lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(OC(F)F)c(Cl)c1
InChIKey: BMQFHNRBXLDKPP-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 357.7, ALogP 4.49, HBA 4, HBD 2, PSA 93.5, QED 0.61
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(Nc3ccc(OC)c(OC)c3)nc3ccccc23)C1
InChIKey: MAQHNJPNBXBTGZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.53, ALogP 4.41, HBA 7, HBD 1, PSA 89.99, QED 0.52
Compound (SMILES): O=C(CCCSc1nnc(SCCCC(=O)c2ccc(F)cc2)s1)c1ccc(F)cc1
InChIKey: JTOPEVWGGXIPMH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.61, ALogP 6.33, HBA 7, HBD 0, PSA 59.92, QED 0.17
Compound (SMILES): CC(C)CCN1C(=O)c2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2C1=O
InChIKey: GTFCXDAWZGACJQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.47, ALogP 2.23, HBA 5, HBD 2, PSA 126.64, QED 0.7
Compound (SMILES): CCOc1ccc2nc(NC(=O)CN3CCN(c4ccccn4)CC3)sc2c1
InChIKey: UDHIMDSNSOMCIB-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 6339.1 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.5, ALogP 2.85, HBA 7, HBD 1, PSA 70.59, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cc1
InChIKey: UOFOKNBGWSHUMG-VLGSNPHXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 510.6, ALogP 7.79, HBA 2, HBD 0, PSA 16.13, QED 0.27
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CNC(=O)c1ccc2ccccc2c1
InChIKey: WZVCVWIYUKEBFF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 409.87, ALogP 3.32, HBA 3, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CCCn1c(=O)c(C(=O)Nc2ccccc2C)c(O)c2ccccc21
InChIKey: IQXRVKPAGTURSD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 336.39, ALogP 3.68, HBA 4, HBD 2, PSA 71.33, QED 0.76
Compound (SMILES): O=C(NC(=S)N1CCc2ccccc21)c1ccco1
InChIKey: UYYYUHGQCPCTGK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.33, ALogP 2.36, HBA 3, HBD 1, PSA 45.48, QED 0.81
Compound (SMILES): O=C(NN=Cc1c(O)ccc2ccccc12)c1ccc[n+](CCO)c1.[Cl-]
InChIKey: SNDQMFSNJSSHKJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.37, ALogP 1.59, HBA 4, HBD 3, PSA 85.8, QED 0.38
Compound (SMILES): COc1ccc(CN(CC2CCCO2)C(=O)CN2C(=O)COc3ccccc32)cc1OC
InChIKey: CKUQSDRZKMUIRQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 440.5, ALogP 2.64, HBA 6, HBD 0, PSA 77.54, QED 0.63
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc3[nH]c(O)nc3c2)c(C)c1
InChIKey: PMHDEKPSSFITSW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.4, ALogP 2.99, HBA 4, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(COc3cccc(C)c3)o2)cc1
InChIKey: AQBKKIJDBGDJKV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.43, ALogP 4.24, HBA 6, HBD 0, PSA 65.22, QED 0.47
Compound (SMILES): CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1C
InChIKey: BCOKENSPGQCKLE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.47, ALogP 1.28, HBA 8, HBD 2, PSA 102.14, QED 0.59
Compound (SMILES): Cc1ccc(COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)cc1
InChIKey: MXILKGGJBABLTB-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 375.44, ALogP 4.91, HBA 2, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): Cc1[nH]c2ccccc2c1N=Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: HYTLUKJIYJEYLQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.31, ALogP 4.29, HBA 4, HBD 3, PSA 115.11, QED 0.62
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc2c(c1)OCCO2
InChIKey: AFSDHMBEJDMIIF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.81, ALogP 3.65, HBA 6, HBD 1, PSA 49.17, QED 0.72
Compound (SMILES): CC1(C)CC(CCNCc2ccc3c(c2)OCO3)(Cc2ccccc2)CCO1.Cl
InChIKey: DJUZSOXWQMTYTB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 381.52, ALogP 4.71, HBA 4, HBD 1, PSA 39.72, QED 0.71
