lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Cl)cc1N=C(S)N(Cc1cccs1)C1CCCC1
InChIKey: CJGAHDGWPONGMN-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 364.97, ALogP 6.07, HBA 2, HBD 1, PSA 15.6, QED 0.39
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1ccco1
InChIKey: SBZDESZGQNVZOF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.23, ALogP 2.3, HBA 5, HBD 3, PSA 92.6, QED 0.55
Compound (SMILES): O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1
InChIKey: SEIZGZQLOHKBLV-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 311.13, ALogP 1.86, HBA 4, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): O=S(=O)(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCCO2
InChIKey: CKRYEHHWRCYSHY-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 487.55, ALogP 3.03, HBA 7, HBD 1, PSA 84.25, QED 0.55
Compound (SMILES): CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\NNC(=O)c3ccncc3)C2=O)cc1
InChIKey: OSDPNILRUDVVOR-LFIBNONCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.4, ALogP 1.61, HBA 6, HBD 3, PSA 120.5, QED 0.4
Compound (SMILES): COc1ccc(N=C(S)Nc2ccc(OCc3ccccc3)cc2)c(OC)c1
InChIKey: FZSLITOVSXECPA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.5, ALogP 5.31, HBA 4, HBD 2, PSA 52.08, QED 0.32
Compound (SMILES): Sc1nnc(-c2ccncc2)n1Cc1ccco1
InChIKey: PRWBCAUIHYTNSI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 32002 nM (pChEMBL 4.5)
Descriptors: MW 258.31, ALogP 2.27, HBA 6, HBD 1, PSA 56.74, QED 0.73
Compound (SMILES): CCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N=C2S1
InChIKey: HMTDZYGTHYGXHJ-ZXTIBJMCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.53, ALogP 4.82, HBA 5, HBD 1, PSA 73.81, QED 0.74
Compound (SMILES): CCCOc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC
InChIKey: YUUHGOOEBBHKMI-BQYQJAHWSA-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.56, ALogP 3.39, HBA 8, HBD 1, PSA 101.68, QED 0.47
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)NC1=NCCS1
InChIKey: VPMWGEHWRUKTCZ-NTMALXAHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.55, ALogP 2.56, HBA 7, HBD 1, PSA 61.77, QED 0.64
Compound (SMILES): Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c2ncccc12
InChIKey: JCDTVGMPPNKKIW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 307.31, ALogP 4.13, HBA 6, HBD 1, PSA 76.3, QED 0.72
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(\CC(=O)O)c1nc2ccccc2s1
InChIKey: RTLMHOJYSNZDDT-JLHYYAGUSA-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 427.89, ALogP 5.6, HBA 5, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): CN1C(=O)NC(c2ccc(O)cc2)C(C(=O)c2cccs2)C1(O)C(F)(F)F
InChIKey: QFDNUFFOHGSKGW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.38, ALogP 2.9, HBA 5, HBD 3, PSA 89.87, QED 0.69
Compound (SMILES): O=C(COC(=O)c1cncc(Br)c1)NCCC1=CCCCC1
InChIKey: RHPVSNXMCLMEIB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.24, ALogP 3.01, HBA 4, HBD 1, PSA 68.29, QED 0.62
Compound (SMILES): N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2[nH]1
InChIKey: DTCXFVNEUDHVEB-XMHGGMMESA-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 427.47, ALogP 6.23, HBA 5, HBD 1, PSA 83.43, QED 0.34
Compound (SMILES): O=C(NNc1nc(-c2ccccc2)cs1)c1cccs1
InChIKey: YPXGBKCLVDUUCX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.4, ALogP 3.63, HBA 5, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccccc3F)oc2c1
InChIKey: HBRUOCZQTGICHR-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 270.26, ALogP 3.61, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(C)=O)N2c4ccccc4C=C[C@@H]32)cc1
InChIKey: KMQQVCBQKMMPLC-TUFLPTIASA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.42, ALogP 2.67, HBA 5, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): O=C(NC(=S)Nc1ccccc1)c1cccs1
InChIKey: OBQJVYAELQGLJJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 262.36, ALogP 2.87, HBA 3, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)s1
InChIKey: CMSYHNSRNXLHDZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 447.57, ALogP 3.03, HBA 7, HBD 3, PSA 113.08, QED 0.5
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
InChIKey: OJZJBJXHNJXFCJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.5, ALogP 1.88, HBA 7, HBD 2, PSA 98.3, QED 0.66
Compound (SMILES): O=C(Nc1c(C(=O)c2ccccc2)oc2ccccc12)c1cc(-c2ccccc2O)n[nH]1
InChIKey: CURFPPYRXGETPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.43, ALogP 5.01, HBA 5, HBD 3, PSA 108.22, QED 0.34
Compound (SMILES): CCSc1nnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)s1
InChIKey: XWTFXNCYNFNPLU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.88, ALogP 4.52, HBA 7, HBD 1, PSA 80.91, QED 0.52
