lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc4c(c3)OCO4)S2)cc1
InChIKey: KNPXTNYKJNPNTR-XDOYNYLZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.46, ALogP 3.01, HBA 7, HBD 1, PSA 89.46, QED 0.83
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(CC(=O)N(c3ccccc3)c3ccccc3)c2=O)cc1
InChIKey: ILSILPQZMWGNOT-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 461.91, ALogP 5.06, HBA 6, HBD 0, PSA 73.66, QED 0.38
Compound (SMILES): CCOC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2O)sc(C)c1C
InChIKey: UYJIFFBOCONFHH-CAOOACKPSA-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 348.38, ALogP 3.91, HBA 7, HBD 1, PSA 102.03, QED 0.38
Compound (SMILES): Sc1nnc(-c2cccs2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: XUABPJVSOFIUNS-OEAKJJBVSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7781 nM (pChEMBL 5.110000133514404)
Descriptors: MW 428.55, ALogP 5.03, HBA 8, HBD 1, PSA 60.89, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cn[nH]c5)cnc(N)c34)cc2)c1
InChIKey: UGEJLCNSVIVALC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.53, ALogP 5.89, HBA 5, HBD 4, PSA 108.72, QED 0.28
Compound (SMILES): CC(C)n1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4occn34)cc21
InChIKey: YMSZHISTTIUBDG-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 379.37, ALogP 4.87, HBA 6, HBD 0, PSA 61.15, QED 0.45
Compound (SMILES): CN(C)C1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: XUFLBSMTYMFOQH-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.89, ALogP 3.96, HBA 5, HBD 2, PSA 69.73, QED 0.68
Compound (SMILES): Nc1nccc2cnc(-c3ccccc3)n12
InChIKey: NUJBDRXQVQPKQC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 210.24, ALogP 1.98, HBA 4, HBD 1, PSA 56.21, QED 0.67
Compound (SMILES): O=C(N/N=C1\CC(c2ccccc2)Oc2ccccc21)c1cccnc1
InChIKey: QBHBTIYFDZZHPR-PTGBLXJZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.39, ALogP 3.74, HBA 4, HBD 1, PSA 63.58, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)c2c(N)noc12
InChIKey: MTCHQDWUHQADSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.38, ALogP 5.01, HBA 5, HBD 3, PSA 102.41, QED 0.44
Compound (SMILES): Cc1ccc(-c2nc3cc(NC(=O)c4cccs4)ccc3[nH]2)o1
InChIKey: ABLAYCWAIMCBKF-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 42440 nM (pChEMBL 4.369999885559082)
Descriptors: MW 323.38, ALogP 4.45, HBA 4, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2c(-c3ccc4[nH]nc(N)c4c3)nnn2Cc2ccccc2)cc1
InChIKey: VEXYJVKMGKPGRV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.5, ALogP 4.18, HBA 6, HBD 2, PSA 88.65, QED 0.45
Compound (SMILES): COc1cccc(/C=N/NC(=S)NCc2ccco2)c1OC
InChIKey: LKSVCIZTFNRRMT-RQZCQDPDSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.39, ALogP 2.29, HBA 5, HBD 2, PSA 68.02, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)c1ccc2nc3[nH]c4ccccc4c3nc2c1
InChIKey: XUGXUDSTKPTWNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.38, ALogP 3.79, HBA 3, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): CC(C)CC(CO)NC(=O)C=Cc1cnc(N)c2ccccc12
InChIKey: QCBXPKZNRQQCPS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.4, ALogP 2.35, HBA 4, HBD 3, PSA 88.24, QED 0.71
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccc2c(c1)OCCO2
InChIKey: MVKGZJGWPVNOCW-LICLKQGHSA-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 283.29, ALogP 1.62, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1C(=O)N/N=C/c1ccncc1)c1ccccc1
InChIKey: YFDHVYHGPCYEBQ-HYARGMPZSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.37, ALogP 3.1, HBA 4, HBD 2, PSA 83.45, QED 0.55
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2OC(F)(F)C(F)F)c1O
InChIKey: SPYQUUZBXVDPJN-NUGSKGIGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.33, ALogP 2.73, HBA 6, HBD 3, PSA 109.25, QED 0.27
Compound (SMILES): CCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: QYGMZFLXMWJYRJ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.58, ALogP 5.5, HBA 5, HBD 1, PSA 91.02, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2O)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: PIBKDRFHWOZXHE-WOJGMQOQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.42, ALogP 1.47, HBA 9, HBD 3, PSA 154.6, QED 0.27
