lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c(C(=O)N2CCCCC2)sc2nc3c(cc12)CCCC3
InChIKey: YSWHOMJJWHENSF-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 315.44, ALogP 3.38, HBA 4, HBD 1, PSA 59.22, QED 0.88
Compound (SMILES): COc1cccc(NC(=O)N2CCN(c3cccc(C)c3)C(C)C2)c1
InChIKey: PSQIJUAJXFPDTB-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 339.44, ALogP 3.75, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): COc1cccc(C(=O)N2N=C(c3ccccc3)CC2(O)C(F)(F)F)c1
InChIKey: KALZVGUSNYIQRM-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 364.32, ALogP 3.2, HBA 4, HBD 1, PSA 62.13, QED 0.91
Compound (SMILES): O=C(CCSc1nnc(-c2ccncc2)o1)Nc1ccccc1
InChIKey: UXZFTMQZNBKTJI-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 326.38, ALogP 3.25, HBA 6, HBD 1, PSA 80.91, QED 0.7
Compound (SMILES): Cc1ccc([S+]([O-])CCC[S+]([O-])c2ccc(C)cc2)cc1
InChIKey: WMAYQNLTRBBCGT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 320.48, ALogP 3.61, HBA 2, HBD 0, PSA 46.12, QED 0.76
Compound (SMILES): O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccccc1
InChIKey: BKCLCCAXJXPQSI-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.42, ALogP 4.21, HBA 4, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): CCN1C(=O)c2[nH]nc(C(=O)OC)c2C1=O
InChIKey: GJOOSGQNSPTMAX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.19, ALogP -0.19, HBA 5, HBD 1, PSA 92.36, QED 0.55
Compound (SMILES): CCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1.Cl
InChIKey: WYVDYLWWNRWMQH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 387.32, ALogP 1.84, HBA 5, HBD 1, PSA 45.17, QED 0.66
Compound (SMILES): COc1ccccc1-c1nc(-c2ccncc2)no1
InChIKey: AKOAINPXWLWHID-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): Cc1ccccc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: RDAVZBBEHBWAJU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.44, ALogP 2.64, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C(COC(=O)c1ccccc1Br)NCCC1=CCCCC1
InChIKey: BPCFYXFFWLSGGV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.26, ALogP 3.61, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): Cc1ccccc1-n1nnnc1SC1CCOC1=O
InChIKey: FOIIDIFBJQYKPQ-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 276.32, ALogP 1.38, HBA 7, HBD 0, PSA 69.9, QED 0.79
Compound (SMILES): COc1ccc(-[n+]2cc(-c3ccc(C)cc3)n3c2SCC3)cc1.[Br-]
InChIKey: BJPPXTRJGIBHMY-UHFFFAOYSA-M
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 7646 nM (pChEMBL 5.119999885559082)
Descriptors: MW 323.44, ALogP 3.85, HBA 3, HBD 0, PSA 18.04, QED 0.68
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2F)on1)N1C[C@H]2C[C@H]3C[C@@H](C2)C[C@H]1C3
InChIKey: NFXVLWUUGQPLGU-NAMSHAPFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.41, ALogP 4.18, HBA 4, HBD 0, PSA 55.57, QED 0.79
Compound (SMILES): Cc1cc(O)nc2nnnn12
InChIKey: BMRMJTAZIFBZKA-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 151.13, ALogP -0.47, HBA 6, HBD 1, PSA 76.2, QED 0.55
Compound (SMILES): Oc1ccccc1C1CCCCC1c1ccccc1
InChIKey: DYPPCHVAOLJBKX-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 252.36, ALogP 4.83, HBA 1, HBD 1, PSA 20.23, QED 0.81
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(c2[nH]cnc3c4ccccc4nc2-3)CC1
InChIKey: WUNKKXHHHFXHAS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.42, ALogP 4.57, HBA 4, HBD 2, PSA 65.04, QED 0.51
Compound (SMILES): Cc1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2c3c(c(=O)oc2c1)CCC3
InChIKey: ZZAPCAWZMLGOPR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 459.5, ALogP 3.41, HBA 7, HBD 1, PSA 95.47, QED 0.46
Compound (SMILES): Cc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1