Compound (SMILES): CCC1(CC)Cc2ccccc2-c2nc(CN3CCOCC3)nc(O)c21
InChIKey: OXSQVQNOSFXDLB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 353.47, ALogP 3.3, HBA 5, HBD 1, PSA 58.48, QED 0.91
Compound (SMILES): CCc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: VHPGHLVFQSUUBF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.54, ALogP 2.41, HBA 5, HBD 2, PSA 93.73, QED 0.63
Compound (SMILES): COc1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: SZNQRLOVTBRQIM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.28, ALogP 3.14, HBA 6, HBD 0, PSA 66.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NCc2ccco2)cc1
InChIKey: BAVFJXSWCUMKDI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.5, ALogP 3.71, HBA 7, HBD 1, PSA 73.47, QED 0.48
Compound (SMILES): COCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1cccc(Oc2ccccc2)c1
InChIKey: UDRSZWHWQPQEBK-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 419.43, ALogP 4.3, HBA 6, HBD 1, PSA 89.21, QED 0.55
Compound (SMILES): Sc1nnc(C2CCCCC2)n1Cc1ccccc1
InChIKey: XILSEGNRZUYELB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.4, ALogP 3.66, HBA 4, HBD 1, PSA 30.71, QED 0.87
Compound (SMILES): Cl.O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NCc1ccco1
InChIKey: KHFYHRBYPFLBTD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.39, ALogP 2.12, HBA 6, HBD 1, PSA 76.19, QED 0.76
Compound (SMILES): CC(=O)c1cc2c(=O)c3cc(C)ccc3oc2nc1C
InChIKey: XUDCPGKZAWCMIA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.28, ALogP 3.16, HBA 4, HBD 0, PSA 60.17, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc3c2CCc2ccccc2-3)cc1OC
InChIKey: GGTKSBGQTCSOOX-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.41, ALogP 3.99, HBA 5, HBD 1, PSA 81.16, QED 0.77
Compound (SMILES): CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HKSZLNNOFSGOKW-VCPDCAFQSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2nnc(N3CCCC3=O)s2)CC1
InChIKey: FNSMKAFZZJLDNY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.56, ALogP 2.72, HBA 6, HBD 2, PSA 94.22, QED 0.62
Compound (SMILES): Cc1ccc(C)c2sc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc12
InChIKey: RNINQQCBKGHMIO-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. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 410.5, ALogP 5.06, HBA 6, HBD 1, PSA 88.37, QED 0.48
Compound (SMILES): COc1ccc(-c2nnc3sc(COc4ccccc4)nn23)cc1
InChIKey: WREAHJIUMZROIP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.39, ALogP 3.44, HBA 7, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): CN(CCOc1ccccc1)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1.O=C(O)C(=O)O
InChIKey: WTKFWIYMYJOQHM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.94, ALogP 2.54, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): C/C=C(\C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O
InChIKey: LXWLOFYIORKNSA-GZTJUZNOSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 622.71, ALogP 3.15, HBA 12, HBD 2, PSA 171.96, QED 0.11
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1ccc(F)cc1
InChIKey: MFUCBYRUQFMVJU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.36, ALogP 3.84, HBA 5, HBD 0, PSA 47.9, QED 0.68
Compound (SMILES): Cc1c(NC(=O)c2c(N)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C
InChIKey: MENRJWVRGJKCQR-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 382.49, ALogP 3.26, HBA 6, HBD 2, PSA 82.05, QED 0.73
Compound (SMILES): CSc1cccc(NC(=S)N2CCCN(Cc3ccccc3F)C2)c1
InChIKey: OPOAZAFXRMLGBM-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 375.54, ALogP 4.41, HBA 3, HBD 1, PSA 18.51, QED 0.63
Compound (SMILES): CCCc1cc(C(N)=O)c(NC(=O)c2cc(C)on2)s1
InChIKey: XKZOKNSLLJTPEF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.35, ALogP 2.35, HBA 5, HBD 2, PSA 98.22, QED 0.88
Compound (SMILES): Cc1cc(C(F)F)nn1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12
InChIKey: GJBSINNAPVZPID-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 500.51, ALogP 0.18, HBA 11, HBD 2, PSA 148.13, QED 0.38
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CSc1nc3cc(C)ccc3[nH]1)OCO2
InChIKey: YWKDFQXJUUSBGN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.43, ALogP 3.53, HBA 6, HBD 2, PSA 93.31, QED 0.52
Compound (SMILES): O=C1C=C(N(CCO)Cc2ccccc2)c2ccccc2C1=O
InChIKey: HCOLIVYGXAABOJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.35, ALogP 2.29, HBA 4, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): Cc1ccc(C)n1-n1c(C)nc2sc(-c3ccccc3)cc2c1=O
InChIKey: NTBYDQWJYWLNKC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.43, ALogP 4.16, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)CNc2ccc(OC(C)C)cc2)c(C)c1
