOARDSSTXIEQY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 625.78, ALogP 3.16, HBA 11, HBD 4, PSA 161.81, QED 0.22
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(-n2[nH]c(=O)c3ccccc32)c2cc[nH]c2n1
InChIKey: SOGQEYCMJSZFEE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 498.59, ALogP 3.87, HBA 8, HBD 3, PSA 107.1, QED 0.33
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(N2CCc3ccccc32)c2cc[nH]c2n1
InChIKey: PBRMEEVTCOKOPT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.62, ALogP 4.93, HBA 7, HBD 2, PSA 72.55, QED 0.4
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)c(F)c2)C1
InChIKey: CGLNKCUZVMEOBR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 485.57, ALogP 5.18, HBA 6, HBD 4, PSA 111.96, QED 0.27
Compound (SMILES): CCOC(=O)c1cc2c(-c3cn(CC)nc3-c3cccc(NC(=O)Nc4ccccc4)c3)ccnc2[nH]1
InChIKey: XSIYRNASQCOSNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf by fluorescence anisotropy binding assay
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 494.56, ALogP 5.93, HBA 6, HBD 3, PSA 113.93, QED 0.24
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(C(=O)O)cc23)c(-c2cccc(NC(=O)Nc3ccccc3)c2)n1
InChIKey: SZODMJYILAJCRL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf by fluorescence anisotropy binding assay
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 466.5, ALogP 5.46, HBA 5, HBD 4, PSA 124.93, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nn(CC3CCCO3)cc2-c2ccnc3[nH]ccc23)cc1
InChIKey: UVGSPPQDSXBTJW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 478.56, ALogP 5.92, HBA 5, HBD 3, PSA 96.86, QED 0.28
Compound (SMILES): O=C(c1no[n+]([O-])c1C(=O)c1csc2ccccc12)c1csc2ccccc12
InChIKey: VGVCAZDGILAXDP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.44, ALogP 4.2, HBA 7, HBD 0, PSA 87.11, QED 0.33
Compound (SMILES): c1ccc(Cn2cc(-c3ccc4[nH]nc(-c5cn(Cc6ccccc6)nn5)c4c3)nn2)cc1
InChIKey: VUWOSKCPLJROAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 432.49, ALogP 4.18, HBA 7, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(-c3ccnc(N)n3)cc2C(N)=O)c1C
InChIKey: JJJSCYSPSKBQAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.36, ALogP 2.44, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): CC1(C(=O)NCc2ccc(F)c(F)c2)Cc2c(-c3cccc(C(N)=O)c3)ccnc2O1
InChIKey: OEUWMDBBRJCSEO-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  498 nM (pChEMBL 6.302999973297119)
Descriptors: MW 423.42, ALogP 3.14, HBA 4, HBD 2, PSA 94.31, QED 0.66
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)csc1/N=C/C1C(=O)CCCC1=O
InChIKey: CDPKTHUSHRPDME-SSDVNMTOSA-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 399.47, ALogP 4.24, HBA 7, HBD 0, PSA 82.03, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: APUCFXHENVUXCY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 356.43, ALogP 4.3, HBA 3, HBD 3, PSA 83.8, QED 0.51
Compound (SMILES): NC(=O)CN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21
InChIKey: DQOUSLSVCJTTBK-ZCXUNETKSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 445.46, ALogP -0.15, HBA 8, HBD 1, PSA 127.73, QED 0.47
Compound (SMILES): CC1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2c(O)ccc3ccccc23)C1=O
InChIKey: SQJLJCPOOCTJPX-BRJLIKDPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.39, ALogP 3.95, HBA 5, HBD 2, PSA 91.23, QED 0.48
Compound (SMILES): COCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: HBZTVQKHXVDIDE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.77, ALogP 3.34, HBA 4, HBD 2, PSA 62.83, QED 0.56
Compound (SMILES): CCC(C)C(N)C1=NC(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC)CS1.[Zn+2]
InChIKey: UCRLQOPRDMGYOA-FCHFGNCGSA-L
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1422.72
Compound (SMILES): CC(C)(c1cc(Br)c(O)c(I)c1)c1cc(Br)c(O)c(I)c1
InChIKey: TWZVBMXTDSNZLS-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 637.87, ALogP 6.16, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): Br.O=C(O)Cc1sc(N/N=C\c2ccncc2)nc1-c1ccccc1
InChIKey: QLUCOJMJJGQMSE-XHFAFUTOSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.39, ALogP 3.28, HBA 6, HBD 2, PSA 87.47, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(OC)cc2O)nc1