Compound (SMILES): N#Cc1c(NC(=O)Cn2c(=O)oc3ccccc32)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: RWKGLAAFPMCMRK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.44, ALogP 5.03, HBA 6, HBD 1, PSA 101.17, QED 0.42
Compound (SMILES): Cc1cccc(CN2C(=O)N/C(=C/c3cc(C)n(-c4ccccn4)c3C)C2=O)c1
InChIKey: OYBFKXJCLJHRCG-DEDYPNTBSA-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 386.46, ALogP 3.89, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)NC4CCN(Cc5ccccc5)CC4)c3c2c1
InChIKey: GKMXWTJHUDLKQM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  2113.3 nM (pChEMBL 5.675000190734863)
Descriptors: MW 430.51, ALogP 3.23, HBA 6, HBD 1, PSA 80.37, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)CN=C(S)N(Cc2ccccc2)Cc2ccccc2F)cc1
InChIKey: CNCBMVFXKFLFMM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 435.57, ALogP 4.74, HBA 2, HBD 2, PSA 44.7, QED 0.31
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\Nn3cnnc3)c3ccccc3C2=O)cc1
InChIKey: ZLPWXVRACXNZGE-YVLHZVERSA-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 361.36, ALogP 2.06, HBA 7, HBD 1, PSA 89.35, QED 0.57
Compound (SMILES): O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIKey: PYEXRXZPKBZQMI-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 419.59, ALogP 3.01, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CC(=O)c1ccc2noc(-c3ccc(C)cc3)c2c1
InChIKey: BFDRTFJBJCJMOB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 251.28, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): Cc1cc2oc(=O)cc(C)c2cc1NC(=O)CCC(=O)O
InChIKey: CILFZGCNSJVUNB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.29, ALogP 2.21, HBA 4, HBD 2, PSA 96.61, QED 0.84
Compound (SMILES): Cc1c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2c1ccc1ccccc12
InChIKey: LQHXIHRCPQYPDL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.46, ALogP 3.34, HBA 6, HBD 2, PSA 128.7, QED 0.46
Compound (SMILES): COc1ccc(NC(S)=Nc2ccccn2)cc1
InChIKey: PZCDNWLGSCLQCC-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 259.33, ALogP 3.12, HBA 3, HBD 2, PSA 46.51, QED 0.51
Compound (SMILES): COc1cc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1OC
InChIKey: SAADZRJBOQGELC-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 382.42, ALogP 2.88, HBA 5, HBD 3, PSA 92.81, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc(SCCCO)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: GIAPQSNCTCTTML-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 394.88, ALogP 1.61, HBA 8, HBD 1, PSA 82.05, QED 0.51
Compound (SMILES): Cc1cccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)c1
InChIKey: YQNOQZALLOQMPY-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 319.41, ALogP 3.96, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): COc1cc(Br)cc(CNc2ccc(F)c([N+](=O)[O-])c2)c1O
InChIKey: BFVRIUDNVCSMTQ-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 371.16, ALogP 3.82, HBA 5, HBD 2, PSA 84.63, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(S)=Nc2cccc(C)c2)c1
InChIKey: DFRKKXPHBSZWPG-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 407.56, ALogP 4.06, HBA 4, HBD 2, PSA 71, QED 0.41
Compound (SMILES): O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: RYVUHYGNJYJUDK-JYFHCDHNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 529.48, ALogP 4.3, HBA 5, HBD 1, PSA 62.24, QED 0.49
Compound (SMILES): CCN(C(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)C1CCCCC1
InChIKey: YKGVAQNADXXBHV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 539.99, ALogP 4.09, HBA 8, HBD 2, PSA 156.15, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1
InChIKey: QQMGVLUWEANAQL-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 488.53, ALogP 1.25, HBA 9, HBD 1, PSA 139.79, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: ASPBUUVBTWTTAK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.6, ALogP 3.43, HBA 4, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1ccccc1
