lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(C(=O)c3ccc(F)cc3)cc2)CC1
InChIKey: JUJHMOKRRJGJPV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 298.36, ALogP 2.81, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): NC(=NOCc1ccccc1)c1nonc1N
InChIKey: FTQOOUSCHVXMKQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 233.23, ALogP 0.49, HBA 6, HBD 2, PSA 112.55, QED 0.45
Compound (SMILES): Cc1ccccc1N1C(=O)c2cc([S+]([O-])ON)c(Cl)cc2NC1C
InChIKey: RECBNDOXLFOHMR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.84, ALogP 2.98, HBA 5, HBD 2, PSA 90.65, QED 0.64
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C)oc1ccccc12
InChIKey: KVMATNDBUSPOSM-VWLOTQADSA-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 545.01, ALogP 4.73, HBA 7, HBD 2, PSA 123.94, QED 0.29
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(NCc3ccccc3)n2)c1.O=C(O)C(=O)O
InChIKey: VTMJOAOSDMKRKU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.42, ALogP 4.38, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): CC1CC(C)CN(C(=S)SCc2nc(N)nc(Nc3ccccc3)n2)C1
InChIKey: UGTKQAOGUXSKKV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.57, ALogP 3.69, HBA 7, HBD 2, PSA 79.96, QED 0.77
Compound (SMILES): O=P1(NC2CCCC2)COc2ccccc2OC1
InChIKey: LCXSHJBMLXKABN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.26, ALogP 3.18, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(Cl)c1N1CCOCC1
InChIKey: JQLFYXGZIXZKCU-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.81, ALogP 3.1, HBA 6, HBD 1, PSA 93.94, QED 0.6
Compound (SMILES): CCc1cc2ccc(C)cc2nc1SCC(=O)c1ccc(NC(C)=O)cc1
InChIKey: JTDJWZGVDTZBJQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.5, ALogP 5.04, HBA 4, HBD 1, PSA 59.06, QED 0.48
Compound (SMILES): OC[C@@H]1[C@@H](c2ccc(Cl)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1
InChIKey: LCYDVASONUXCGX-NHCUHLMSSA-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 397.31, ALogP 5.36, HBA 3, HBD 1, PSA 35.83, QED 0.64
Compound (SMILES): O=C(Nc1nnc(C(F)(F)F)s1)c1cccnc1
InChIKey: HWBUIQQZXQVJLQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.23, ALogP 2.2, HBA 5, HBD 1, PSA 67.77, QED 0.91
Compound (SMILES): CCOC(=O)C1CCN(Cc2cccc(OC)c2)CC1
InChIKey: YEGQYRHQEFFFOS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.36, ALogP 2.47, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)c1
InChIKey: WWYYRYOASAVIDJ-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.43, ALogP 3.26, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CCCCN(CC)CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: DPIGXTLKHMMHAB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 512.7, ALogP 1.77, HBA 7, HBD 1, PSA 99.26, QED 0.43
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LRNHCUZSQWFFAZ-RQFJBILSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 559.64, ALogP 3.42, HBA 6, HBD 1, PSA 92.08, QED 0.45
Compound (SMILES): COc1cc(C=O)ccc1OCCCOc1ccccc1[N+](=O)[O-]
InChIKey: AWWQIGSBFWKANC-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.32, ALogP 3.26, HBA 6, HBD 0, PSA 87.9, QED 0.3
Compound (SMILES): O=C(NCCCN1CCOCC1)NC1CCCCC1
InChIKey: JHZKQAKELUFZQV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 269.39, ALogP 1.34, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br
InChIKey: QXIVABZZQOGIIA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 492.4, ALogP 3.93, HBA 7, HBD 2, PSA 102.05, QED 0.46
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)c1C
InChIKey: SWDKQXBDPKHAAP-UHFFFAOYSA-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 474.59, ALogP 4.43, HBA 8, HBD 2, PSA 114.19, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cccs1
InChIKey: RMWRICZCLIVQNF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.31, ALogP 3.7, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): O=C(/C=C(\O)c1ccccc1)c1ccccc1O
InChIKey: AOJIJXJCNKMEET-UVTDQMKNSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.26, ALogP 3.17, HBA 3, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): COC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1C
InChIKey: WPMSXDXXOPNQNP-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.41, ALogP 2.6, HBA 6, HBD 1, PSA 90.93, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc(C)c1Br
InChIKey: OOVJJFNIUMVXPZ-UHFFFAOYSA-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 419.32, ALogP 3.43, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2csc(C)n2)cc1