Compound (SMILES): NC(=O)c1ccccc1/N=C/c1ccc2ccccc2c1
InChIKey: FKWKKXVFFOONMY-UDWIEESQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.32, ALogP 3.69, HBA 2, HBD 1, PSA 55.45, QED 0.73
Compound (SMILES): O=c1/c(=C\c2ccco2)sc2n1CCCN=2
InChIKey: PVYYCXYSLCZRJA-VQHVLOKHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.28, ALogP 0.35, HBA 5, HBD 0, PSA 47.5, QED 0.71
Compound (SMILES): CC1CCCCC1N(C(=O)c1cc(C2CC2)on1)C1CCCCC1C
InChIKey: XVWDFPZSRGALNR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at S1P2 receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.5, ALogP 5.15, HBA 3, HBD 0, PSA 46.34, QED 0.76
Compound (SMILES): Fc1ccc(-c2ccc3nccn3n2)cn1
InChIKey: NXZDRKHGBLONPM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 214.2, ALogP 1.93, HBA 4, HBD 0, PSA 43.08, QED 0.58
Compound (SMILES): Cc1n[nH]c(C)c1Sc1ccccc1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIKey: NACPBYJBSRNCOT-AWQFTUOYSA-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 402.86, ALogP 5.2, HBA 6, HBD 2, PSA 104.41, QED 0.35
Compound (SMILES): Cc1ccc2cc(/C=N/Nc3ccc(C(=O)O)cc3)c(Cl)nc2c1
InChIKey: XJPNIWDXMLPHAE-KEBDBYFISA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.78, ALogP 4.34, HBA 4, HBD 2, PSA 74.58, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cccnc3)cc12
InChIKey: HXESDBWWDYJEJQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP 2.93, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1c(-c2c(F)cccc2Cl)noc1C
InChIKey: HOBSIHMXRZQPFM-MHTZHOPKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 578, ALogP 4.98, HBA 9, HBD 0, PSA 121.06, QED 0.21
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2
InChIKey: ITOQTIMWYHMGKJ-GIJQJNRQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.31, ALogP 1.95, HBA 6, HBD 1, PSA 78.38, QED 0.69
Compound (SMILES): NC(COc1cncc(-c2ccc3c(c2)CC(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: ORUUEFDGYYTXAF-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.47, ALogP 3.67, HBA 4, HBD 3, PSA 93.03, QED 0.46
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2c(F)cc(F)cc12
InChIKey: KGCRKAITGGKXHI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.26, ALogP 2.95, HBA 4, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): CCn1c2ccccc2c2cc(/N=C3\SC(CC(=O)Nc4ccccc4OC)C(=O)N3CCOC)ccc21
InChIKey: RIHRMIMDCUBCTG-FLWNBWAVSA-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 530.65, ALogP 5.43, HBA 7, HBD 1, PSA 85.16, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2Cc2ccco2)cc1
InChIKey: VWYKBRYDSJBXQE-MRCUWXFGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.44, ALogP 2.75, HBA 9, HBD 0, PSA 100.1, QED 0.58
Compound (SMILES): CCn1c(C)cs/c1=N/C(=O)c1ccccc1O
InChIKey: MIJZDGIXNWSXRQ-BUHFOSPRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.33, ALogP 2.32, HBA 4, HBD 1, PSA 54.59, QED 0.9
Compound (SMILES): CCCCCOc1ccc(Br)cc1/C(C)=N/NC1=NCCN1
InChIKey: GORYSNULXHXGCZ-UDWIEESQSA-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 367.29, ALogP 3.29, HBA 5, HBD 2, PSA 58.01, QED 0.44
Compound (SMILES): COCCNC(=S)N/N=C1\CC(C)CC(C)(C)C1
InChIKey: XNRQGFRCISDTHB-RVDMUPIBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.43, ALogP 2.3, HBA 3, HBD 2, PSA 45.65, QED 0.47
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/c1cccc2ncccc12
InChIKey: YYVFNCNQIMUTPA-AWQFTUOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  4739.35 nM (pChEMBL 5.323999881744385)
Descriptors: MW 406.08, ALogP 5.22, HBA 3, HBD 1, PSA 45.48, QED 0.59
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/c3cccc(OC)c3O)c2c1
InChIKey: AULQYWKIJVZYFH-RGVLZGJSSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.38, ALogP 3.71, HBA 6, HBD 2, PSA 75.97, QED 0.55
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2ccc(Cl)cc12
InChIKey: BOVQIKHARODWQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.73, ALogP 4.95, HBA 3, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): Nc1ncnc2scc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: RYAVJHIPOWNWDE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.43, ALogP 4.58, HBA 5, HBD 3, PSA 92.93, QED 0.5