InChIKey: HULXYYVBZIOKMK-DEDYPNTBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.48, ALogP 2.66, HBA 7, HBD 2, PSA 104.12, QED 0.53
Compound (SMILES): Oc1ccc(/C=N/n2c(S)nnc2C2CCCCC2)c(O)c1
InChIKey: FZOSBVTXMFUPRU-CXUHLZMHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 318.4, ALogP 2.91, HBA 7, HBD 3, PSA 83.53, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N/N=C(/CC(=O)c2cccs2)C(F)(F)F)cc1
InChIKey: GQOKUNOAZLYGSC-ZHZULCJRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.35, ALogP 3.98, HBA 4, HBD 1, PSA 58.53, QED 0.5
Compound (SMILES): COc1ccc(Nc2nccc(Nc3c(NC(C)C(C)(C)C)c(=O)c3=O)n2)cc1OC
InChIKey: RKKIDHHGKNGTQI-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.49, ALogP 3.42, HBA 9, HBD 3, PSA 114.47, QED 0.47
Compound (SMILES): N#CC(c1cccc(F)c1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: FCSSEUSXAZCKNE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  542 nM (pChEMBL 6.265999794006348)
Descriptors: MW 421.83, ALogP 5.03, HBA 4, HBD 0, PSA 58.68, QED 0.46
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1cccs1
InChIKey: XGQLTVYQXFFVHE-KPKJPENVSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 234.28, ALogP 2.41, HBA 4, HBD 1, PSA 54.6, QED 0.65
Compound (SMILES): CCOC(=O)/C=C(\C)Sc1cc(O)c2ccccc2c1O
InChIKey: ZWPCTBYNLWBREY-CSKARUKUSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 29824.7 nM (pChEMBL 4.53000020980835)
Descriptors: MW 304.37, ALogP 3.81, HBA 5, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): C/C(CCC1CC(C)(C)OC1=O)=N\NC(N)=S
InChIKey: XQIWHJKTANNQNU-NTUHNPAUSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 257.36, ALogP 1.32, HBA 4, HBD 2, PSA 76.71, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c(C(F)(F)F)c1
InChIKey: IHGUHCPMDSTTIW-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.31, ALogP 4.91, HBA 4, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CCCCc1ccc(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)cc1
InChIKey: IDAVKVYZTJHPDS-KGENOOAVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.42, ALogP 4.73, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): CC/N=c1\scc(-c2cccs2)n1/N=C/c1cc(OC)ccc1O
InChIKey: OWOYGCFFKYXLAG-PRUPWKLTSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.48, ALogP 3.8, HBA 7, HBD 1, PSA 59.11, QED 0.7
Compound (SMILES): CNCC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: NKEUPUJTVALZIK-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.56, ALogP 5.07, HBA 5, HBD 4, PSA 92.07, QED 0.33
Compound (SMILES): O=C(N/N=C/c1ccoc1)c1cc(O)cc(O)c1
InChIKey: JLQRYFLMVCLQEL-AWNIVKPZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 246.22, ALogP 1.45, HBA 5, HBD 3, PSA 95.06, QED 0.56
Compound (SMILES): Cc1ccc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2c1
InChIKey: YEKVTSRZMPLPFK-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 346.31, ALogP 4.6, HBA 3, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): Cc1ccccc1NC(=S)N/N=C/C(C)c1ccccc1
InChIKey: UHXCVXWAACRCRF-LDADJPATSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 297.43, ALogP 4.07, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ZGZFHMRTHMBODP-WOJGMQOQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.75, ALogP 2.82, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1[nH]nc2c1CCCC2
InChIKey: LKFJNKJXMSTYLX-MHWRWJLKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.32, ALogP 2.05, HBA 3, HBD 2, PSA 70.14, QED 0.66
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2
InChIKey: JGCITIHRFPNCEH-ANSQWYIGSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 620.75, ALogP 2.56, HBA 9, HBD 2, PSA 159.35, QED 0.37
Compound (SMILES): Cc1ccnc(SC2CC(=O)N(c3ccccc3)C2=O)n1
InChIKey: CCEISIZHLQOEQT-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 299.36, ALogP 2.21, HBA 5, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/c2cccc(O)c2)=C1O
InChIKey: WBEGPVKWECJALW-SSDVNMTOSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.37, ALogP 4.34, HBA 6, HBD 2, PSA 92.26, QED 0.52
Compound (SMILES): Cc1cc(C(C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)on1
InChIKey: OITIAVOTLKKNJJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  136 nM (pChEMBL 6.866000175476074)
Descriptors: MW 390.83, ALogP 4.05, HBA 6, HBD 0, PSA 84.71, QED 0.52
Compound (SMILES): COC(=O)c1ccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccccc2)cc1
InChIKey: GKAPNJNKGHGZTK-HZHRSRAPSA-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 424.48, ALogP 3.36, HBA 6, HBD 1, PSA 94.06, QED 0.34
Compound (SMILES): Cc1ccc2nc(CSc3ncc(C(F)(F)F)cc3Cl)cc(=O)n2c1
InChIKey: QNEVZOFUXQZYFE-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 67370 nM (pChEMBL 4.170000076293945)
Descriptors: MW 385.8, ALogP 4.36, HBA 5, HBD 0, PSA 47.26, QED 0.63
Compound (SMILES): Cc1ccc(N/N=C(/Sc2nnnn2-c2ccccc2)C(=O)c2ccccc2)cc1
InChIKey: PJDKOAHSAXFFTC-DARPEHSRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.49, ALogP 4.37, HBA 8, HBD 1, PSA 85.06, QED 0.17
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)c(OC)c1
InChIKey: NATUNDMISLRSHJ-YDZHTSKRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.4, ALogP 4.37, HBA 5, HBD 1, PSA 73.06, QED 0.42
Compound (SMILES): COc1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1O
InChIKey: LNYPORVAHOFKGG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.35, ALogP 3.38, HBA 7, HBD 4, PSA 116.6, QED 0.53
Compound (SMILES): CN1CCc2c(sc(/N=C/c3c[nH]c4ccccc34)c2C#N)C1
InChIKey: ZZRNSKNKGXSBFS-UFFVCSGVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.42, ALogP 3.84, HBA 4, HBD 1, PSA 55.18, QED 0.73
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NS(C)(=O)=O)cccc2C1=O
InChIKey: CUGBMLDXYRWSMY-PFPZSTESSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 567.71, ALogP 4.2, HBA 7, HBD 2, PSA 108.41, QED 0.38
Compound (SMILES): Nc1ccc2cc3ccc(N)cc3nc2c1.O=S(=O)(O)O
InChIKey: WSFHCKWLECYVBS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal GST-tagged SARS-CoV-2 Main protease by using MCA-AVLQSGFR(Dnp)-Lys-NH2 as fluorogenic substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 209.25, ALogP 2.55, HBA 3, HBD 2, PSA 64.93, QED 0.44
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIKey: JDINKGRJORULCQ-ZMOGYAJESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.49, ALogP 3.24, HBA 7, HBD 1, PSA 106.95, QED 0.34
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: SNBQNDVQCIVCRR-AFUMVMLFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.42, ALogP 4.37, HBA 4, HBD 1, PSA 67.24, QED 0.43
Compound (SMILES): Cc1cccc(C)c1NC(=S)N/N=C1\CC2CC=CC12
InChIKey: FCGGAAUHJYVYHQ-NBVRZTHBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.42, ALogP 3.54, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)ccc1O
InChIKey: OTWDAIRFMHKAMF-YDZHTSKRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 374.4, ALogP 4.45, HBA 5, HBD 2, PSA 84.06, QED 0.4
Compound (SMILES): CN1CCC(Oc2ccccc2N2CC(C(=O)O)CC2=O)CC1
InChIKey: IUKFSUHWFGBXBF-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.37, ALogP 1.6, HBA 4, HBD 1, PSA 70.08, QED 0.91
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)c1O
InChIKey: DGLXRWSEVVONPC-SRZZPIQSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.39, ALogP 2.65, HBA 5, HBD 3, PSA 99.6, QED 0.49
Compound (SMILES): Cc1ccc(C/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)cc1
InChIKey: RYQXNVNRWDONGY-AWQFTUOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.67, ALogP 5.22, HBA 2, HBD 2, PSA 48.38, QED 0.6
Compound (SMILES): CC1(N2CCC(c3ccccc3)CC2)CCN(C(=O)CNc2ncnc3cc(Cl)c(Cl)cc23)C1
InChIKey: KDZWQULRAJDBKP-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 498.46, ALogP 5.22, HBA 5, HBD 1, PSA 61.36, QED 0.52
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=S)Nc2ccccc2)cc1
InChIKey: DBXLEYQEESQUFP-CPNJWEJPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.43, ALogP 3.6, HBA 3, HBD 2, PSA 45.65, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: CKDGJQLBXUOVSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.29, ALogP 2.37, HBA 5, HBD 2, PSA 97.16, QED 0.66
Compound (SMILES): Nc1ccc(Sc2c3ccccc3nc3ccccc23)cc1
InChIKey: JYBPGFSVVDVWIC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 302.4, ALogP 5.12, HBA 3, HBD 1, PSA 38.91, QED 0.41