InChIKey: YGCFIMFLFHKITD-UNOMPAQXSA-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 394.52, ALogP 5.09, HBA 5, HBD 0, PSA 38.38, QED 0.46
Compound (SMILES): CCOc1ccc(CNC(=O)Nc2ccccc2)cc1
InChIKey: JRALGXVGWNCFFV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.33, ALogP 3.41, HBA 2, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1OC
InChIKey: CQOVPDOZPIPSDJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.58, ALogP 2.77, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cccs2)cc1NC(=O)c1cccnc1
InChIKey: OWDRVEGECNUHJH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): COc1ccc(C)cc1NCC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: JOHBRKNKBISPMB-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 326.44, ALogP 4.35, HBA 3, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): FC(F)(F)c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cc1
InChIKey: ALLKBIANVUTXDD-JWNZYNCUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 511.59, ALogP 7.18, HBA 3, HBD 0, PSA 29.02, QED 0.28
Compound (SMILES): Cc1cc(C(=O)C(=O)O)c(C)n1-c1ccc(Cl)cc1
InChIKey: FVXHWXOFTWVFCO-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 277.71, ALogP 3.01, HBA 3, HBD 1, PSA 59.3, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccccc3OC)on2)cc1
InChIKey: KSJWGOZBIODEIB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.34, ALogP 3.61, HBA 5, HBD 1, PSA 73.59, QED 0.78
Compound (SMILES): COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)C2c2ccccc2OC)c1
InChIKey: KGSRYONJPVVFMH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.43, ALogP 3.88, HBA 6, HBD 1, PSA 88.96, QED 0.61
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: HEYGOVSACZDWIH-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 457.51, ALogP 3.21, HBA 7, HBD 1, PSA 110.97, QED 0.61
Compound (SMILES): CCCN1CCC(NC(=O)Nc2cccc3ccccc23)CC1
InChIKey: XDEOGBGTRRBYQC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.43, ALogP 3.84, HBA 2, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): CCC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)NCC(C)C)c2)cc1
InChIKey: RNUNPHQOJWCDSB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.43, ALogP 3.64, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): FC(F)(F)c1nc(-c2ccccc2)ncc1-c1nnnn1-c1ccccc1
InChIKey: FHRBTWWEUOKYKE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.32, ALogP 3.81, HBA 6, HBD 0, PSA 69.38, QED 0.55
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)C1CCCCC1
InChIKey: WSPOMTBESNRLRH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 421.52, ALogP 2.17, HBA 6, HBD 0, PSA 92.83, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ccccn1
InChIKey: ZQUUMEDILWUXRS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.41, ALogP 3.48, HBA 3, HBD 0, PSA 50.27, QED 0.72
Compound (SMILES): CN(C)/C=C/C(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIKey: VZKHSJRKJCERIQ-AATRIKPKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.33, ALogP 1.69, HBA 6, HBD 0, PSA 75.92, QED 0.36
Compound (SMILES): COC(=O)c1ccc(C)c(NC(=O)CCSc2ccccc2)c1
InChIKey: BIAYADBCSSMORZ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  65056 nM (pChEMBL 4.186999797821045)
Descriptors: MW 329.42, ALogP 3.9, HBA 4, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CCc1ccc2oc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c(C)c2c1
InChIKey: CVLCCGDWTYZMMM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.45, ALogP 2.88, HBA 4, HBD 2, PSA 102.4, QED 0.72
Compound (SMILES): COc1ccc(C(=O)OCC(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: MHCZIQNTXMSDIJ-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 419.46, ALogP 1.76, HBA 7, HBD 0, PSA 99.21, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CC(C)CC4)cc2)CC1
