lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2cc(OCC(=O)O)ccc2n1C
InChIKey: REAUDJIOJPUNBG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 219.24, ALogP 1.95, HBA 3, HBD 1, PSA 51.46, QED 0.86
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)NCc4ccccn4)cc23)c1
InChIKey: ZCXNBIFNYDXBBK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.46, ALogP 3.64, HBA 6, HBD 1, PSA 69.04, QED 0.58
Compound (SMILES): NC(=O)SCC(=O)Nc1ccccc1C(=O)O
InChIKey: NWUAPELPCMQTDN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 254.27, ALogP 1.14, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): Cc1cc(O)nc(SCc2nc3ccccc3n2Cc2ccccc2)n1
InChIKey: BMJMRZMZAXIQBU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.46, ALogP 4.18, HBA 6, HBD 1, PSA 63.83, QED 0.43
Compound (SMILES): O=c1c2c3c(sc2nc2n1CCC2)CCCCC3
InChIKey: QFCQWIHMPJWSGI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.36, ALogP 2.67, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: RVNVBPMAPWNNBM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.59, ALogP 2.58, HBA 5, HBD 2, PSA 115.89, QED 0.62
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1c(C)[nH]c2ccccc12
InChIKey: BUTTXGBFLRVHJZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.43, ALogP 3.21, HBA 4, HBD 2, PSA 105.1, QED 0.51
Compound (SMILES): O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CCN(C2CCCCC2)C(=O)C1
InChIKey: RDSXGNGLHUGCTJ-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 419.43, ALogP 3.15, HBA 5, HBD 0, PSA 75.88, QED 0.74
Compound (SMILES): CC1(C)Cc2c(C#N)c(SCCOc3ccccc3)nc(N3CCOCC3)c2CO1
InChIKey: VEHUXZJCQVAXBE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.55, ALogP 3.81, HBA 7, HBD 0, PSA 67.61, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1
InChIKey: NBAAOQKGSHGZHQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.47, ALogP 2.88, HBA 8, HBD 2, PSA 114.17, QED 0.46
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: JPXIIKXNJVQOJA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.46, ALogP 2.4, HBA 5, HBD 1, PSA 92.78, QED 0.7
Compound (SMILES): C/C(Cl)=C\Cn1c(Nc2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: AGPXDKZLKIFABY-FMIVXFBMSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.84, ALogP 2.63, HBA 7, HBD 1, PSA 73.85, QED 0.76
Compound (SMILES): COc1cccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccnc2)c1OC
InChIKey: NJLHMMFSBDAMBF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.36, ALogP 2.2, HBA 6, HBD 3, PSA 109.78, QED 0.63
Compound (SMILES): COc1ccc(CCNC(=O)CSc2ccc(-c3ccco3)nn2)cc1OC
InChIKey: IQKUDSFMQJYTGY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.47, ALogP 3.2, HBA 7, HBD 1, PSA 86.48, QED 0.55
Compound (SMILES): CCCCOc1[nH]cnc2c3ccccc3nc1-2
InChIKey: SXTFRJHIQBGQEV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.29, ALogP 3.24, HBA 3, HBD 1, PSA 50.8, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1
InChIKey: UKRUTNWWHDVLLA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.62, ALogP 4.19, HBA 4, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: XBYIURBZCISFOJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.91, ALogP 3.06, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1ccco1
InChIKey: CFENZAQTXHOLFI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.82, ALogP 5.46, HBA 4, HBD 1, PSA 55.13, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: QXPLTVAEUPLTJT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 492.62, ALogP 5.57, HBA 4, HBD 2, PSA 92.34, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2cccs2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: FAMKTXRFSGOAAK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.55, ALogP 5.14, HBA 6, HBD 1, PSA 87.79, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccnc2)C3=O)cc1
