lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C(=O)[C@@H]2[C@H]3C(=CC[C@@H]2C1=O)C1(OCCCO1)[C@H]1O[C@@H]1[C@H]3O
InChIKey: FEVFRDJKJYQGTD-AYOIDZNCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.36, ALogP -0.17, HBA 6, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): CCOc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1
InChIKey: WTMJZOIYKMQECG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 285.34, ALogP 2.7, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(CO)(Cc2ccccc2)CC1
InChIKey: CUWSGSGHFWJGIL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.87, ALogP 4.19, HBA 2, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCN4CCOCC4)c3)CC2)cc1
InChIKey: NWFWICZZNFIXLC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 532.62, ALogP 1.81, HBA 9, HBD 2, PSA 137.36, QED 0.37
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2F)s1)NC(=O)CN1CCCC1=O
InChIKey: ZXZCZYHZPHTTDT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.47, ALogP 1.78, HBA 8, HBD 2, PSA 104.29, QED 0.67
Compound (SMILES): CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: SMHFIHIAHTYWOP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.56, ALogP 2.69, HBA 7, HBD 1, PSA 106.94, QED 0.53
Compound (SMILES): COCCN=C(S)N(CCc1c(C)[nH]c2ccccc12)Cc1ccco1
InChIKey: ZMSUZXKDJHOYSA-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 371.51, ALogP 4.05, HBA 3, HBD 2, PSA 53.76, QED 0.27
Compound (SMILES): CN1CCN(CC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: STXSDHUCILLBOE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 387.93, ALogP 1.1, HBA 5, HBD 1, PSA 64.09, QED 0.84
Compound (SMILES): CC(C)OCCCn1c(SCC(=O)N2CCc3ccccc32)nc2ccccc2c1=O
InChIKey: GCIATVOSFHBLHE-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.57, ALogP 3.89, HBA 6, HBD 0, PSA 64.43, QED 0.3
Compound (SMILES): CC(c1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O
InChIKey: GODFQPQEXGMYCD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.34, ALogP 2.78, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: KLYKBGKWTGHMNS-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 354.45, ALogP 2.02, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3)C(C)C2)cn1C
InChIKey: HOPAKFZBFPKPBE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.49, ALogP 2.02, HBA 6, HBD 0, PSA 71.85, QED 0.75
Compound (SMILES): O=C1C=C(N2CCN(C(=O)c3ccccc3)CC2)C2(CCCCC2)O1
InChIKey: KMUVCWWFRNKRHV-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 340.42, ALogP 2.59, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): Cc1ccc(C2C3=C(O)CCCC3=Nc3c2c(C)nn3-c2ccccn2)o1
InChIKey: HMBKTQQANBQUJM-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 360.42, ALogP 4.69, HBA 6, HBD 1, PSA 76.44, QED 0.72
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1CCN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: CZWYSKQUGLIDLE-OVCLIPMQSA-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 441.55, ALogP 1.41, HBA 5, HBD 0, PSA 78, QED 0.49
Compound (SMILES): C=CCNc1nc([S+]([O-])Cc2ccc(C)cc2)nc2c1CCCC2
InChIKey: BRNYNVUQJYDAKC-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 341.48, ALogP 3.57, HBA 4, HBD 1, PSA 60.87, QED 0.5
Compound (SMILES): Br.CCN(CC)CCn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21
InChIKey: PFTXLFIVKIRHQY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.39, ALogP 3.97, HBA 6, HBD 1, PSA 54.02, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1F
InChIKey: SRMKGWAKRLZZPX-VMPITWQZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 2.85, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCC(=O)N(C(COCc2ccccc2)Cc2ccccc2)CC1
InChIKey: MGWSEADVGAXVBW-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 477, ALogP 4.84, HBA 3, HBD 0, PSA 49.85, QED 0.47
Compound (SMILES): O=C(NCc1ccncc1)c1nnc(Cc2c(F)cccc2Cl)o1
InChIKey: NFXLVPJUOHQLKW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.75, ALogP 2.78, HBA 5, HBD 1, PSA 80.91, QED 0.77
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N3CCNC(=O)C3Cc3ccccc3)no2)cc1C
InChIKey: HQILSWRAKALXDS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.48, ALogP 3.05, HBA 5, HBD 1, PSA 84.67, QED 0.66
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(S(C)(=O)=O)C2)C1