Compound (SMILES): Cc1nn(C)c2sc3c(=O)[nH]cnc3c12
InChIKey: YCVWBBWJVCFSQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 220.26, ALogP 1.18, HBA 5, HBD 1, PSA 63.57, QED 0.62
Compound (SMILES): CC(/C=N/NC(=O)CSc1nc2ccccc2n1C)=C\c1ccco1
InChIKey: VOXZZYNZOIIPRV-MINACNRQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.44, ALogP 3.46, HBA 6, HBD 1, PSA 72.42, QED 0.42
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CCN)c3cncc(-c4ccc5cnccc5c4)c3)cccc12
InChIKey: XMFUGSRATNLPRM-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 497.62, ALogP 4.67, HBA 6, HBD 1, PSA 92.42, QED 0.35
Compound (SMILES): CCN1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: TVENGSGQLJMALI-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 522.65, ALogP 3.61, HBA 8, HBD 2, PSA 106.17, QED 0.57
Compound (SMILES): CCCC(=O)Nc1n[nH]c2nc3ccccc3cc12
InChIKey: OROAFGSTGRDOFR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 254.29, ALogP 2.85, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): C(=C/c1ccccc1)\C=N\Nc1nc2ccccc2[nH]1
InChIKey: KPJPSAJGKAYSMB-YIERNNEGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.32, ALogP 3.67, HBA 3, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): CCCCCCCCC/C(=N\O)c1ccccn1
InChIKey: BQLQVZJEOAXVOR-BMRADRMJSA-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 248.37, ALogP 4.4, HBA 3, HBD 1, PSA 45.48, QED 0.3
Compound (SMILES): Cc1c(/N=C/C=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: CUIJFGBJFDLIGS-VUPRMNMUSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.39, ALogP 3.9, HBA 4, HBD 0, PSA 39.29, QED 0.67
Compound (SMILES): O=C1NS(=O)(=O)c2ccc(Cl)cc21
InChIKey: WGKQCRDCROUYLI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 217.63, ALogP 0.77, HBA 3, HBD 1, PSA 63.24, QED 0.7
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N/N=C/c2ccccc2)n1
InChIKey: YOHYDILJABSZKI-CPNJWEJPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.35, ALogP 3.9, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): CC(C)(CO)CCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: NIUJTENHSPPCKO-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 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 358.87, ALogP 4.49, HBA 4, HBD 3, PSA 73.83, QED 0.43
Compound (SMILES): CC/C(=N\CCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12)C1=C(O)CC(c2ccccc2)CC1=O
InChIKey: QOOSVIVIJUCMBG-DFKUXCBWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 484.52, ALogP 6.73, HBA 4, HBD 2, PSA 74.68, QED 0.37
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCCNS(C)(=O)=O)c3)cc12
InChIKey: CYLYPHIGBMPKCK-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 346.41, ALogP 1.86, HBA 5, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): O=C(C=Cc1ccc(Br)cc1)Nc1cccc2cnccc12
InChIKey: HEWSYCQXZBBREJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.22, ALogP 4.65, HBA 2, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CC(C)(C(N)=O)n1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: BIKYDWLMTPRSQL-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 529.6, ALogP 5.41, HBA 7, HBD 4, PSA 140.95, QED 0.23
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12
InChIKey: JOZVIIBGWDNLRM-OGLMXYFKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.47, ALogP 5.83, HBA 6, HBD 1, PSA 110.63, QED 0.19
Compound (SMILES): Cc1cccc(/C=N/c2ccccc2C(N)=O)c1
InChIKey: QMEURLHUGAKGMD-LICLKQGHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 238.29, ALogP 2.84, HBA 2, HBD 1, PSA 55.45, QED 0.82
Compound (SMILES): COCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1ccc(O)cc1
InChIKey: ROJCSRSPTAAPQP-HZTCSPLSSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 438.51, ALogP 3.07, HBA 8, HBD 2, PSA 97.44, QED 0.46
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1
InChIKey: XHTIDIACWSSMPW-SSDVNMTOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 424.92, ALogP 4.36, HBA 6, HBD 2, PSA 87.96, QED 0.37
Compound (SMILES): Cn1c(/C=N/NC(=O)c2ccccc2)nc2ccccc21