InChIKey: GYIDEMIYLSMCMO-JAIQZWGSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.42, ALogP 3.47, HBA 7, HBD 0, PSA 91.79, QED 0.47
Compound (SMILES): CCn1c(SCC(=O)n2c(C)c(C)c3ccccc32)nnc1-c1ccco1
InChIKey: VZVJKBVCESNBSY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.47, ALogP 4.56, HBA 7, HBD 0, PSA 65.85, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1
InChIKey: NKKCXBGEIIUTCG-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.43, ALogP 4.79, HBA 4, HBD 1, PSA 55.13, QED 0.58
Compound (SMILES): CC(=O)N1CC(=O)N(c2ccccc2)C1=O
InChIKey: FKJCEETZQTXSHE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 218.21, ALogP 1, HBA 3, HBD 0, PSA 57.69, QED 0.66
Compound (SMILES): CC(C)CCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2cccs2)n1
InChIKey: CZMWCORXKCJLBZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.56, ALogP 2.32, HBA 9, HBD 1, PSA 111.47, QED 0.48
Compound (SMILES): O=C(Cc1coc2cc3c(cc12)CCC3)NC1CCCCCCC1
InChIKey: TVQBDABJTMQKMM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.45, ALogP 4.69, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccccc1
InChIKey: WOYVLOFPDMZNNW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 269.74, ALogP 3.77, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1
InChIKey: ZGNWKRLGYCHTLT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.49, ALogP 3.54, HBA 5, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): CN(Cc1ccccc1)C(=C(Cl)Cl)/C(=C1/NCCN1C)[N+](=O)[O-]
InChIKey: RRMWCFQMKNEBAM-FYWRMAATSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.24, ALogP 2.75, HBA 5, HBD 1, PSA 61.65, QED 0.65
Compound (SMILES): O=C(COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)NCC1CCCO1
InChIKey: JKTCGXBEYDILQW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.34, ALogP 4.12, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)Nc1ccc(O)cc1
InChIKey: GQKVRYWUOWUREW-ACCUITESSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.35, ALogP 2.37, HBA 6, HBD 2, PSA 98.73, QED 0.5
Compound (SMILES): CN1C(=O)C2CN(CCc3ccccc3)CNC2N(C)C1=O
InChIKey: ZBNKICCIUZBYMP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 10948 nM (pChEMBL 4.960000038146973)
Descriptors: MW 302.38, ALogP 0.56, HBA 4, HBD 1, PSA 55.89, QED 0.89
Compound (SMILES): COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccccc3)c2N)cc1OC
InChIKey: VKFYZWXGHOQPMD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 424.46, ALogP 1.49, HBA 8, HBD 3, PSA 133.39, QED 0.47
Compound (SMILES): O=C(NC(C(=O)c1ccccc1)N1CCCCCC1)c1ccco1
InChIKey: NKZWAUXPSDPBMX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.4, ALogP 3.09, HBA 4, HBD 1, PSA 62.55, QED 0.86
Compound (SMILES): CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1
InChIKey: YFSVLCQKWIVCPD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.38, ALogP 1.3, HBA 5, HBD 1, PSA 78.68, QED 0.82
Compound (SMILES): Cn1cc(Cl)c(C(=O)Nc2nc3ccccc3s2)n1
InChIKey: HYALETWBHGSDOP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.75, ALogP 2.94, HBA 5, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)Cc1ccc(Cl)cc1
InChIKey: BSNGPKMPLDUIPI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.83, ALogP 3.4, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N1CCOCC1
InChIKey: LDDQAAWRCJFDEG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.3, ALogP 2.12, HBA 4, HBD 0, PSA 55.57, QED 0.84
Compound (SMILES): O=C(O)c1cccc(-n2cccc2C=C2C(=O)c3ccccc3C2=O)c1
InChIKey: RFGXPLJCJDNKKF-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.34, ALogP 3.64, HBA 4, HBD 1, PSA 76.37, QED 0.58