InChIKey: QIROGZMOFVBIJK-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.62, ALogP 2.98, HBA 7, HBD 1, PSA 108.91, QED 0.69
Compound (SMILES): O=C1c2ccccc2CCC1C(O)c1ccccn1
InChIKey: KMUFRORPXFHGMY-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 253.3, ALogP 2.56, HBA 3, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): O=C(CNC(=O)c1cccs1)c1ccc(F)cc1
InChIKey: LUBQQOLNVIEZBA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 263.29, ALogP 2.5, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CCOC(=O)NC(NC(=O)OCC)C(=O)c1ccccc1
InChIKey: NJQPZSRRFOWHEW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.31, ALogP 1.69, HBA 5, HBD 2, PSA 93.73, QED 0.61
Compound (SMILES): Cc1cc(C)n2nc(SCc3cc(=O)oc4cc(O)ccc34)nc2n1
InChIKey: QBZUUMYKMPGZHT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.39, ALogP 2.85, HBA 8, HBD 1, PSA 93.52, QED 0.45
Compound (SMILES): Cc1cccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)c1
InChIKey: VRQZFSBSLMZXSO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 333.4, ALogP 2.82, HBA 7, HBD 1, PSA 73.45, QED 0.55
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)c2ccc3oc(C(C)C)nc3c2)cc1
InChIKey: NFGCDUKSNAKUPV-CYBMUJFWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.41, ALogP 4.45, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): Sc1nnc2c3c4c(sc3ncn12)CCCC4
InChIKey: LFPWPIGOSDJCPJ-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 262.36, ALogP 2.51, HBA 6, HBD 1, PSA 43.08, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)cc1
InChIKey: LRLUMBWCVHWZIW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.29, ALogP 3.35, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Oc1ccc(Cl)cc1/C=C(\Cl)c1nc(O)c2ccc(Cl)cc2n1
InChIKey: FDEKBBCTVHRYLB-SDQBBNPISA-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 367.62, ALogP 5.08, HBA 4, HBD 2, PSA 66.24, QED 0.66
Compound (SMILES): Cc1ccc(C)c(Cn2nnc3c(O)nc(C(=O)NCc4ccco4)nc32)c1
InChIKey: DNMBYEQXONUABP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 378.39, ALogP 2.12, HBA 8, HBD 2, PSA 118.96, QED 0.55
Compound (SMILES): CC1CCN(C(=O)CSc2nc(O)c3ccccc3n2)CC1
InChIKey: VVBZBGQMEHOBGW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.41, ALogP 2.69, HBA 5, HBD 1, PSA 66.32, QED 0.7
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCCCCC1
InChIKey: WYMPSDVWKPBHAG-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 336.39, ALogP 2.84, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): Cc1cnc(C)c(N2CCN(Cc3nc(-c4cccc(F)c4F)oc3C)CC2)n1
InChIKey: VEJMHPWUJLAZHK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.45, ALogP 3.66, HBA 6, HBD 0, PSA 58.29, QED 0.67
Compound (SMILES): CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)N2CCOCC2)c2ccccc21
InChIKey: QTCDKAUWTYOULB-QNGOZBTKSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15590.93 nM (pChEMBL 4.807000160217285)
Descriptors: MW 421.47, ALogP 3.43, HBA 4, HBD 1, PSA 63.57, QED 0.64
Compound (SMILES): C/C(NNC(=O)c1ccccc1O)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: FSYGKVDKCQFIQG-FOWTUZBSSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.39, ALogP 1.18, HBA 6, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): Cl.O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: URDXPXQQHVBCAY-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 514.07, ALogP 5.5, HBA 4, HBD 0, PSA 43.86, QED 0.23
Compound (SMILES): CCN(CC)C(=O)CSC1=Nc2ccccc2C2=NC(Cc3c[nH]c4ccccc34)C(=O)N12
InChIKey: DJYOLHNWBSQVHU-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 459.58, ALogP 3.97, HBA 5, HBD 1, PSA 81.13, QED 0.61