InChIKey: DQLIXQYVHSOHLD-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 338.47, ALogP 1.94, HBA 4, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): O=c1c2ccccc2nc(SCc2ccccc2)n1CC1CCCO1
InChIKey: RUVMBMKQQWWUBV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.46, ALogP 3.87, HBA 5, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): CCN1C(=O)C(C(=O)Nc2ccc(OC)cc2)C2CC1(C)Oc1ccccc12
InChIKey: BQEZBUXYCIGWAY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.44, ALogP 3.39, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): CC(C)Oc1cccc(C(=O)C2CCCN(Cc3cnn(C(C)C)c3)C2)c1
InChIKey: SBSKQOIYKJFAJN-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.51, ALogP 4.35, HBA 5, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): CC(C)=CCc1c(O)cc2oc(C)cc(=O)c2c1O
InChIKey: DTNGBIGBPPPNNB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 260.29, ALogP 3.02, HBA 4, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): CNc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c(C)s1
InChIKey: RJFSCDJUVHEUKS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.51, ALogP 3.91, HBA 5, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): CC(C)c1ccc(CN(C)CC(O)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: DCGURDWQPPEVQT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.42, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCCN(CC)CCN=C(S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: HDLNBEFFMKMYDP-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.68, ALogP 4.11, HBA 5, HBD 2, PSA 47, QED 0.35
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1ccc(SC)cc1OC
InChIKey: TXWBGVXAOMUVOY-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 315.44, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCN1CCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIKey: BUIAMLUVBCIZLR-BQYQJAHWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.34, ALogP 1.77, HBA 4, HBD 0, PSA 66.69, QED 0.48
Compound (SMILES): CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIKey: CMQYCGITDUXUDV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.86, ALogP 2.25, HBA 7, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): COC(=O)c1ccc(CSc2nnc3ccccn23)o1
InChIKey: LDJIUKGEXMAVIF-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 289.32, ALogP 2.4, HBA 7, HBD 0, PSA 69.63, QED 0.54
Compound (SMILES): O=C(NCCCNC(=O)c1cnccn1)c1ccc(Br)cc1
InChIKey: FJTKNENFHGPYKA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.22, ALogP 1.79, HBA 4, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNc2ncccc2-n2cccc2)cc1
InChIKey: PUKTXMSCHKSWGW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.42, ALogP 3.93, HBA 4, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): COc1ccc2c(Cl)cc(NC(=S)Nc3ccccc3)nc2c1
InChIKey: HZVNREMABNFFPU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 343.84, ALogP 4.71, HBA 3, HBD 2, PSA 46.18, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1
InChIKey: JWFRBZDGGDELCB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 415.42, ALogP 1.07, HBA 5, HBD 2, PSA 96.97, QED 0.69
Compound (SMILES): Oc1nc(CSc2ncccn2)nc2c1cnn2-c1ccccc1
InChIKey: GPWBGXQRDCOBSS-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 336.38, ALogP 2.6, HBA 8, HBD 1, PSA 89.61, QED 0.45
Compound (SMILES): O=C(CNc1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIKey: KETOHIGKDROJRA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.32, ALogP 4.04, HBA 4, HBD 1, PSA 72.24, QED 0.44
Compound (SMILES): O=C(C[n+]1ccccn1)c1ccccc1.[Br-]
InChIKey: ADVZHVJREOZKHL-UHFFFAOYSA-M
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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 199.23, ALogP 1.25, HBA 2, HBD 0, PSA 33.84, QED 0.55
Compound (SMILES): CN(C(=O)COC(=O)COc1ccccc1Cc1ccccc1)c1ccccc1
InChIKey: UUKBCNFNISAWBD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.45, ALogP 3.86, HBA 4, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1
InChIKey: DFFQMPPACCQDAR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 409.52, ALogP 3.54, HBA 6, HBD 1, PSA 88.08, QED 0.7
Compound (SMILES): Cc1ccc2[nH]c(C)c(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)c2c1
InChIKey: BSMNGCVIJNQDAI-CLFJUMGRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.53, ALogP 3.18, HBA 6, HBD 2, PSA 118.81, QED 0.56