Compound (SMILES): CCC(C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2
InChIKey: PJCAJPQOGNGLAB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.46, ALogP 4.03, HBA 8, HBD 0, PSA 84.06, QED 0.43
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)NC2CCN(C(=O)OCC)CC2)c1C
InChIKey: SECUHOVCTXBEPC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.43, ALogP 2.16, HBA 5, HBD 2, PSA 100.73, QED 0.78
Compound (SMILES): Cc1noc(O)c1N=Nc1c(Cl)cccc1Cl
InChIKey: GFSXIRHTRWGOOO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.09, ALogP 4.41, HBA 5, HBD 1, PSA 70.98, QED 0.82
Compound (SMILES): Cc1cc(C)nc(NCC(O)CNc2ccccc2Cl)n1
InChIKey: JVURNDYHBYGNMV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.8, ALogP 2.63, HBA 5, HBD 3, PSA 70.07, QED 0.77
Compound (SMILES): COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC
InChIKey: BCBDROXBMRHYCN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.39, ALogP 4.05, HBA 6, HBD 0, PSA 57.38, QED 0.64
Compound (SMILES): Oc1nc(-c2ccccc2)cs1
InChIKey: UXIWLHNMLDJWMF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 177.23, ALogP 2.52, HBA 3, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): Cc1cc(O)nc(SCc2cn3ccccc3n2)n1
InChIKey: KGGRSUCAALNXAH-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.33, ALogP 2.43, HBA 6, HBD 1, PSA 63.31, QED 0.59
Compound (SMILES): COc1ccccc1CC(=O)Nc1cccc(C(=O)NN2C(=O)c3ccccc3C2=O)c1
InChIKey: HJXSCZUODYACBF-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.43, ALogP 2.82, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)Nc2ccc(C)c(C)c2)cc1
InChIKey: MBFKPAUBOZNSAP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.36, ALogP 3.09, HBA 4, HBD 1, PSA 72.47, QED 0.5
Compound (SMILES): COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2cccc(C)c2)c1
InChIKey: ADXZKUGDSKJWGL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 397.48, ALogP 2.55, HBA 6, HBD 1, PSA 71.11, QED 0.76
Compound (SMILES): CCC(NCc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: CNUHPUCRBCOVNZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.34, ALogP 1.63, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): O=C(NNc1cc(Br)c(O)c(Br)c1)c1ccccc1
InChIKey: CHQWSTWLMNEQBG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.04, ALogP 3.67, HBA 3, HBD 3, PSA 61.36, QED 0.56
Compound (SMILES): CCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(O)c2)cc1
InChIKey: IVPLZDITGGVIIB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 523.62, ALogP 3.38, HBA 8, HBD 4, PSA 160.87, QED 0.33
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1
InChIKey: LUZHDXJUMXHWIO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.46, ALogP 2.32, HBA 6, HBD 0, PSA 77.54, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)O)C(=O)NCCCCN=C(N)N
InChIKey: LTLYEAJONXGNFG-HBNTYKKESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.41, ALogP -1.46, HBA 5, HBD 5, PSA 172.43, QED 0.13
Compound (SMILES): O=C1c2ccccc2CC1Sc1nnnn1-c1ccc(O)cc1
InChIKey: QXMFOJSNAFAKPN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.37, ALogP 2.27, HBA 7, HBD 1, PSA 80.9, QED 0.8
Compound (SMILES): CCOC(=O)NC(=O)COC(=O)c1cccc2ccccc12
InChIKey: JQXAHHIVULCVNM-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 301.3, ALogP 2.27, HBA 5, HBD 1, PSA 81.7, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)C2SC(Nc3ccccc3)=C(C(=O)Nc3ccc(Cl)cc3)C2=N)cc1
InChIKey: MQMUQMLSIZCXMX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 476.99, ALogP 5.68, HBA 5, HBD 4, PSA 94.08, QED 0.37
Compound (SMILES): CC(=O)CC1(OC(C)=O)C(=O)N(C)c2ccccc21
InChIKey: UUOCWINRTUMHAS-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 261.28, ALogP 1.4, HBA 4, HBD 0, PSA 63.68, QED 0.77
