lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2nc(N3CCCCC3)c(C#N)cc2c1
InChIKey: CUPQFMAETQXXEL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.33, ALogP 3.11, HBA 4, HBD 0, PSA 49.15, QED 0.84
Compound (SMILES): Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2cccc3ccccc23)c2ccccc12
InChIKey: IEDDUUCBRAGPHC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.54, ALogP 5.5, HBA 5, HBD 4, PSA 102.75, QED 0.27
Compound (SMILES): COC(=O)c1c(-c2cccnc2)csc1NC(=O)c1cc(C)on1
InChIKey: VLWIVWDZEUGVSF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 343.36, ALogP 3.15, HBA 7, HBD 1, PSA 94.32, QED 0.73
Compound (SMILES): CCCc1noc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: LVVAQEVTAJNNCB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.33, ALogP 4.36, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)c2ccc(Cl)cc2)c1O
InChIKey: ZGYTXQNJBNXQPJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.73, ALogP 2.43, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): Cc1occc1C(=O)Nc1cc(C(C)(C)C)on1
InChIKey: SEBFKRQYDKHURI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.28, ALogP 3.13, HBA 4, HBD 1, PSA 68.27, QED 0.89
Compound (SMILES): CCn1c2ccccc2c2cc(C3C(C#N)=C(N)Oc4[nH]nc(COC)c43)ccc21
InChIKey: JUCITSRMUFYEPI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.45, ALogP 3.9, HBA 6, HBD 2, PSA 101.88, QED 0.54
Compound (SMILES): COc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1OC
InChIKey: LVZDBDBWACWPID-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 319.31, ALogP 1.77, HBA 6, HBD 1, PSA 87, QED 0.78
Compound (SMILES): CN(C)CCCN=C(S)NCC(c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12
InChIKey: RYOMGTNXPFHHBB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 449.45, ALogP 5.43, HBA 2, HBD 3, PSA 43.42, QED 0.19
Compound (SMILES): CC(C)CN(Cc1c(O)ccc2c3c(c(=O)oc12)CCC3)CC(C)C
InChIKey: NGXNLRWGXCVBNE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.47, ALogP 4.1, HBA 4, HBD 1, PSA 53.68, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2F)cc1
InChIKey: DEYZPKXWKQBAOA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 416.52, ALogP 4.56, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): Cc1oc2c(O)c(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1
InChIKey: ZVWHFHQBQHDONN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.33, ALogP 3.37, HBA 6, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C2\CCC(C3=CCCC3)=C2N2CCOCC2)cc1
InChIKey: ZZHULVBSKSJBCJ-OBGWFSINSA-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 352.43, ALogP 4.47, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): COc1ccc(Nc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: WTCRACIGBWPZCE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.41, ALogP 4.66, HBA 7, HBD 1, PSA 94.57, QED 0.46
Compound (SMILES): Cc1ccc2c(CN3CCCc4ccccc43)cc(=O)oc2c1C
InChIKey: BKORKZISOXSUJC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.4, ALogP 4.36, HBA 3, HBD 0, PSA 33.45, QED 0.66
Compound (SMILES): Cc1csc2nc(CSc3nc4ccccc4o3)c(Br)n12
InChIKey: AMEGAZZKWMTEOC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.29, ALogP 4.9, HBA 6, HBD 0, PSA 43.33, QED 0.47
Compound (SMILES): C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc(OC)cc4)nnc12)CCCC3
InChIKey: UBKYVILFDKCSDL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.5, ALogP 3.92, HBA 8, HBD 1, PSA 73.45, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Br)cn1)c1ccc([N+](=O)[O-])o1
InChIKey: IWEUGKPFSBXXAK-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35853 nM (pChEMBL 4.445000171661377)
Descriptors: MW 312.08, ALogP 2.6, HBA 5, HBD 1, PSA 98.27, QED 0.69
Compound (SMILES): Cc1cccc2c1nc(-c1ccccc1)n1cnnc21
InChIKey: BRAOGSLDBHJUMR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1845 nM (pChEMBL 5.730000019073486)
Descriptors: MW 260.3, ALogP 3.25, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): O=C(O)C(=O)O.Oc1ccccc1NCC(O)Cn1ccc2ccccc21
InChIKey: NXSLHBJYAFYTIX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.34, ALogP 2.82, HBA 4, HBD 3, PSA 57.42, QED 0.63
Compound (SMILES): O=S(=O)(c1cccc(-c2cn3cccnc3n2)c1)N1CCCCCC1
InChIKey: NDMORWZVQFSYND-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.45, ALogP 2.96, HBA 5, HBD 0, PSA 67.57, QED 0.72
Compound (SMILES): COC(=O)C(C)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3
InChIKey: QRCKQKAKRXQMDE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.33, ALogP 2.53, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): CCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3s2)c(Cl)c1=O