Compound (SMILES): c1ccc(CSc2nnc(Cc3ccccc3)o2)cc1
InChIKey: DXEXPZNXDFUMQO-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 282.37, ALogP 3.95, HBA 4, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): CCCCOC(=O)CCn1c(=S)oc2ccccc21
InChIKey: LIOQOOMBIHJXGS-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 279.36, ALogP 3.7, HBA 5, HBD 0, PSA 44.37, QED 0.46
Compound (SMILES): COc1ccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)cc1
InChIKey: SCOIWXYHKHRONI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.47, ALogP 4.19, HBA 2, HBD 1, PSA 24.5, QED 0.85
Compound (SMILES): CCOc1cc2c(cc1OCC)-n1cccc1C(c1cc(C)c(OC)cc1C)NC2.Cl
InChIKey: MCRDDXUYZBEZLC-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 406.53, ALogP 5.09, HBA 5, HBD 1, PSA 44.65, QED 0.62
Compound (SMILES): CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(OC)cc3OC)[nH]c2=O)cc1
InChIKey: QEHXYAJDRYRRET-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 489.58, ALogP 2.91, HBA 8, HBD 2, PSA 127.45, QED 0.35
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc3c2CCC3)cc1
InChIKey: ZNVTWXYJKNWRSR-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 265.32, ALogP 2.7, HBA 4, HBD 1, PSA 71.93, QED 0.91
Compound (SMILES): CSc1[nH]c(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccccc1
InChIKey: QWTZHQMVBGOUFS-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.46, ALogP 3.94, HBA 4, HBD 1, PSA 62.82, QED 0.73
Compound (SMILES): CC(OC(=O)c1ccco1)C(=O)NC1CCCC1
InChIKey: STKCBAHSBGAFSA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 251.28, ALogP 1.88, HBA 4, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): O=C1c2cnc3nc(SCc4cccc(Cl)c4)nn3c2CC2c3ccccc3CCN12
InChIKey: GWXSABDYOSQHRQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.95, ALogP 4.37, HBA 6, HBD 0, PSA 63.39, QED 0.44
Compound (SMILES): N#CCCCCn1c(-c2cncs2)nc2ccccc21
InChIKey: SDMDKNIEDIZLFG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.37, ALogP 3.85, HBA 5, HBD 0, PSA 54.5, QED 0.67
Compound (SMILES): CC(NS(=O)(=O)c1ccc(OCC(=O)NCc2ccccn2)cc1)c1ccccc1
InChIKey: GUUSOCKGMLEOAC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.51, ALogP 2.82, HBA 5, HBD 2, PSA 97.39, QED 0.55
Compound (SMILES): O=C(NCC1CCCO1)c1cc2c(s1)CCCC2
InChIKey: KFIMYPLAPPVKRJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.38, ALogP 2.54, HBA 3, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cc1ccc(OCCN(C)C(=O)C2CCC(=O)N(CCCN3CCOCC3)C2)cc1
InChIKey: ZPFNDHCOUHRAON-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.55, ALogP 1.79, HBA 5, HBD 0, PSA 62.32, QED 0.61
Compound (SMILES): O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: ZSPJPBUGJWEYMF-QVWWMRLHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 566.65, ALogP 4.56, HBA 7, HBD 1, PSA 92.45, QED 0.33
Compound (SMILES): Cc1ccc(Cn2c(C(=O)NCc3ccccc3Cl)cc3sccc32)cc1
InChIKey: TVTKOCNHFBTHRP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.93, ALogP 5.64, HBA 3, HBD 1, PSA 34.03, QED 0.47
Compound (SMILES): CCN(CC(=O)NCc1cccs1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: DLPRMTNAVIQISS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 385.32, ALogP 3.76, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OCC)C(=O)N1
InChIKey: QLROYWKBPIURNS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.49, ALogP 3.66, HBA 5, HBD 1, PSA 79.19, QED 0.45
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(Cc2cnc(C)s2)CC1
InChIKey: WDDPZZJXKJWGGZ-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 386.56, ALogP 4.62, HBA 5, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): Cc1nn(CC(=O)NCC2CCCO2)c(=O)c2ccccc12
InChIKey: KAMIVDXYBBUVQD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.35, ALogP 1, HBA 5, HBD 1, PSA 73.22, QED 0.91
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: OCAXFDULERPAJM-JKWVGCSGSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)n1CCO
InChIKey: QDUBOZBRAPZKDO-ZHACJKMWSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 345.4, ALogP 3.35, HBA 4, HBD 2, PSA 70.91, QED 0.6
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCc1ccc(OC)cc1
InChIKey: ZKTSGGLGUCHGCS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 466.47, ALogP 6.01, HBA 7, HBD 1, PSA 82.82, QED 0.29