InChIKey: OHPKQUIUYBYMAZ-GZTJUZNOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.31, ALogP 2.34, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): CCCOc1ccc(NC(=O)C2CC(=O)N=C(N/N=C(C)/C=C/c3ccc(N(C)C)cc3)S2)cc1
InChIKey: IFHKKRVUCWHOFP-HGHDFTHHSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 493.63, ALogP 4.55, HBA 7, HBD 2, PSA 95.39, QED 0.39
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1C
InChIKey: XDDCWRDHDZXOCH-SSZFMOIBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.41, ALogP 3.33, HBA 7, HBD 3, PSA 141.09, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(CCC3CCCCC3)CC2)cc1[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: XOZSNRAMJJLMMU-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  3320 nM (pChEMBL 5.479000091552734)
Descriptors: MW 481.57, ALogP 2.27, HBA 8, HBD 0, PSA 127.13, QED 0.31
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1cccs1
InChIKey: PTLJVBDFPNTYKO-VOTSOKGWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.33, ALogP 3.47, HBA 6, HBD 1, PSA 81.47, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccco2)cc1
InChIKey: KKNZPYUITYVVIJ-VULFUBBASA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.36, ALogP 5.09, HBA 6, HBD 1, PSA 90.13, QED 0.21
Compound (SMILES): O=C1/C(=N\S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)=C(O)c2ccccc21
InChIKey: UUXBKHWWHUAOGR-JXAWBTAJSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.78, ALogP 3.09, HBA 6, HBD 1, PSA 126.94, QED 0.63
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCCN)c3)cc12
InChIKey: ZYTFPHRVOZXPGZ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 268.32, ALogP 2.27, HBA 4, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(-c2ccc(Br)cc2)o1
InChIKey: GTHWUVQAUAWLDV-VCHYOVAHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.27, ALogP 3.69, HBA 3, HBD 2, PSA 49.56, QED 0.37
Compound (SMILES): O=C(c1cc(C2CC2)on1)N(C1CCCCC1)C1CCOCC1
InChIKey: VCKBQXZZHJAFAK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Sphingosine 1-Phosphate Receptor 4 (S1P4) agonist assay. (Class of assay: confirmatory) 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.42, ALogP 3.51, HBA 4, HBD 0, PSA 55.57, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cn1
InChIKey: TWOILHVVKFJWAD-YVNNLAQVSA-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 374.23, ALogP 4.72, HBA 4, HBD 1, PSA 67.49, QED 0.53
Compound (SMILES): CCN(CC)CCN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1
InChIKey: GRWCSHLMMBJFNK-DBSKITMISA-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 489, ALogP 5.2, HBA 7, HBD 0, PSA 88.28, QED 0.27
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2cccc(O)c2O)c1
InChIKey: CWKYUMNBGJJWCO-XDHOZWIPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.45, ALogP 1.89, HBA 6, HBD 3, PSA 119.3, QED 0.38
Compound (SMILES): N#Cc1ccc(-c2ccncc2)cc1NCc1ccccc1
InChIKey: GWXPHWSUMLUDPO-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.35, ALogP 4.23, HBA 3, HBD 1, PSA 48.71, QED 0.78
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1
InChIKey: ASOBSKNWRJNQBK-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.96, ALogP 4.64, HBA 7, HBD 3, PSA 85, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccc2ccccc2c1O)c1ccc(F)cc1
InChIKey: LQAZRKSHDVHFCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 317.34, ALogP 3.49, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N\c1ccc(O)cc1
InChIKey: CDVDIGKZZQTXMT-DTQAZKPQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.25, ALogP 2.98, HBA 6, HBD 2, PSA 109.1, QED 0.56
Compound (SMILES): NC(=O)c1cccc2c1Nc1nnc(Cl)cc1C(=O)N2
InChIKey: RXVOXSGTUROJOL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.68, ALogP 1.54, HBA 5, HBD 3, PSA 110, QED 0.74
Compound (SMILES): Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Br)cc1
InChIKey: POODDBZLVKBOKF-CAOOACKPSA-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 351.27, ALogP 3.02, HBA 3, HBD 2, PSA 55.34, QED 0.51
Compound (SMILES): Oc1cccc(/C=N/Nc2ccc(Cl)nn2)c1O
InChIKey: SYVPIQIITOFGEJ-AWNIVKPZSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 264.67, ALogP 1.99, HBA 6, HBD 3, PSA 90.63, QED 0.45
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2C2CCCCC2)c1O