InChIKey: YCZBUCDIDAZHQA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.41, ALogP 4.14, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): NC(=O)c1sc(=S)n(-c2ccc(Br)cc2)c1N
InChIKey: DSLDRNSDVGXMPU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.23, ALogP 2.71, HBA 5, HBD 2, PSA 74.04, QED 0.83
Compound (SMILES): Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCC2
InChIKey: VSYWXZHKEIDEDF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.41, ALogP 0.74, HBA 5, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)Nc1ccc(OC)cc1
InChIKey: ICTUESRHUIFFEB-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 353.38, ALogP 3.92, HBA 4, HBD 3, PSA 92.45, QED 0.62
Compound (SMILES): COc1ccc(Cn2cnc3c(NS(C)(=O)=O)c(C)c(C)cc32)cc1
InChIKey: XKFHHOBYJADYLZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 3.08, HBA 5, HBD 1, PSA 73.22, QED 0.76
Compound (SMILES): Cc1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: IYWAWMLPAXYKLU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.32, ALogP 2.41, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): OCCCCNc1cccc2ccccc12
InChIKey: ZHKPFNWNKYUXFV-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 215.3, ALogP 3.02, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: ZYQNHTKIMUNBEK-GOTSBHOMSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 643.78, ALogP 4.23, HBA 9, HBD 4, PSA 177.81, QED 0.14
Compound (SMILES): c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: BKFIBMYNIKHYPV-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.4, ALogP 3.68, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): COc1cccc(-n2nc(C#N)c(Cl)cc2=O)c1
InChIKey: UFMCKVMKMODNOM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 261.67, ALogP 1.77, HBA 5, HBD 0, PSA 67.91, QED 0.83
Compound (SMILES): c1ccc2oc(-c3csc(NCC4CCCO4)n3)cc2c1
InChIKey: UVSBYNGALMGSBW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.38, ALogP 4.15, HBA 5, HBD 1, PSA 47.29, QED 0.79
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1)c1ccccc1Cl
InChIKey: SGYFCHZPCQWDEF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 401.88, ALogP 3.47, HBA 4, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): Cn1c(SCC(=O)c2cc3ccccc3o2)nnc1-c1ccccc1
InChIKey: BLNIIISLHWDRRU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.42, ALogP 4.2, HBA 6, HBD 0, PSA 60.92, QED 0.4
Compound (SMILES): O=C(c1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIKey: QAKZCVAYLPANQK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 344.37, ALogP 3.84, HBA 6, HBD 1, PSA 72.95, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)N2CCC(=O)N(C(COCc3ccc(Cl)cc3)Cc3ccccc3)CC2)c1
InChIKey: XULGGNHFYJNCBE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.03, ALogP 5.15, HBA 3, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1
InChIKey: RQKOTDMCLGEZTP-FMIVXFBMSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 486.71, ALogP 4.05, HBA 4, HBD 1, PSA 55.89, QED 0.57
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1S(=O)(=O)Cc1ccccc1Cl
InChIKey: GUOPMMJQELJQJM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.84, ALogP 2.91, HBA 6, HBD 0, PSA 77.74, QED 0.71
Compound (SMILES): CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(C)c(C)c2c1=O
InChIKey: KDGSYBWZDAMPRM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 413.57, ALogP 3.77, HBA 6, HBD 0, PSA 55.2, QED 0.48
Compound (SMILES): O=C1/C(=C/c2ccco2)SC(=S)N1C1CCS(=O)(=O)C1
InChIKey: GXKQTSQNBJJWKH-POHAHGRESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.42, ALogP 1.67, HBA 6, HBD 0, PSA 67.59, QED 0.61
Compound (SMILES): Cc1sc(NC(=O)c2cccs2)nc1-c1ccccc1
InChIKey: ZPFCTLLHNLVSMI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.41, ALogP 4.43, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CC(C)c1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC2
InChIKey: NDONWFKCOVRCHO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.43, ALogP 4.39, HBA 6, HBD 1, PSA 76.73, QED 0.58
Compound (SMILES): CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1
InChIKey: AAJIOFUVLXKEJB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.42, ALogP 4.43, HBA 5, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): COc1ccc(OC)c(C2C=C(c3ccc(C)c(C)c3)Nc3nnnn32)c1
InChIKey: GRXFWYCGTLHWGI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 363.42, ALogP 3.36, HBA 7, HBD 1, PSA 74.09, QED 0.77
Compound (SMILES): CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C
InChIKey: JOOMJVFZQRQWKR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.37, ALogP 2.89, HBA 9, HBD 0, PSA 84.18, QED 0.52