InChIKey: ASVVJSABVKPZKA-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 420.52, ALogP 4.11, HBA 7, HBD 1, PSA 90.87, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(c2nc(-c3cccs3)cc(C(F)(F)F)n2)CC1
InChIKey: VJKGGIWBRBGGFB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 386.4, ALogP 3.5, HBA 6, HBD 0, PSA 58.56, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1Cl
InChIKey: CEIJHYFEIASGMY-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.94, ALogP 3.32, HBA 4, HBD 2, PSA 95.58, QED 0.75
Compound (SMILES): CCCCn1nc2cc(C(=O)NC3CCCc4ccccc43)ccc2c1OCC
InChIKey: BLYSRVMJHGAIMN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.52, ALogP 5.04, HBA 4, HBD 1, PSA 56.15, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cccc(C)c2)=C(C#N)C1c1ccco1
InChIKey: ZRZHUTCJVMOEDT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.59, ALogP 5.36, HBA 7, HBD 2, PSA 104.36, QED 0.4
Compound (SMILES): CCN1C(=O)/C(=C2/C=Cc3ccccc3N2C)OC1=S
InChIKey: PCDSJXDRRITFCZ-OUKQBFOZSA-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 286.36, ALogP 2.52, HBA 4, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(O)cc(N)nc2n(C)c1=O
InChIKey: QYKJAKMJYFUJKK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 222.2, ALogP -1.08, HBA 7, HBD 2, PSA 103.14, QED 0.59
Compound (SMILES): O=C1C2=C(N=C(S)NC2c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: DDYQKZUSGWNVSC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 515.85, ALogP 6.12, HBA 4, HBD 3, PSA 56.73, QED 0.37
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: NUZDAZCTZRICGP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.51, ALogP 4.14, HBA 5, HBD 3, PSA 79.46, QED 0.55
Compound (SMILES): Cc1nn(C)cc1C1C2=C(CC(C)(C)CC2=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: GZPBSMPILJHKDP-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 443.59, ALogP 5.62, HBA 5, HBD 0, PSA 55.2, QED 0.6
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(-c2ccccc2)cs1
InChIKey: PIINYFIBEOHSPR-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 487.56, ALogP 2.63, HBA 8, HBD 1, PSA 114.9, QED 0.51
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: SFAPBYVIAPGZNP-XSFVSMFZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 505.96, ALogP 5.04, HBA 7, HBD 1, PSA 113.43, QED 0.22
Compound (SMILES): COc1ccccc1N1C(=O)CC(N(O)c2ccccc2)C1=O
InChIKey: MRQTVZBGUZCLOQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.33, ALogP 2.22, HBA 5, HBD 1, PSA 70.08, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(Cc3ccc(Cl)cc3)no2)cc1OC
InChIKey: SXAMNHNOVZQXKL-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53042
Assay: Binding affinity to rat PPP5C (428 to 430 residues) phosphatase domain expressed in Escherichia coli BL21-codonplus (DE3)-RIL cells using para-nitrophenyl phosphate as substrate assessed as dissociation constant at 10^5 nM
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 330.77, ALogP 4, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): COc1ccc(-c2noc(CN3CCN(c4ccccc4F)CC3)n2)cc1OC
InChIKey: ZEFFABDIQVZHCG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.44, ALogP 3.22, HBA 7, HBD 0, PSA 63.86, QED 0.63
Compound (SMILES): Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
InChIKey: VHTWQYDDWUZRJI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.33, ALogP 2.59, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CCCC(=O)OCCNc1cc(SCCC(=O)OC)c2nonc2c1[N+](=O)[O-]
InChIKey: IBWBJYBDNQFYOX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.42, ALogP 2.54, HBA 11, HBD 1, PSA 146.69, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)C(Nc2cccc(C)c2)c2ccccc2)cc1