Compound (SMILES): c1cc(NC2CCCCC2)nc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: JLMARWBNDGMWGQ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 308.39, ALogP 3.84, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccco1
InChIKey: BZPVJMZUXXJLAP-UKTHLTGXSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 73800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 245.24, ALogP 3.02, HBA 5, HBD 1, PSA 80.67, QED 0.51
Compound (SMILES): Cc1cccn2c(/C=N/OCc3cccc(F)c3)c(-c3ccc(Cl)cc3)nc12
InChIKey: KDYRYTYEZDBVKN-DHRITJCHSA-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 393.85, ALogP 5.65, HBA 4, HBD 0, PSA 38.89, QED 0.32
Compound (SMILES): CCc1ccccc1Cn1ncc(Cl)c(Oc2ccc(OC)cc2)c1=O
InChIKey: HWVAHJIPOKOITB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  4620 nM (pChEMBL 5.335000038146973)
Descriptors: MW 370.84, ALogP 4.31, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccccc2F)s1
InChIKey: VEFHDXIQPDEWRC-MXOVAJDFSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 305.37, ALogP 1.8, HBA 3, HBD 1, PSA 49.93, QED 0.92
Compound (SMILES): CCn1c(SCC(=O)N/N=C(\C)c2ccncc2)nnc1-c1ccc(C)cc1
InChIKey: ZHJDPHWRMYAUDH-PXLXIMEGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.5, ALogP 3.3, HBA 7, HBD 1, PSA 85.06, QED 0.38
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIKey: PYXQMJSGJIJHJT-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.52, ALogP 5.3, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C\c2cccn2-c2ccccc2)nc1
InChIKey: AQMVXDKCKLFNEC-PDGQHHTCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.31, ALogP 3.23, HBA 6, HBD 1, PSA 85.35, QED 0.45
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cncc21
InChIKey: XCHWBXBDZRJVDP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.4, ALogP 4.88, HBA 5, HBD 3, PSA 97.86, QED 0.43
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(SC(F)F)cc2)o1
InChIKey: NQVIVKASMXXLDN-REZTVBANSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.38, ALogP 3.43, HBA 4, HBD 2, PSA 63.55, QED 0.38
Compound (SMILES): Oc1ccc(/C=N\Nc2nncc(-c3ccccc3)n2)cc1
InChIKey: VVCZGBVVALFMJF-YVLHZVERSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.31, ALogP 2.69, HBA 6, HBD 2, PSA 83.29, QED 0.57
Compound (SMILES): CC1=CN2CC(=O)NN=C2C=C1
InChIKey: WFHNZLFPQCGIRS-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 163.18, ALogP 0.21, HBA 3, HBD 1, PSA 44.7, QED 0.55
Compound (SMILES): O/N=C(/c1ccc(Cl)cc1)C1CC1c1ccccc1
InChIKey: WFQZPHNZEAURIF-VLGSPTGOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.75, ALogP 4.32, HBA 2, HBD 1, PSA 32.59, QED 0.5
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)C1COc2ccccc2O1
InChIKey: BEMZLCOGADPGKG-KEBDBYFISA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 321.34, ALogP 2.46, HBA 4, HBD 2, PSA 75.71, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3cccc4ccccc34)cc2)nc1
InChIKey: SFOWSFRAUJGEOT-AFUMVMLFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.42, ALogP 5.17, HBA 6, HBD 1, PSA 89.65, QED 0.26
Compound (SMILES): NC(=O)c1cc2c(Oc3cccc(F)c3)cncc2s1
InChIKey: TZSJMSZEKQGCBI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.3, ALogP 3.33, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): O=C(N/N=C\C=C\c1ccc([N+](=O)[O-])o1)c1cccs1
InChIKey: GHQRKQWRRAIQAB-QPUBNDFUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.29, ALogP 2.68, HBA 6, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): CS(=O)(=O)NCCOc1cncc(-c2ccc3cnccc3c2)c1
InChIKey: TWCARTFPHQNBPF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.41, ALogP 2.22, HBA 5, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): N#CCC(=O)N/N=C\c1ccccc1OC/C=C/c1ccccc1
InChIKey: LGKPJZFVLDXRFJ-OQTFOHMESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 319.36, ALogP 3.14, HBA 4, HBD 1, PSA 74.48, QED 0.63
Compound (SMILES): Clc1ccc(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)c(Cl)c1
InChIKey: XBRPAYKTIZZVTN-ZVHZXABRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.29, ALogP 5.84, HBA 4, HBD 0, PSA 37.97, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccccc2)cc1
InChIKey: DWXAPYADWDBIII-SFQUDFHCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.33, ALogP 2.52, HBA 3, HBD 1, PSA 44.7, QED 0.68