Compound (SMILES): O=C(C[n+]1nc(CNc2ccc(Br)cc2)n2c1CCCCC2)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIKey: CBEDGPUOOSPJRZ-UHFFFAOYSA-M
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 485.36, ALogP 4.06, HBA 6, HBD 1, PSA 93.94, QED 0.24
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)CC1
InChIKey: PFFYSLOMCJTWPH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.54, ALogP 4.15, HBA 4, HBD 2, PSA 72.88, QED 0.76
Compound (SMILES): COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: DLNPNBZWTULIDO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 489.9, ALogP 4.51, HBA 6, HBD 0, PSA 73.66, QED 0.49
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCc1ccccc1
InChIKey: HHJOZIVAQZCNCZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.72, ALogP 2.84, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): Cc1cc(SC#N)cc(C)c1NC(=O)CCl
InChIKey: OCBBHLKACGBRNA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 254.74, ALogP 3.05, HBA 3, HBD 1, PSA 52.89, QED 0.51
Compound (SMILES): Cc1ccc(SC[C@H](CC(C)C)N2CCN(C)CCC2=O)cc1
InChIKey: UMSKLOYZYVCKFU-KRWDZBQOSA-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 334.53, ALogP 3.67, HBA 3, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): COc1ccc2oc(C(=O)NC3CCCCC3)c(C)c2c1
InChIKey: NGYJERDKPKMGJD-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.36, ALogP 3.81, HBA 3, HBD 1, PSA 51.47, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C1CCCN21)N1CCOCC1
InChIKey: USRJGQLMEZBNDA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.96, ALogP 3.31, HBA 5, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): COc1ccccc1Nc1nc(NCCC(C)C)nc(N)c1[N+](=O)[O-]
InChIKey: WFTNYVFLIWOVLE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.39, ALogP 3.18, HBA 8, HBD 3, PSA 128.23, QED 0.49
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN(CC)CC)c12.Cl
InChIKey: FGKQRAZAOPDTJQ-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.42, ALogP 3.21, HBA 5, HBD 1, PSA 54.7, QED 0.83
Compound (SMILES): COC(=O)c1ccc(Cn2cc(/C=C\[N+](=O)[O-])c3ccccc32)o1
InChIKey: MFXOUOVUVYSRJD-HJWRWDBZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.31, ALogP 3.32, HBA 6, HBD 0, PSA 87.51, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NCCc3ccccc3)n2)cc1
InChIKey: RDVIOVXCTHMRHD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.45, ALogP 4.42, HBA 4, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): Cn1c(CO)cnc1SCC(=O)c1ccc(Cl)cc1
InChIKey: LEOJWIQSSCPWPS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.78, ALogP 2.54, HBA 5, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)C12CC3CC(C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2
InChIKey: CKWFVLVSGXQXGL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.41, ALogP 3.12, HBA 6, HBD 1, PSA 102.95, QED 0.66
Compound (SMILES): Nc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1
InChIKey: AEALBFAUDNCOAC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.28, ALogP 2.72, HBA 3, HBD 2, PSA 67.59, QED 0.67
Compound (SMILES): Cc1nn(Cc2cccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c2)c(C)c1[N+](=O)[O-]
InChIKey: WOFLWSBQSUTCHE-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 443.36, ALogP 2.88, HBA 7, HBD 1, PSA 113.86, QED 0.42
Compound (SMILES): C=CCn1cc(-c2cccc(C(F)(F)F)c2)cc(C#N)c1=O
InChIKey: KKYSQNYKQHCQME-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.27, ALogP 3.59, HBA 3, HBD 0, PSA 45.79, QED 0.81
Compound (SMILES): Cc1ccc(CN=C(S)Nc2ccc(OC(F)F)cc2C)cc1
InChIKey: YQYMVBJJSSKANT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.41, ALogP 4.8, HBA 2, HBD 2, PSA 33.62, QED 0.47
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C\c3ccco3)S2)cc1