InChIKey: CSECYJAEHMEONL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 375.8, ALogP 3.09, HBA 8, HBD 0, PSA 114.71, QED 0.51
Compound (SMILES): CCOc1cc(NC(=O)c2ccc(OC)cc2)c(OCC)cc1N=C(S)Nc1ccccc1
InChIKey: AEGHTOQCTCAWMW-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 465.58, ALogP 5.77, HBA 5, HBD 3, PSA 81.18, QED 0.21
Compound (SMILES): Oc1ccc(-c2nc3ccccn3c2NCc2ccco2)cc1
InChIKey: DDHZYEQOWQQBDS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.34, ALogP 3.91, HBA 5, HBD 2, PSA 62.7, QED 0.6
Compound (SMILES): COc1ccc(C(CC(=O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ANHWSKCBERYBNG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 394.49, ALogP 4.79, HBA 4, HBD 0, PSA 60.44, QED 0.54
Compound (SMILES): O=C(NN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: XJQLNLHMEQDBFB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.34, ALogP 3.1, HBA 6, HBD 2, PSA 117.72, QED 0.53
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIKey: BHLYQBYKYUIAIR-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.29, ALogP 3.2, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccc(OC)c(Br)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UASPQOUICXEIES-ZZSYSKQCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 702.62, ALogP 5.91, HBA 6, HBD 0, PSA 81.08, QED 0.2
Compound (SMILES): O=C(Nc1ccc2[nH]c3c(c2c1)CCCC3)c1ccco1
InChIKey: CONWFXWOGDRZKN-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.33, ALogP 3.89, HBA 2, HBD 2, PSA 58.03, QED 0.75
Compound (SMILES): Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: LBOTVCGVALXEGK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.21, ALogP 3.73, HBA 2, HBD 2, PSA 46.25, QED 0.62
Compound (SMILES): c1ccc2[nH]c(NN=C3CCCCCC3)nc2c1
InChIKey: SSDCHTLKIYIHOL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 242.33, ALogP 3.69, HBA 3, HBD 2, PSA 53.07, QED 0.62
Compound (SMILES): O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2ccccc2Cl)cc1
InChIKey: SIXLGGLREGGDSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.89, ALogP 5.56, HBA 4, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): COc1ccc2nc3c(c([Si](C)(C)C(C)(C)C)c2c1)Cn1c-3cccc1=O
InChIKey: QBUPXYWAZHRARS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.55
Compound (SMILES): CN(C)c1nc(-c2ccccn2)nnc1-c1ccccc1
InChIKey: HAFZKOVMNKGNKS-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 277.33, ALogP 2.67, HBA 5, HBD 0, PSA 54.8, QED 0.74
Compound (SMILES): C=CCn1c(S)nnc1-c1ccoc1
InChIKey: NKMXKBSTGQAZOH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 207.26, ALogP 2.01, HBA 5, HBD 1, PSA 43.85, QED 0.62
Compound (SMILES): COc1ccc(CNc2oc(-c3ccccc3)nc2C#N)cc1
InChIKey: PNUXITSWAXYYSP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.34, ALogP 3.83, HBA 5, HBD 1, PSA 71.08, QED 0.78
Compound (SMILES): Oc1ccc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc1O
InChIKey: OGERJCPZFKTIGD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.38, ALogP 4.95, HBA 3, HBD 2, PSA 53.35, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc2cc3c(cn2c1=O)CCCC3
InChIKey: XGYZBBQVRSDCQM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.3, ALogP 1.75, HBA 5, HBD 0, PSA 60.67, QED 0.78
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cn(CC)c2nc(C)ccc2c1=O
InChIKey: UYWZKGOABBATNC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.42, ALogP 3.15, HBA 6, HBD 1, PSA 90.29, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)c(C=O)c3c1[C@H](C2)N(C)CC3
InChIKey: CLSKRRFGIZCINS-INIZCTEOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.44, ALogP 3.29, HBA 6, HBD 0, PSA 57.23, QED 0.74
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)c1ccccc1
InChIKey: AEODUJSAGVIFRF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.35, ALogP 3.71, HBA 5, HBD 0, PSA 55.99, QED 0.53
Compound (SMILES): COc1ccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)cc1
InChIKey: BBRMZNLNAYEYFR-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 463.56, ALogP 3.73, HBA 6, HBD 1, PSA 84.14, QED 0.6
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1cccc(F)c1
InChIKey: CMWWMQNKLYFPIE-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 434.48, ALogP 2.36, HBA 7, HBD 2, PSA 98.3, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)COc1ccc(CNc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: PECFOMDQSAZYEZ-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 368.44, ALogP 3.17, HBA 5, HBD 4, PSA 99.27, QED 0.54
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(O)cc1
InChIKey: UWAZOHPSNXWCDY-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  16590 nM (pChEMBL 4.78000020980835)