Compound (SMILES): O=C(O)C(=O)/C(=C\c1cccc2ccccc12)c1ccc2ccccc2n1
InChIKey: GIQGCIWBMMAIEN-RGEXLXHISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.38, ALogP 4.58, HBA 3, HBD 1, PSA 67.26, QED 0.43
Compound (SMILES): Cc1ccc2[nH]c(=O)c3cc(C(=O)NCc4cccc(Cl)c4)sc3c2c1
InChIKey: CAIKIRLJTNPPQV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.87, ALogP 4.63, HBA 3, HBD 2, PSA 61.96, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)c2nsnc12
InChIKey: LKIZAVIHKBVHES-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 299.38, ALogP 1.02, HBA 6, HBD 0, PSA 72.39, QED 0.83
Compound (SMILES): Cc1ccc(C2CC(=O)c3cnc(N4CC(C)CC(C)C4)nc3C2)cc1
InChIKey: MFQYKKPLFPHEMD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.48, ALogP 4.18, HBA 4, HBD 0, PSA 46.09, QED 0.82
Compound (SMILES): c1ccc2c(c1)CCN(c1nc3ccccc3n3cnnc13)C2
InChIKey: SCEARCRDIGYGFJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.35, ALogP 2.84, HBA 5, HBD 0, PSA 46.32, QED 0.54
Compound (SMILES): CCC(CO)Nc1ncnc2c1cnn2-c1ccc(C)cc1
InChIKey: NWWRNNVEPFJPGZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.36, ALogP 2.31, HBA 6, HBD 2, PSA 75.86, QED 0.76
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1
InChIKey: XQFVUZKZROZNNP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.4, ALogP 4.3, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): Clc1ccccc1OCCCn1ccnc1
InChIKey: HBFFXNZQJDYXHV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.7, ALogP 3.01, HBA 3, HBD 0, PSA 27.05, QED 0.75
Compound (SMILES): CCCCNC(=O)OCCNC(=O)Oc1cccc(C)c1
InChIKey: TYAXQNHHKBOFMG-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 294.35, ALogP 2.61, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCOCC1)c1cccc(F)c1
InChIKey: WJRUZZJXGQLTQV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.35, ALogP 0.45, HBA 4, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cc3c(C(C)=O)c(C)oc3c3ccccc23)c1
InChIKey: PXVLNURHUGBFDM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.49, ALogP 4.92, HBA 6, HBD 1, PSA 94.84, QED 0.43
Compound (SMILES): COCCNC(=O)c1cc2sc3ccccc3c2s1
InChIKey: GZBOGSVHLNBYHJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.4, ALogP 3.49, HBA 4, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnnn2-c2cccnc2)c1
InChIKey: QXJUXMLOPIAZSQ-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 326.39, ALogP 2.1, HBA 7, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: CVLNLGBFNQSDGT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 459.15, ALogP 5.18, HBA 5, HBD 1, PSA 68.01, QED 0.53
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: JZEPBOPBLWOJRB-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 437.71, ALogP 5.52, HBA 3, HBD 1, PSA 62.55, QED 0.55
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: GAMGAUOEAAYTOE-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 398.42, ALogP 3.97, HBA 6, HBD 1, PSA 86.11, QED 0.51
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc(F)c(F)c2)cn1
InChIKey: VHDWOGYOEMMUHA-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 249.22, ALogP 2.32, HBA 3, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(Br)o2)n(-c2ccccc2)c2nc3ccccc3nc12
InChIKey: NGFYSVJWYNOJNU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.28, ALogP 5.05, HBA 6, HBD 1, PSA 96.74, QED 0.41
Compound (SMILES): Cn1c(CC(=O)Nc2ccccc2C(F)(F)F)c(Sc2ccccc2)c2ccccc21
InChIKey: KOJGNAATMNZQPI-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 440.49, ALogP 6.53, HBA 3, HBD 1, PSA 34.03, QED 0.38
Compound (SMILES): O=C(Cn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)cc2)c1=O)NCCc1ccccc1
InChIKey: MUJQAHMVRHMFCA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.49, ALogP 2.3, HBA 6, HBD 2, PSA 102.2, QED 0.41
Compound (SMILES): O=C(O)c1ccccc1NCc1cccs1
InChIKey: UUIJUBCAVOCEEX-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 233.29, ALogP 3.06, HBA 3, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2SC)cc1
InChIKey: DOWAIIHZTWPTOC-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 339.42, ALogP 3.86, HBA 5, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): O=C(Nc1ccsc1C(=O)NC1CCCCC1)c1ccccc1
InChIKey: MHUBSKTURHELAU-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 328.44, ALogP 4.06, HBA 3, HBD 2, PSA 58.2, QED 0.89