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)C2CCCO2)CC1
InChIKey: WZJUHUKATXTTRX-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 359.47, ALogP 2.97, HBA 4, HBD 0, PSA 55.84, QED 0.73
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3s2)n1
InChIKey: QWNUQUKCZCZZNW-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 380.5, ALogP 4.41, HBA 8, HBD 2, PSA 89.61, QED 0.5
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NC)ccc12
InChIKey: JUHOUOZQNUDEPK-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.42, ALogP 0.76, HBA 6, HBD 2, PSA 122.55, QED 0.51
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(Cc2nc(O)c3cc(Br)cc(Br)c3n2)CC1
InChIKey: ORZAHLGMQYZSHC-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 548.28, ALogP 3.43, HBA 7, HBD 1, PSA 86.63, QED 0.54
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)c1
InChIKey: DNGMZXYAGRBBDS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.48, ALogP 4.21, HBA 7, HBD 2, PSA 102.44, QED 0.48
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2)C2=C(O)CCCC2=N1
InChIKey: AJEZSRMBOINRKV-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 367.45, ALogP 4.22, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: BNQMZNWBYCEXQI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.33, ALogP 3.05, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): Cn1ncc(Cl)c(Oc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: QKQNPBMPDZHIBB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.77, ALogP 3.52, HBA 4, HBD 0, PSA 44.12, QED 0.85
Compound (SMILES): O=C1c2ccccc2C(=O)N1OCc1ccc(Cl)cc1
InChIKey: DWVJTIVMISRPNK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.7, ALogP 3.07, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: HQPQJXCJJPBFFY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.51, ALogP 5.09, HBA 8, HBD 1, PSA 106.83, QED 0.31
Compound (SMILES): CN(C)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1
InChIKey: WHBPYXFSIYJREP-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 339.42, ALogP 2.51, HBA 6, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccs1)N1CCOCC1
InChIKey: GAPCJAXXLNJDHC-HJWRWDBZSA-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 365.46, ALogP 3.47, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2cn(C)nc2C)cc1
InChIKey: ROWMZDGRHBWKJH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.38, ALogP 2.57, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CCC3)cc1
InChIKey: XXNQHKWOIVIKCS-ZHZULCJRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 535.56, ALogP 4.73, HBA 7, HBD 2, PSA 129.84, QED 0.34
Compound (SMILES): COc1ccc(N2CS(=O)(=O)/C(=C/N(C)C)C2=O)cc1
InChIKey: APZJFAQLAAQTSW-XYOKQWHBSA-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 296.35, ALogP 0.82, HBA 5, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: NJVBVUUOAKXJQU-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 439.52, ALogP 2.4, HBA 9, HBD 2, PSA 108.01, QED 0.47
Compound (SMILES): CCc1ccc(OCC(=O)NNC(=O)CSc2ncnc3sc(C)c(C)c23)cc1
InChIKey: UHXPPBAEFGCSFQ-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.56, ALogP 3.19, HBA 7, HBD 2, PSA 93.21, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCc2cc(F)cc3c2OCOC3)n(Cc2ccccc2)n1
InChIKey: WQUWJGSZRHXIBN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.49, ALogP 4.16, HBA 5, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): COC(=O)c1cc(Cl)c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1OC
InChIKey: ROPXNRJFIRYIKM-GQCTYLIASA-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 414.67, ALogP 5.09, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2ccc(Br)cc2)n1