Descriptors: MW 277.31, ALogP 1.31, HBA 6, HBD 2, PSA 103.64, QED 0.63
Compound (SMILES): CC(C)NC1=NN=C(c2ccc(Cl)c(Cl)c2)CS1
InChIKey: JJBFYJBFVBZYLJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.23, ALogP 3.8, HBA 4, HBD 1, PSA 36.75, QED 0.9
Compound (SMILES): O=C1N=C(Nc2ccc(O)cc2)S/C1=C\C=C\c1ccco1
InChIKey: FARBORZZVJAVDC-NQDFZQDQSA-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 312.35, ALogP 3.62, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): Cc1n[nH]c(S/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C(=O)O)n1
InChIKey: FSTMVTJCUXGKFP-AUWJEWJLSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.82, ALogP 3.94, HBA 6, HBD 3, PSA 129.31, QED 0.41
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCn2c1nc1ccccc12
InChIKey: GSSFOYNEDBNZSU-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 468.56, ALogP 2.49, HBA 8, HBD 0, PSA 101.29, QED 0.46
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
InChIKey: MHIGBKBJSQVXNH-CKLJQEEZSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCN(c2ccccc2)CC1
InChIKey: WTQUNKNFHUZXKQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.48, ALogP 4.27, HBA 4, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccccc1F
InChIKey: JIPIFKSKAOFQMK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.42, ALogP 3.62, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Cc1nc2c(n1C1CCCCC1)C(=O)c1ccccc1C2=O
InChIKey: QLVBDHJSLPKORV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.35, ALogP 3.47, HBA 4, HBD 0, PSA 51.96, QED 0.69
Compound (SMILES): CC(N=C(S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC2CCC1C2
InChIKey: HJDYPRWQFZPBIG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.6, ALogP 3.23, HBA 4, HBD 2, PSA 71, QED 0.43
Compound (SMILES): Cc1ccc(NN2C(=O)C=C(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: ONPUYTXDZFOYJX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.76, ALogP 3.43, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)Nc4ccccc4)CC3)cc21
InChIKey: LKXUOBKQXAYQOV-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 438.46, ALogP 3.21, HBA 5, HBD 2, PSA 94.88, QED 0.65
Compound (SMILES): C=CCn1c2ccccc2c(=O)c2cc(C#Cc3ccccn3)ccc21
InChIKey: LHSUROLMIRFSKT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  20500 nM (pChEMBL 4.688000202178955)
Descriptors: MW 336.39, ALogP 4.14, HBA 3, HBD 0, PSA 34.89, QED 0.31
Compound (SMILES): CN(C)c1ccc(-c2ccc3ncnc(N(C)C)c3c2)cc1
InChIKey: UBZNQOALRSZEOK-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.39, ALogP 3.43, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): O=C(c1[nH]nc2ccccc12)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: JRLSETHHMIZXCA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.49, ALogP 2.86, HBA 4, HBD 1, PSA 86.37, QED 0.55
Compound (SMILES): Cc1ccccc1Nc1nn2c(=O)c3ccccc3nc2s1
InChIKey: FVSMUFZKSNZOGY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.37, ALogP 3.36, HBA 6, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): CC(CC(=O)Nc1ncc([N+](=O)[O-])s1)c1ccccc1
InChIKey: NRMXUVXZYCBQRM-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 291.33, ALogP 3.18, HBA 5, HBD 1, PSA 85.13, QED 0.68
Compound (SMILES): COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC(O)CC4)n3n2)cc1
InChIKey: XYOBVUFBQUSQMO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.48, ALogP 4.03, HBA 6, HBD 1, PSA 62.89, QED 0.56
Compound (SMILES): N#Cc1nccnc1S(=O)(=O)c1cccs1
InChIKey: HGCFMGDVMNCLNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.29, ALogP 1.24, HBA 6, HBD 0, PSA 83.71, QED 0.8
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccccc3F)o2)c(C)n1Cc1cccs1
InChIKey: UPGZKFYFMMWAAW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.53, ALogP 5.38, HBA 7, HBD 0, PSA 60.92, QED 0.29
Compound (SMILES): CCOc1cc(/C=C(\C#N)c2[nH]nc(N)c2C#N)ccc1O
InChIKey: PCQZHJBMIAHXRZ-BJMVGYQFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.3, ALogP 2.03, HBA 6, HBD 3, PSA 131.74, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)NCCCN(C)C)cc1
InChIKey: IFTAUFOEDCOUKF-QJOMJCCJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 510.43, ALogP 4.86, HBA 4, HBD 2, PSA 74.58, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: GEWBGEMWHVXRLS-ZLNRFVROSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 421.52, ALogP 4.18, HBA 4, HBD 1, PSA 72.47, QED 0.58
Compound (SMILES): CCCCC[C@H](O)/C=C/C1=C(CCCCCCC(=O)O)C(=O)CC1