InChIKey: SVWDVWLJYCTONR-LICLKQGHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.43, ALogP 3.21, HBA 7, HBD 2, PSA 72.53, QED 0.67
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2cc3c(OC)c(OC)ccc3[nH]2)c1
InChIKey: GPENIIFDIDZPRT-SRZZPIQSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.4, ALogP 2.97, HBA 6, HBD 2, PSA 94.17, QED 0.48
Compound (SMILES): Cc1c(F)c(N2CCC(N)C2)nc2[nH]cc(C(=O)O)c(=O)c12
InChIKey: DKDZXPOLPBFKGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.3, ALogP 0.61, HBA 5, HBD 3, PSA 112.31, QED 0.75
Compound (SMILES): COC(=O)N/N=C\c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1
InChIKey: JXBMFYPRXAHSOX-FMQZQXMHSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 347.59, ALogP 4.6, HBA 4, HBD 1, PSA 63.83, QED 0.5
Compound (SMILES): CN(C)CC(C)(C)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3occn23)n1
InChIKey: CDZPSYGUMJXDLL-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 408.48, ALogP 4.19, HBA 7, HBD 1, PSA 71.49, QED 0.49
Compound (SMILES): Nc1nnc2cncc(Cl)n12
InChIKey: BGLCATULDGAIDO-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 169.58, ALogP 0.36, HBA 5, HBD 1, PSA 69.1, QED 0.62
Compound (SMILES): O=c1[nH]c2sccc2c2nc(-c3ccncc3)nn12
InChIKey: RYSOFKOEVPNDDI-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.29, ALogP 1.69, HBA 6, HBD 1, PSA 75.94, QED 0.57
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2sccc2OCc2ccc(F)cc2)cc1OC
InChIKey: FJBLVLHKEHPSCR-FSJBWODESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.46, ALogP 4.25, HBA 6, HBD 1, PSA 69.15, QED 0.44
Compound (SMILES): CCCCOc1ccc(-c2nc(/C=N/c3nccs3)c(O)o2)cc1
InChIKey: QSXVMWZJGVDGJR-YBFXNURJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.41, ALogP 4.43, HBA 7, HBD 1, PSA 80.74, QED 0.51
Compound (SMILES): NC(COc1cc(C=Cc2ccncc2)cnc1Cl)Cc1c[nH]c2ccccc12
InChIKey: AQDWLHMFJHACCX-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.9, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): Oc1nccc(N/N=C/c2ccccc2)n1
InChIKey: SRKBJLDBDOXUKE-MDWZMJQESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 214.23, ALogP 1.63, HBA 5, HBD 2, PSA 70.4, QED 0.6
Compound (SMILES): Oc1c(Br)cc(Br)c(/C=N/n2c(S)nnc2-c2ccccc2)c1Br
InChIKey: ZEZCBQRHYPXYGH-FBCYGCLPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 533.04, ALogP 5.11, HBA 6, HBD 2, PSA 63.3, QED 0.36
Compound (SMILES): COC(=O)C(/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Cl)c1
InChIKey: NCOBZTIUAMFQRW-KEBDBYFISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 405.79, ALogP 2.72, HBA 7, HBD 1, PSA 120.13, QED 0.31
Compound (SMILES): CN(C)/C=N/c1ccc2[nH]c3c4ccccc4nc-3cc2c1
InChIKey: BUOHSGJGAWUXEO-YBFXNURJSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 288.35, ALogP 4.04, HBA 2, HBD 1, PSA 44.28, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: KSMBRGBSUIRMHW-LFIBNONCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.32, ALogP 3.78, HBA 5, HBD 0, PSA 71.88, QED 0.46
Compound (SMILES): CCOC(=O)C/C(=N\Nc1ncnc2ccccc12)c1ccccc1
InChIKey: LUPPDGTURPREON-OQKWZONESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP 3.4, HBA 6, HBD 1, PSA 76.47, QED 0.42
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Cl)=C/c2ccccc2)[nH]n1
InChIKey: CVABTOKHXBADGM-BXOFLPTQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.83, ALogP 3.38, HBA 6, HBD 2, PSA 71.75, QED 0.56
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: IJXZAQYYRYKEHA-WOJGMQOQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.24, ALogP 3.65, HBA 4, HBD 1, PSA 57.84, QED 0.63
Compound (SMILES): Cc1cc(C)nc(/N=c2/ssnc2Cl)c1
InChIKey: AVDSFLMZEWGWOV-FMIVXFBMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.77, ALogP 3.1, HBA 5, HBD 0, PSA 38.14, QED 0.74
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1Br)Nc1ccccc1
InChIKey: BIOLJPLPUJUMME-VULFUBBASA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 492.33, ALogP 4.98, HBA 5, HBD 2, PSA 92.93, QED 0.28
Compound (SMILES): C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccco1
InChIKey: STRICHMHWSJWTB-OQLLNIDSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 272.26, ALogP 2.16, HBA 5, HBD 1, PSA 73.06, QED 0.69