Compound (SMILES): CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(OC)c(Cl)c1
InChIKey: FDZQAUSVEAGJOV-FUAMJQMHSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 4055 nM (pChEMBL 5.389999866485596)
Descriptors: MW 395.93, ALogP 5.65, HBA 2, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): Cc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)NCc2ccco2)o1
InChIKey: XUVBTWQQKNYIOG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 46945 nM (pChEMBL 4.329999923706055)
Descriptors: MW 353.3, ALogP 3.37, HBA 5, HBD 1, PSA 73.2, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cn1
InChIKey: AXDIMKHPEMQOND-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.94, ALogP 3.74, HBA 5, HBD 1, PSA 88.6, QED 0.63
Compound (SMILES): O=C1CC(c2ccco2)Cc2nc(N3CCc4ccccc4C3)ncc21
InChIKey: KVTHVFBNISWLNO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.4, ALogP 3.55, HBA 5, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): C=CCN1C(=O)C2(c3ccccc31)C1CCCC=C1C(C#N)=C(N)C2(C#N)C#N
InChIKey: ZNGKIVGFDJUHRB-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 381.44, ALogP 2.97, HBA 5, HBD 1, PSA 117.7, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)nc2c1
InChIKey: TYRKDNTVLBRNOD-WJDWOHSUSA-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 397.39, ALogP 5.03, HBA 6, HBD 1, PSA 117.73, QED 0.29
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(Cl)cc1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: XQNXZPNPMFRPFI-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 446.88, ALogP 2.53, HBA 9, HBD 2, PSA 120.26, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccccc2F)no1
InChIKey: FVPVOHZCLHZWKY-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 449.47, ALogP 4.4, HBA 8, HBD 2, PSA 106.07, QED 0.3
Compound (SMILES): Oc1nc(CSc2ncnc3sccc23)nc2cc(C(F)(F)F)ccc12
InChIKey: MZTBDBIOXZFHSM-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.4, ALogP 4.65, HBA 7, HBD 1, PSA 71.79, QED 0.4
Compound (SMILES): Cc1ccc(Cl)c(OCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: WBBCNDWPAZTOEG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.77, ALogP 3.44, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): Cc1ccsc1/C=C/c1ccc2ccccc2n1
InChIKey: TZZRBHONFLVZSC-CMDGGOBGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.35, ALogP 4.78, HBA 2, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1ccc(Br)o1
InChIKey: NLAQCTYPUSFWMR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.15, ALogP 4.45, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(CCN2CCOCC2)c1=O
InChIKey: MXDRIMMNVDLWSR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.37, ALogP 0.21, HBA 8, HBD 0, PSA 92.63, QED 0.63
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCC3)cc2c1
InChIKey: ZPGXMLVDODNRSO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.6, ALogP 3.07, HBA 9, HBD 1, PSA 92.43, QED 0.52
Compound (SMILES): CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSC(=S)N(CC)CC
InChIKey: GGWFPGAJYPEHPU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 445.57, ALogP 4.4, HBA 9, HBD 1, PSA 93.38, QED 0.4
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2N2CCCCC2)cc1
InChIKey: BWMMXNNGYPFIOS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 577.13, ALogP 4.63, HBA 6, HBD 2, PSA 115.89, QED 0.4
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCOCC2)n1-c1ccccc1F
InChIKey: RNQAOWWHFXLYLK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.37, ALogP 2.27, HBA 7, HBD 0, PSA 90.5, QED 0.51
Compound (SMILES): Cc1ccc(O)c(C2=Nc3ccccc3C2(C)C)c1
InChIKey: CIHJCGSRUKDBSR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 251.33, ALogP 4.11, HBA 2, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): NC1=NC(=O)/C(=C/c2cn(CCC(=O)O)nc2-c2ccc(Cl)cc2)S1
InChIKey: IQHAXELCELAPMH-GHXNOFRVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.83, ALogP 2.61, HBA 6, HBD 2, PSA 110.57, QED 0.78
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: RTUPSKOSFSGHHZ-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: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.46, ALogP 1.88, HBA 5, HBD 2, PSA 109.57, QED 0.83
Compound (SMILES): CCCCc1ccc(-c2ccc(C)cc2O)nc1
InChIKey: NUSNSUWWFFIXST-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.33, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)CSc2ncnc3ccccc23)no1
InChIKey: KDDOCAGTMUZHJD-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: High Throughput Screening Assay for Hsp70 Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 786 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.34, ALogP 2.66, HBA 6, HBD 1, PSA 80.91, QED 0.59