InChIKey: RMTRZFKBZZCZDN-UKTHLTGXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.34, ALogP 3.67, HBA 4, HBD 1, PSA 54.6, QED 0.85
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)Nc2cc(Cl)ccc2C)c1C
InChIKey: IOVOIRLOISFDNZ-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 334.8, ALogP 4.02, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): COC(C/C=C/C(=O)COCc1ccccc1)OC
InChIKey: XIUWTOIXOGOCCZ-RMKNXTFCSA-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 264.32, ALogP 2.34, HBA 4, HBD 0, PSA 44.76, QED 0.51
Compound (SMILES): CCOC(=O)c1c(N2C(=O)Nc3ccccc3N2O)sc2c1CCCC2
InChIKey: UIVUMAMQHABMLO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.43, ALogP 3.97, HBA 6, HBD 2, PSA 82.11, QED 0.8
Compound (SMILES): Cc1ccc(NC(=S)N2CCSC2c2cccs2)cc1
InChIKey: MKXABSSLTCDCIT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.51, ALogP 4.5, HBA 3, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): COC(=O)c1oc2ccc(OC)cc2c1N
InChIKey: AWDFMQCVWGJQCY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 221.21, ALogP 1.81, HBA 5, HBD 1, PSA 74.69, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(COc3cccc4ccccc34)o2)n1
InChIKey: WCCNFPVENIZKLF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.4, ALogP 4.97, HBA 4, HBD 1, PSA 64.36, QED 0.55
Compound (SMILES): CCOC(=O)c1cc2[nH]c3ccccc3c2[n+](-c2ccc([N+](=O)[O-])cc2)c1C.[Cl-]
InChIKey: SGMNQHZUBSQQKF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 376.39, ALogP 3.99, HBA 4, HBD 1, PSA 89.11, QED 0.25
Compound (SMILES): CCC(C)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OOUMDJCHKVJAHP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.37, ALogP 0.66, HBA 4, HBD 3, PSA 101.29, QED 0.71
Compound (SMILES): CC1=CCC2C(=O)N(c3ccc(C(=O)N4CCCCCC4)cc3)C(=O)C2C1
InChIKey: HJOQSPVVDJNGJL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.46, ALogP 3.55, HBA 3, HBD 0, PSA 57.69, QED 0.59
Compound (SMILES): CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: DJMKUWQRANTFEW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 515.54, ALogP 3.84, HBA 8, HBD 1, PSA 137.31, QED 0.3
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)N3CCCC3)c(N)c12
InChIKey: AJRDQUDHXWLFIE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 305.4, ALogP 2.57, HBA 5, HBD 1, PSA 68.45, QED 0.95
Compound (SMILES): Cc1cccc(NC(S)=NC2CCCC2)c1
InChIKey: OHXAVSRVSPGJAO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.37, ALogP 3.64, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): CN(C)C(=O)NC(Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
InChIKey: KLSOBTYDYWNKQL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.61, ALogP 2.97, HBA 4, HBD 2, PSA 87.51, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: INRVXXKFRUNFTH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.31, ALogP 2.57, HBA 5, HBD 2, PSA 110.57, QED 0.62
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIKey: SCDIWFUXVDYCEM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1333.3 nM (pChEMBL 5.875)
Descriptors: MW 425.53, ALogP 4.07, HBA 6, HBD 0, PSA 57.23, QED 0.59
Compound (SMILES): O=C(CSc1nc(O)c2c(-c3ccccc3)csc2n1)N1CCCCC1
InChIKey: GNCXSOODZXINAU-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.51, ALogP 4.17, HBA 6, HBD 1, PSA 66.32, QED 0.54
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1OC
InChIKey: AIWFEEQBDGUZIM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.38, ALogP 2.91, HBA 8, HBD 0, PSA 74.67, QED 0.73
Compound (SMILES): COC(=O)c1cc2sc(Cl)cc2n1Cc1nc(-c2ccccc2)oc1C
InChIKey: JDYPBICWXWEBDT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.86, ALogP 5.15, HBA 6, HBD 0, PSA 57.26, QED 0.45