InChIKey: YBHMPNRDOVPQIN-VSOYFRJCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.47, ALogP 4.57, HBA 3, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): CC(C)Oc1cc(NC(=O)C[S+]([O-])CC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl
InChIKey: WMAAYJJDFHPBOY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 511.35, ALogP 5.13, HBA 4, HBD 2, PSA 90.49, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc3sc(-c4ccccn4)nn23)cc1
InChIKey: HNYJEFIKVCVIDI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.44, ALogP 4.21, HBA 6, HBD 0, PSA 55.97, QED 0.55
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1
InChIKey: KNVXXUYZHQCJPS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.5, ALogP 5.3, HBA 5, HBD 1, PSA 67.77, QED 0.52
Compound (SMILES): CN1CCS/C1=C/C=C1/SC(=S)N(Cc2ccccc2)C1=O
InChIKey: FRMWPDYHAMVPCH-FNCQTZNRSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn7) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 > 83283 nM (pChEMBL 4.078999996185303)
Descriptors: MW 348.52, ALogP 3.45, HBA 5, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIKey: CRRSMOUXKQJZPV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 521.02, ALogP 6.06, HBA 6, HBD 2, PSA 101.05, QED 0.28
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc(Cl)c2)cc1
InChIKey: TWRUFDHASJVGCE-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 459.93, ALogP 5.23, HBA 4, HBD 2, PSA 78.45, QED 0.41
Compound (SMILES): COc1ccc(C)cc1NC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: PTRLANIIQYVQQC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.59, ALogP 3.97, HBA 6, HBD 2, PSA 86.8, QED 0.54
Compound (SMILES): Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccc2c(c1)OCO2
InChIKey: XMHTUTLCTOYCSL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.33, ALogP 3.18, HBA 8, HBD 2, PSA 113.04, QED 0.72
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)c3ccccc23)cc1
InChIKey: YNMMVRIQKYUNQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 381.48, ALogP 4.33, HBA 5, HBD 0, PSA 45.15, QED 0.53
Compound (SMILES): Cc1nc(SCC(=O)Nc2cc(C)on2)c2c3c(sc2n1)CCCC3
InChIKey: YDIXFXKLOIDVCZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.49, ALogP 3.91, HBA 7, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): CCOC(=O)CSC1=NC(=O)CS1
InChIKey: RAYUAJGVGHMQCV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 219.29, ALogP 0.91, HBA 5, HBD 0, PSA 55.73, QED 0.66
Compound (SMILES): O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccc(-c2ccccc2)cc1
InChIKey: PSDPQZZFEZXNTB-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 452.54, ALogP 5.62, HBA 7, HBD 0, PSA 73.81, QED 0.22
Compound (SMILES): Cc1ccc(N=C(S)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: VCKSZZUSBYOEKT-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 445.65, ALogP 5.71, HBA 3, HBD 2, PSA 61.77, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)[nH]n2)c(O)c1
InChIKey: MPNWPWDNLZRGBV-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 266.3, ALogP 3.46, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): COCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: OFRSTYLXFWGCQG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.51, ALogP 2.25, HBA 6, HBD 2, PSA 92.79, QED 0.61
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(Nc3ccccc3)nc21
InChIKey: NLSYFSSVAVJYMF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.45, ALogP 3.31, HBA 8, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: BAXFJLFGZNSWBF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 319.36, ALogP 3.79, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(N)cc3C2=O)cc1C
InChIKey: OXHUKLPNXVCKLP-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.3, ALogP 2.69, HBA 3, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCc1ccc(NC2CC(=O)N(c3ccc(OC)cc3OC)C2=O)cc1
InChIKey: IVYDWYLOBKDQEU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.41, ALogP 3.01, HBA 5, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCOCC3)nc21
InChIKey: GICKKAQOZAQDRB-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.44, ALogP 1.4, HBA 9, HBD 0, PSA 82.37, QED 0.67
Compound (SMILES): Cn1c(-c2ccc3ccccc3n2)nc2cnccc21
InChIKey: RFIMLYLCVQGXCD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.3, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): O=C1N/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1c1cccc(Cl)c1
InChIKey: OSSCOCGGWZTOFR-RVDMUPIBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.8, ALogP 2.87, HBA 5, HBD 1, PSA 75.02, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: ZAEYFJDCLMHQSN-HNNXBMFYSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 294.42, ALogP 1.94, HBA 3, HBD 0, PSA 40.62, QED 0.84