InChIKey: WRCXFULUOFBSED-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.43, ALogP 5.1, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl
InChIKey: GJGHBJCMOWRRSZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.96, ALogP 5.45, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): COc1ccc(Nc2cccccc2=O)cc1
InChIKey: BSTMKBHGUSVLCI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 227.26, ALogP 2.8, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N
InChIKey: LJQUHLGVZYCMOX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.38, ALogP 5.08, HBA 6, HBD 1, PSA 101.54, QED 0.49
Compound (SMILES): CN1C(=O)/C(=C\C=C2/CCCN2C)N(C)C1=S
InChIKey: SXRPCRZFBUCPSR-KZZDLZNXSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 251.35, ALogP 1.17, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)nc3)[nH]c2cc1C
InChIKey: XRDOQFVKEXQRKF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.57, ALogP 3.91, HBA 6, HBD 1, PSA 95.33, QED 0.44
Compound (SMILES): Cc1cccc(-n2cnc(C(=O)NN=C(S)Nc3ccc(Cl)cc3)c2)n1
InChIKey: LZYDGSHJACEGJF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.87, ALogP 3.27, HBA 5, HBD 3, PSA 84.2, QED 0.28
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(N)=S)c(=N)n(CCCN4CCOCC4)c3nc12
InChIKey: HSGJGKRYIUTTKS-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 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 412.52, ALogP 0.79, HBA 8, HBD 2, PSA 101.64, QED 0.47
Compound (SMILES): C[C@H]1CC[C@H]2C(=O)N3[C@H](c4ccccc4Br)[C@@H](C)CC[C@H]3C(=O)N2[C@@H]1c1ccccc1Br
InChIKey: YGMXIMZNJPPKHM-ZNVGPNBVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 560.33, ALogP 6.26, HBA 2, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): CC(c1ccccc1)n1c(S)nnc1-c1ccncc1
InChIKey: PHFZUAFDRUJDIE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.37, ALogP 3.24, HBA 5, HBD 1, PSA 43.6, QED 0.75
Compound (SMILES): CC(C)NC1=NN=C(c2ccc(F)cc2)CS1
InChIKey: AWMXVXSTGPACIP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.33, ALogP 2.63, HBA 4, HBD 1, PSA 36.75, QED 0.88
Compound (SMILES): O=c1nc2n(Cc3ccccc3)c3ccccc3cc-2c(=O)[nH]1
InChIKey: HXUDVRBCISXVSU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.32, ALogP 2.24, HBA 4, HBD 1, PSA 67.75, QED 0.58
Compound (SMILES): COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)cc1
InChIKey: FAIMXTPBTXEZOU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.65, ALogP 6.3, HBA 3, HBD 2, PSA 40.29, QED 0.33
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)N1CCc2ccccc21
InChIKey: DWWDWWQVAVSXPZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 321.33, ALogP 2.76, HBA 4, HBD 0, PSA 59.75, QED 0.7
Compound (SMILES): COc1ccccc1Cn1c(=O)c2ccccc2n2c(Sc3ncnc4sccc34)nnc12
InChIKey: QQSHOLGUYIMNHQ-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 472.56, ALogP 4.26, HBA 10, HBD 0, PSA 87.2, QED 0.35
Compound (SMILES): Clc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1
InChIKey: HEDWETQQXGZNDG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.86, ALogP 4.28, HBA 4, HBD 0, PSA 19.37, QED 0.7
Compound (SMILES): COC(=O)c1cc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)oc1C
InChIKey: WICASHVWMLFYOL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.49, ALogP 5.19, HBA 7, HBD 0, PSA 78.11, QED 0.32
Compound (SMILES): CCCn1c(C(=O)OC)cc2c1ccn2-c1ccc(F)cc1
InChIKey: DWGFNMRHMGURGK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.33, ALogP 3.77, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): Cc1cccc(OCc2nnc(SCc3cc(=O)n4cc(Br)ccc4n3)o2)c1
InChIKey: YRYXHWUKSFQKBT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.33, ALogP 4.02, HBA 8, HBD 0, PSA 82.52, QED 0.4
Compound (SMILES): O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCc1ccc2c(c1)OCO2