InChIKey: NSZNHGNFZZVKIO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.33, ALogP 3.74, HBA 6, HBD 1, PSA 68.29, QED 0.55
Compound (SMILES): CN1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: UVLWLYGPCRPEJB-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 327.39, ALogP 2.92, HBA 3, HBD 0, PSA 9.72, QED 0.83
Compound (SMILES): Cc1c(NC(=O)C(Sc2ccccc2)c2ccccc2)cccc1[N+](=O)[O-]
InChIKey: QNVAEBCXLFQHHV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.45, ALogP 5.38, HBA 4, HBD 1, PSA 72.24, QED 0.36
Compound (SMILES): COc1cc(-c2nnc(SCc3cc(=O)oc4cc(C)ccc34)o2)cc(OC)c1OC
InChIKey: OCGOBAUKOPRWKP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.48, ALogP 4.47, HBA 9, HBD 0, PSA 96.82, QED 0.3
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)Nc3ncc(C)s3)o2)cc1
InChIKey: XKCNREGXLZBYQU-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 404.52, ALogP 3.75, HBA 8, HBD 1, PSA 90.14, QED 0.54
Compound (SMILES): COC(=O)Cn1cc(C(=O)OC)c2ccccc21
InChIKey: DRVGVABTKWIQMX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 247.25, ALogP 1.6, HBA 5, HBD 0, PSA 57.53, QED 0.77
Compound (SMILES): CCC(C)NC(=O)C1CCCN(C(=O)NC2CCCCC2)C1
InChIKey: NAEJCHLIEYTODR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.45, ALogP 2.66, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cccc(Cl)c2)c(=O)oc1/C=C/Nc1cc(C)cc(C)c1
InChIKey: ZARKBFWTOBTNDW-BQYQJAHWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 452.89, ALogP 5.03, HBA 6, HBD 2, PSA 97.64, QED 0.51
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC(c3ccccc3)N(C)C)cc2)cc1
InChIKey: XERLWYQQSBUDCL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 479.6, ALogP 3.4, HBA 5, HBD 2, PSA 95.58, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(NC(C)=O)cc1
InChIKey: SPLVWFRJVIPGGS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.8, ALogP 3.07, HBA 5, HBD 1, PSA 81.7, QED 0.83
Compound (SMILES): CC(C)Cn1c(C(C)C)nc([N+](=O)[O-])c1Sc1ccc(Cl)cn1
InChIKey: KZBVMDCTWBBHAK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.86, ALogP 4.77, HBA 6, HBD 0, PSA 73.85, QED 0.55
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(-c3ccco3)o2)s1
InChIKey: PRCHMMZRRYFBNC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.36, ALogP 2.22, HBA 9, HBD 1, PSA 106.94, QED 0.71
Compound (SMILES): CCOC(=O)/C(C#N)=C1/C=CN(Cc2ccccc2)C=N1
InChIKey: DDIKBLAOHNDEDQ-PFONDFGASA-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 281.31, ALogP 2.38, HBA 5, HBD 0, PSA 65.69, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)C(C)C)ncc1NC(=O)c1ccccn1
InChIKey: PQLRCHMTYUUYBL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.35, ALogP 2.63, HBA 4, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc21
InChIKey: PWGHJFJORHZADV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 497.62, ALogP 2.7, HBA 6, HBD 0, PSA 95.07, QED 0.55
Compound (SMILES): COc1ccc(C2=CC(c3ccco3)n3ncnc3N2)cc1
InChIKey: BZXPTZQKAPOKFX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.31, ALogP 2.94, HBA 6, HBD 1, PSA 65.11, QED 0.8
Compound (SMILES): CN1C(=S)SC(C)(C)C1N(O)C(=O)Nc1ccc(Cl)cc1
InChIKey: OEHFYGIORRHUJD-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.88, ALogP 3.63, HBA 4, HBD 2, PSA 55.81, QED 0.49
Compound (SMILES): COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIKey: ZJJFUJQRGJQWQW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.43, ALogP 1.87, HBA 6, HBD 1, PSA 94.17, QED 0.81
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIKey: VOKVOTCZKQEKFK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.79, ALogP 4.24, HBA 4, HBD 2, PSA 101.34, QED 0.59