InChIKey: WAOBODQUKCCDML-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 312.42, ALogP 2.33, HBA 5, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): CCOC(=O)c1sc(NC(=S)NC(=O)C2CCCC2)cc1C
InChIKey: KMPSGVKDKZXFMM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.47, ALogP 3.24, HBA 5, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): Cc1cccc2sc(N(CCCN(C)C)C(=O)c3nc4ccccc4s3)nc12.Cl
InChIKey: ZFDDTDBYOYTMHZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.57, ALogP 4.81, HBA 6, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): CC[C@@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: VXMBPKHJLPOJCJ-IEBWSBKVSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 7451 nM (pChEMBL 5.130000114440918)
Descriptors: MW 381.41, ALogP 3.42, HBA 5, HBD 0, PSA 62.21, QED 0.81
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2nc3n(c(=O)c12)CCC3
InChIKey: GGIADHGUJICZBU-UHFFFAOYSA-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 394.5, ALogP 2.68, HBA 6, HBD 0, PSA 58.44, QED 0.67
Compound (SMILES): O=C(NCc1cccnc1)/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)S(=O)(=O)c1ccccc1
InChIKey: RCFYSZPTSHODKC-ZVHZXABRSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: Cell-based dose response high throughput screening assay to identify antagonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen.), 1510 (Primary screen.)]
Measurement: IC50 = 8814 nM (pChEMBL 5.050000190734863)
Descriptors: MW 513.4, ALogP 5.78, HBA 5, HBD 1, PSA 89.27, QED 0.32
Compound (SMILES): Fc1ccc(CSc2nnc(-c3cccs3)o2)cc1
InChIKey: PGFOZBCUYUGOMO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.36, ALogP 4.23, HBA 5, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CC(Nc1cc(N2CCN(C(=O)C(C)(C)C)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIKey: AOEUOUVVHBEYDQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.52, ALogP 4.46, HBA 5, HBD 1, PSA 78.72, QED 0.58
Compound (SMILES): O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(=O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1
InChIKey: ZEASWHWETFMWCV-UHFFFAOYSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 868.71, ALogP 4.18, HBA 20, HBD 13, PSA 351.12, QED 0.08
Compound (SMILES): CCc1ccc(NC(=O)c2cc(C(C)C)on2)cc1
InChIKey: RHXZTRGESMJZMO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.32, ALogP 3.61, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(N2CCOCC2)cc1
InChIKey: ZWSUKRZVFBKPAE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.38, ALogP 2.36, HBA 4, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cccc(N3CCCC3)c2)c1
InChIKey: XYKPIPMIOZMKLY-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.4, ALogP 3.56, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): COc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccccc3C)nc(C)c2C(=O)Nc2ccccc2)cc1OC
InChIKey: PHBXCQHBDGMLOV-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 552.66, ALogP 6.24, HBA 7, HBD 2, PSA 113.34, QED 0.24
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccccc1
InChIKey: KOUNOYCEOGJXJH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 215.23, ALogP 3.08, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CN1CCN(C(=O)CCN2C(=O)/C(=C\c3ccc(Cl)cc3Cl)SC2=S)CC1
InChIKey: NUMYQWAJZMLMOK-XNTDXEJSSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.41, ALogP 3.36, HBA 5, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cc2ccccc2o1
InChIKey: SWDCBWPLPFVRGE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.49, ALogP 4.65, HBA 4, HBD 1, PSA 65.79, QED 0.52
Compound (SMILES): O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(Br)o1
InChIKey: CULYXNUHBBNSRN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 385.65, ALogP 3.78, HBA 4, HBD 1, PSA 54.71, QED 0.87
Compound (SMILES): CC(C)CC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: LQCBPQRVUQRGKM-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.41, ALogP 2.74, HBA 4, HBD 2, PSA 88.41, QED 0.81
Compound (SMILES): O=C1c2ccccc2CC1Sc1nnc(-c2ccco2)c(-c2ccco2)n1
InChIKey: JUORODSGSQREAY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 375.41, ALogP 4.29, HBA 7, HBD 0, PSA 82.02, QED 0.53
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2c(c1)C(=O)N(C)C2=O
InChIKey: QHZXUVLSOBATNB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 399.43, ALogP 2.06, HBA 6, HBD 2, PSA 96.97, QED 0.6
Compound (SMILES): O=C(NC(=S)Nc1cccnc1Cl)c1ccc(F)cc1
InChIKey: YQWPGAHESDWAMO-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.75, ALogP 3, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): O=C(CSc1ncnc2c1cnn2CCc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIKey: WKYXPRYPDPMJBY-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.48, ALogP 4.82, HBA 6, HBD 1, PSA 72.7, QED 0.32