InChIKey: UCDCNUGIXHXJMX-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 418.47, ALogP 3.98, HBA 6, HBD 1, PSA 69.56, QED 0.48
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1
InChIKey: BAARBASMVPSFBE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 361.63, ALogP 4.2, HBA 4, HBD 1, PSA 64.69, QED 0.74
Compound (SMILES): O=C(O)/C=C/C(=O)NNc1ccc([N+](=O)[O-])cc1
InChIKey: WWEXRVIEQKEYJM-AATRIKPKSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 251.2, ALogP 0.68, HBA 5, HBD 3, PSA 121.57, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)c1cnc2ccccn2c1=O
InChIKey: XWHKHNXFNKFALO-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 279.3, ALogP 2.26, HBA 4, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12
InChIKey: NCRPSOQXGUPGPE-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 457.62, ALogP 4.06, HBA 6, HBD 1, PSA 72.8, QED 0.54
Compound (SMILES): O=C1CCC(=O)N1c1cccc(-c2nc3ccccc3o2)c1
InChIKey: FOBYSJJSPYUTAD-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 292.29, ALogP 3.15, HBA 4, HBD 0, PSA 63.41, QED 0.68
Compound (SMILES): Nc1ccc(OCCCc2c(N)nc(N)nc2N)cc1
InChIKey: MCMZSMFKUGARGW-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  7730 nM (pChEMBL 5.111999988555908)
Descriptors: MW 274.33, ALogP 0.82, HBA 7, HBD 4, PSA 139.09, QED 0.47
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIKey: IMVLDMIKBFVSIY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 527.3, ALogP 6.48, HBA 5, HBD 2, PSA 102.09, QED 0.23
Compound (SMILES): Clc1ccc2oc(-c3ccccc3)cc(=[NH+]CCCN3CCOCC3)c2c1.F[B-](F)(F)F
InChIKey: LHTUSBJCMUUWGV-UHFFFAOYSA-O
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.89, ALogP 4.38, HBA 4, HBD 0, PSA 37.97, QED 0.61
Compound (SMILES): COC(=O)c1cc(C(=O)OC)n(Cc2ccc(C)cc2)c1C
InChIKey: MXZFKKRJQUYGIW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.34, ALogP 2.73, HBA 5, HBD 0, PSA 57.53, QED 0.81
Compound (SMILES): Cc1ccc(OCn2c(=O)sc3ccccc32)cc1
InChIKey: AEKMWRLCDJMDOT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.34, ALogP 3.41, HBA 4, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): COc1ccc(C2SCCN2C(S)=Nc2ccc(Cl)cc2)cc1
InChIKey: BNSMXFMCHJCBAR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.92, ALogP 5.01, HBA 3, HBD 1, PSA 24.83, QED 0.47
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)C1C2CCCCC21
InChIKey: PSMOGSNQNUFBEU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.31, ALogP 2.47, HBA 4, HBD 2, PSA 84.27, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: RYUNNJOZXWRKPH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 372.8, ALogP 4.41, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)COc3ccc(C(=O)c4ccccc4C(=O)O)cc32)c1
InChIKey: QEFSFDLLHLAHIG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 415.45, ALogP 4.16, HBA 4, HBD 1, PSA 83.91, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: PKHCOKPNSGKIDV-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 309.68, ALogP 4.03, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc(N2CN(CCc3ccccc3)CN=C2S)cc1
InChIKey: BIHPEXBRJDRAAX-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 369.49, ALogP 3.43, HBA 5, HBD 1, PSA 45.14, QED 0.63
Compound (SMILES): Cc1cccc(-n2c(Cc3cc(O)nc(O)n3)nnc2SC(C)C)c1
InChIKey: JDJUTZIBAZUBRK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.44, ALogP 2.87, HBA 8, HBD 2, PSA 96.95, QED 0.68
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)C1
InChIKey: WWFOTYGKDHOKDL-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 421.54, ALogP 2.77, HBA 5, HBD 2, PSA 109.57, QED 0.77
Compound (SMILES): S=C(Nc1cccc2ccccc12)NC1CCCCC1
InChIKey: YQNAYSUOOGCTIN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 284.43, ALogP 4.46, HBA 1, HBD 2, PSA 24.06, QED 0.8