lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C1C=CC(=C(c2cccc(N)c2)c2cccc(N)c2)C=C1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: OILMTGAXBCPFHL-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 287.37, ALogP 3.8, HBA 3, HBD 3, PSA 75.89, QED 0.73
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: CWMIRIPYLCPVHY-CQSZACIVSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.39, ALogP 2.74, HBA 7, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1
InChIKey: WOLSHNAIICIHSF-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 435.44, ALogP 3.42, HBA 6, HBD 1, PSA 78.66, QED 0.53
Compound (SMILES): CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)O)o3)cs2)cc1
InChIKey: KOWXEDFUSOSNGO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.46, ALogP 3.44, HBA 9, HBD 2, PSA 110.37, QED 0.53
Compound (SMILES): O=C(Nc1ccc2sc3ccccc3c(=O)c2c1)c1ccccc1Cl
InChIKey: GDNFHTMLVHWAQG-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 365.84, ALogP 5.32, HBA 3, HBD 1, PSA 46.17, QED 0.49
Compound (SMILES): Clc1ccccc1-c1nc(NCCN2CCOCC2)c2ccccc2n1
InChIKey: PFGNAHWXWSMBLS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 368.87, ALogP 3.69, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccc2c(c1)OCO2
InChIKey: NAFYCSNJLBJRKA-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 450.91, ALogP 4.74, HBA 5, HBD 3, PSA 88.27, QED 0.39
Compound (SMILES): O=Nc1c(O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: YTQXXHALWAQGSY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.16, ALogP 5.1, HBA 4, HBD 1, PSA 54.59, QED 0.68
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(CCC#N)c3n2)c1
InChIKey: XBOMJAJPLPEHSF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.33, ALogP 1.85, HBA 8, HBD 1, PSA 105.72, QED 0.76
Compound (SMILES): COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])s3)C2=O)c1
InChIKey: XYHFPHPBHDRPSH-DHZHZOJOSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.37, ALogP 2.34, HBA 8, HBD 1, PSA 128.08, QED 0.35
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCCCN(C)C)nc(C)nc21
InChIKey: WHXNJEARBFOEJJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.5, ALogP 4.1, HBA 6, HBD 1, PSA 58.87, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)cc1
InChIKey: GZEHCOUUYMDRKD-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 12242 nM (pChEMBL 4.909999847412109)
Descriptors: MW 458.93, ALogP 3.62, HBA 6, HBD 2, PSA 118.12, QED 0.54
Compound (SMILES): OCCCN1c2ccccc2Nc2nnc(-c3ccccc3)cc21
InChIKey: ZNQPBWPWNXLKKI-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 318.38, ALogP 3.72, HBA 5, HBD 2, PSA 61.28, QED 0.77
Compound (SMILES): c1ccc(CCNc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: FIBATSPGNRZQTN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.4, ALogP 4.35, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): C=CCC(Nc1ccccc1)C12C=CC(O1)C(C(=O)OC)=C2C(=O)OC.Cl
InChIKey: HJZRLTSMKCGOFI-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.39, ALogP 2.39, HBA 6, HBD 1, PSA 73.86, QED 0.6
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1
InChIKey: GXUMFSPBOSHKQS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.52, ALogP 3.05, HBA 7, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1
InChIKey: YMBDKNDJNJIXSK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.52, ALogP 5.13, HBA 6, HBD 0, PSA 57.01, QED 0.29
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1
InChIKey: ATQPHPMNDVIOMX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 359.4, ALogP -0.95, HBA 8, HBD 0, PSA 107.68, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VMBFFHZLNCWIEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.49, ALogP 1.09, HBA 5, HBD 2, PSA 95.74, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ccc(N=Nc2ccccc2)cc1)c1ccccc1
InChIKey: JGHSIHWEEQODNJ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 35450 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.4, ALogP 4.9, HBA 4, HBD 1, PSA 70.89, QED 0.67
Compound (SMILES): O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: GIKPKXMPTNRNAI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.59, ALogP 4.01, HBA 7, HBD 1, PSA 97.83, QED 0.59