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)COc1ccccc1Cl
InChIKey: QEZOTBAYXYHNLD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.84, ALogP 3.02, HBA 5, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): O=C(NC(=S)N1CCCc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIKey: GGDMLFXFAABFCV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.39, ALogP 3.06, HBA 4, HBD 1, PSA 75.48, QED 0.52
Compound (SMILES): O=C(CSC1=NCCN1)c1ccccc1
InChIKey: QRDCPJGNSRARCL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 220.3, ALogP 1.56, HBA 4, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): O=C(Nc1cccnc1Cl)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: IDKCRNYMFZKQDG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.16, ALogP 4.3, HBA 4, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): Oc1ccc(F)cc1-c1cc(-c2ccc3c(c2)OCCO3)[nH]n1
InChIKey: TZSNULCNLNBRID-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.3, ALogP 3.36, HBA 4, HBD 2, PSA 67.37, QED 0.76
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)N(C)Cc4ccco4)c(O)c3c2)cc1
InChIKey: UCBKHPIWBJUKOE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 465.53, ALogP 4.17, HBA 6, HBD 2, PSA 112.74, QED 0.42
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)NCCN1CCc2ccccc2C1
InChIKey: JKCSDGKYNLTSEL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.43, ALogP 1.59, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): CN(C)c1ccc(C(=O)C(O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: SFMNUAWELJDMDE-UHFFFAOYSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 311.43, ALogP 3.97, HBA 3, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1
InChIKey: PDAZNMVZHNWPAZ-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.53, ALogP 3.14, HBA 7, HBD 1, PSA 86.11, QED 0.4
Compound (SMILES): C=CCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1
InChIKey: LETGZFJZWCNQCK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 530.37, ALogP 3.48, HBA 8, HBD 0, PSA 99.21, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)CSc2n[nH]c(-c3ccco3)n2)cc1C
InChIKey: TWPWIOPOTYHYES-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.38, ALogP 3.66, HBA 5, HBD 1, PSA 71.78, QED 0.57
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: LBBDQRSVGFIIQV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.39, ALogP 4.68, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): O=C1C(Cl)=C(NC2CCCCC2)C(=O)N1Cc1ccccc1
InChIKey: QXULVLRGWITVIC-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.8, ALogP 2.93, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CCOCC4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UZQLNPYFCMTPIG-OXSWOZIASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 640.78, ALogP 3.63, HBA 8, HBD 0, PSA 93.55, QED 0.33
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: PLBGSWLFKPTZDC-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 12120 nM (pChEMBL 4.920000076293945)
Descriptors: MW 453.59, ALogP 5.97, HBA 6, HBD 0, PSA 45.56, QED 0.35
Compound (SMILES): O=C(CC1(O)C(=O)Nc2ccccc21)c1ccccc1O
InChIKey: UAEJHGCEFAFLIJ-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.28, ALogP 1.8, HBA 4, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): O=C(NNc1c2ccccc2nc2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIKey: UZWYUGMPNWKWFC-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.48, ALogP 5.05, HBA 3, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)ccc21
InChIKey: VISULDLLULJZDC-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 373.41, ALogP 5.28, HBA 4, HBD 1, PSA 77.17, QED 0.39
Compound (SMILES): Cc1sc2nc(SCC(=O)NCc3ccco3)n(-c3ccccc3)c(=O)c2c1C
InChIKey: FEUMYZAQYLDEPS-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 425.54, ALogP 4.07, HBA 7, HBD 1, PSA 77.13, QED 0.37
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)c1
InChIKey: ZBLFMWVASJDGCD-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.47, ALogP 1.91, HBA 4, HBD 0, PSA 74.76, QED 0.74
Compound (SMILES): CCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1
InChIKey: LECIOHXAJRDKSY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 430.53, ALogP 3.19, HBA 5, HBD 1, PSA 92.78, QED 0.73
Compound (SMILES): CN(c1ccc(C(=O)NCCc2ccccc2)cc1)S(C)(=O)=O
InChIKey: YLFUOJFVQKNVIJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.43, ALogP 2.05, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ncccn2)CC1
InChIKey: XPARFXDZJDAYBU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.46, ALogP 1, HBA 7, HBD 1, PSA 104.19, QED 0.61
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)N3CCCC3)nc3nnc(C)c-3c2N)c1
InChIKey: OJJUYHJBMRFQPT-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.49, ALogP 2.68, HBA 7, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): CCN(CC1CCCO1)C(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1
InChIKey: ZDGMFXRCSYVCDL-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.88, ALogP 4.16, HBA 5, HBD 0, PSA 64.8, QED 0.71
Compound (SMILES): CCCOc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1OCC
InChIKey: IGLWYENOVKGELZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 418.52, ALogP 3.7, HBA 7, HBD 0, PSA 77.43, QED 0.63
Compound (SMILES): Cc1ccn(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: YFSGTGJLLRVDJS-UHFFFAOYSA-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 203.2, ALogP 2.09, HBA 4, HBD 0, PSA 60.96, QED 0.55
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3C(=O)c4ccccc4S3(=O)=O)cc12
InChIKey: XMDIAWCSEKKNMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.52, ALogP 2.25, HBA 8, HBD 1, PSA 115.14, QED 0.52
Compound (SMILES): Cc1cccc(-n2ncc3c(NC4CCCCC4)ncnc32)c1
InChIKey: LVCYPOWUAJICJV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.4, ALogP 3.87, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): O=C1C2C(C(=O)N1Cc1ccco1)C1C=CC2C12CC2
InChIKey: MYKWNNSRMQLNSO-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 1.98, HBA 3, HBD 0, PSA 50.52, QED 0.61
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NLPPRZFTFSBKLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.34, ALogP 3.04, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): CCCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: JFIDNVVMCZCIKA-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.99, ALogP 2.6, HBA 8, HBD 0, PSA 68.3, QED 0.51
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: FOMQCSCCKRHSED-UHFFFAOYSA-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 431.49, ALogP 2.92, HBA 6, HBD 1, PSA 71.11, QED 0.59
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: XLOGHENHNSKHQM-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1310 nM (pChEMBL 5.882999897003174)
Descriptors: MW 318.76, ALogP 3.61, HBA 3, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): c1cc2c(cc1C1CCCCC1)c1c3n2CCN=C3CCC1
InChIKey: OVCCKTVJNGWECO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.43, ALogP 4.83, HBA 2, HBD 0, PSA 17.29, QED 0.72
Compound (SMILES): CCn1c(COc2ccccc2OC)nc2ccccc21
InChIKey: OBRZBXSLWYFEJS-UHFFFAOYSA-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 282.34, ALogP 3.64, HBA 4, HBD 0, PSA 36.28, QED 0.72
Compound (SMILES): O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: XILVEPYQJIOVNB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.34, ALogP 3.61, HBA 5, HBD 2, PSA 67.79, QED 0.55
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)c(OC)c1
InChIKey: WNNQQTBGGSFABT-UHFFFAOYSA-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 508.53, ALogP 1.5, HBA 9, HBD 1, PSA 121.22, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1-n1cnnn1
InChIKey: GWTPSWIFHBAOQY-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 440.53, ALogP 2.15, HBA 7, HBD 1, PSA 110.08, QED 0.63
Compound (SMILES): CC1(C)Cc2ccccc2/C(=C/C(=O)N2CCCCCC2)N1.Cl
InChIKey: MNFJKUATIMDFKM-VSORCOHTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.43, ALogP 3.35, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCc2ccccc2)n(C)c1=O
InChIKey: CBISAXWWKWSWAO-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.54, ALogP 1.23, HBA 9, HBD 0, PSA 98.51, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)Nc2ncccc2C)cc1
InChIKey: SFBFYKZLHBKOQP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.29, ALogP 3.04, HBA 3, HBD 2, PSA 63.25, QED 0.89
Compound (SMILES): CN(C)CCNc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3
InChIKey: HLTIZFQGEAGFII-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.59, ALogP 3.66, HBA 8, HBD 1, PSA 66.41, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: HIBBBRZWVAIWJL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.48, ALogP 4.17, HBA 4, HBD 2, PSA 92.5, QED 0.68
Compound (SMILES): C1CCCCC1.OCCN1CCN(C2Cc3cc(Cl)ccc3Sc3ccc(Cl)cc32)CC1
InChIKey: GPCWCUHXAQMBHZ-UHFFFAOYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 493.54