Compound (SMILES): CCCS(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: ZJEHFZGBHSPLND-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 372.49, ALogP 2.85, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): CCC1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl
InChIKey: DPGPIFODEPGGKB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.41, ALogP 1.59, HBA 8, HBD 1, PSA 113.51, QED 0.51
Compound (SMILES): C=CCc1cc(C=O)cc(OC)c1OCc1ccc(Cl)cc1Cl
InChIKey: AASNTIRVKGZBIV-UHFFFAOYSA-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 = 17396 nM (pChEMBL 4.760000228881836)
Descriptors: MW 351.23, ALogP 5.12, HBA 3, HBD 0, PSA 35.53, QED 0.51
Compound (SMILES): COc1cccc(O)c1O
InChIKey: LPYUENQFPVNPHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 140.14, ALogP 1.11, HBA 3, HBD 2, PSA 49.69, QED 0.57
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1ccco1
InChIKey: XQGHSLYQBZDYJO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.92, ALogP 5.4, HBA 6, HBD 2, PSA 116.23, QED 0.37
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)on2)cc1
InChIKey: NCSMCVZNYCCOGI-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 232.24, ALogP 2.24, HBA 4, HBD 1, PSA 64.36, QED 0.88
Compound (SMILES): O=C(COC(=O)c1[nH]nc2ccccc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: MFFBAVUXCAMGJT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.47, ALogP 2.14, HBA 6, HBD 2, PSA 121.46, QED 0.58
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCCC3(CCN(S(=O)(=O)c4ccccc4)CC3)C2)c1
InChIKey: VTLLJKOMQJTDBH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 438.55, ALogP 3.66, HBA 4, HBD 1, PSA 93.51, QED 0.79
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCC(C)CC2)cc1
InChIKey: OJZQWRXKUXLSSO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.59, ALogP 3.56, HBA 7, HBD 0, PSA 65.18, QED 0.53
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccs1)N1CCCCCC1
InChIKey: BBNAMJBRRFARQZ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 316.45, ALogP 1.82, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)ccc2OC)cc1
InChIKey: XKEAEPFHGBHIRR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 537.59, ALogP 4.94, HBA 8, HBD 2, PSA 128.99, QED 0.29
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1
InChIKey: JLUUSKMNVVFFMQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.47, ALogP 3.07, HBA 7, HBD 0, PSA 73.14, QED 0.48
Compound (SMILES): Cl.Nc1nc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: AIJQZOIKFHECIG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.27, ALogP 3.09, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cc3ccccn3n2)c1
InChIKey: VCJTZWXDMWDKAV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.3, ALogP 2.79, HBA 4, HBD 1, PSA 63.47, QED 0.75
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2cn(Cc4ccccc4)c4ccccc24)N3)C1
InChIKey: NREFQBVXBYJUDS-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 428.56, ALogP 4.59, HBA 5, HBD 2, PSA 49.3, QED 0.5
Compound (SMILES): O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: JWFBAKGMKWVJSO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.44, ALogP 3.5, HBA 7, HBD 1, PSA 81.51, QED 0.64
Compound (SMILES): Cc1cc(SCC(=O)c2ccccc2)n2nc(C)nc2n1
InChIKey: SPGYFZIJBSMMEN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.37, ALogP 2.72, HBA 6, HBD 0, PSA 60.15, QED 0.42
Compound (SMILES): C=CCN1C(=O)C(O)(CC(=O)c2ccc(-n3cccc3)cc2)c2ccccc21
InChIKey: FWQCLAIJFUCLPZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.42, ALogP 3.47, HBA 4, HBD 1, PSA 62.54, QED 0.53
Compound (SMILES): CC(C)OC(=O)c1cccnc1N1CCN(c2cccc(Cl)c2)CC1
InChIKey: AEBHMQALVKZIOJ-UHFFFAOYSA-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 = 19334 nM (pChEMBL 4.710000038146973)
Descriptors: MW 359.86, ALogP 3.63, HBA 5, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): CCOc1ccc2nc(N3C(=O)/C(=C/c4ccc(Cl)cc4)NC3=S)sc2c1
InChIKey: VFQCBFLKVRWDCF-DHDCSXOGSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 415.93, ALogP 4.61, HBA 5, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): NC(=S)Nc1ccc(Oc2ccc(NC(N)=S)cc2)cc1
InChIKey: GPAHOGJQSCYIOZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.43, ALogP 2.79, HBA 3, HBD 4, PSA 85.33, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: AKQRIMAIGHZUEL-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 2907 nM (pChEMBL 5.539999961853027)
Descriptors: MW 310.4, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): N=C1/C(=C/c2cccs2)C(=O)N=C2SN=C(SCc3ccccc3)N12
InChIKey: CJXXFYAGYYIVCZ-KXXGJRMMSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 384.51, ALogP 4.26, HBA 6, HBD 1, PSA 68.88, QED 0.63
Compound (SMILES): O=C(c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1)N1CCCCCC1
InChIKey: FAWVPFHQJOPOLB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.51, ALogP 4.19, HBA 4, HBD 1, PSA 58.1, QED 0.81
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCCNc4ncc(C(F)(F)F)cc4Cl)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LSBRYFBZLVLZKN-BYAHSPKBSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 764.24, ALogP 6.87, HBA 8, HBD 1, PSA 106, QED 0.13
Compound (SMILES): COc1ccc(-c2cc3ccc(OCc4nn[nH]n4)cc3oc2=O)cc1OC
InChIKey: YTYIIPKSEJJKDN-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 2337 nM (pChEMBL 5.630000114440918)
Descriptors: MW 380.36, ALogP 2.57, HBA 8, HBD 1, PSA 112.36, QED 0.51
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccccc4)c(=O)n(Cc4cccs4)c3n2)c1
InChIKey: GMLKDFLNOCMUGV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.52, ALogP 4.72, HBA 8, HBD 1, PSA 81.93, QED 0.41
Compound (SMILES): COc1cccc(NSC2(Cl)C(=O)c3ccccc3OC2(C)C)c1
InChIKey: YJSNMBCYQQULAC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.87, ALogP 4.74, HBA 5, HBD 1, PSA 47.56, QED 0.63
Compound (SMILES): COc1ccccc1OCC(=O)Sc1ccc(C)cc1
InChIKey: IQMBLFGTCSGJOW-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 288.37, ALogP 3.7, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CC(C)=NOc1cc(NC(=O)CCl)cc([N+](=O)[O-])c1
InChIKey: IELJCNPHFSSWQX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 17372 nM (pChEMBL 4.760000228881836)
Descriptors: MW 285.69, ALogP 2.55, HBA 5, HBD 1, PSA 93.83, QED 0.39
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: IRERBAPJPAMZEP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.33, ALogP 3.18, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2c2ccc(C)cc2)cc1
InChIKey: DLXSTEDPCGWODW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.5, ALogP 3.39, HBA 4, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CCOC(=O)c1cc(C#N)c(Oc2ccccc2OC)nc1-c1ccccc1
InChIKey: ZIPQMFCKSSOUFP-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 374.4, ALogP 4.6, HBA 6, HBD 0, PSA 81.44, QED 0.59
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: HMSBOTBYKOECEA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 6802 nM (pChEMBL 5.170000076293945)
Descriptors: MW 459.46, ALogP 3.23, HBA 7, HBD 0, PSA 106.09, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2C)c(OC)c1
InChIKey: IRTVXRMTMWIMEH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.34, ALogP 4.01, HBA 4, HBD 1, PSA 60.7, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1
InChIKey: AEUFQMMHORQIAB-QPJJXVBHSA-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 430.48, ALogP 2.4, HBA 6, HBD 1, PSA 94.17, QED 0.73
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: OSRRXHGMUNUMRB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 367.84, ALogP 4.03, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): Cc1ccc2[nH]c(-c3ccccc3N)nc2c1
InChIKey: LRDGQNBZALRXLA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 223.28, ALogP 3.12, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): c1cncc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIKey: XYRSIIPMFTZWDA-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 356.39, ALogP 4.03, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): CC1(C)C(O)C=C[C@@]2(C)C1CC(=O)O[C@@]1(C)C3=CC(=O)OC(c4ccoc4)[C@]3(C)CCC21
InChIKey: NCNXULVCMORARX-HXHDBIJLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.54, ALogP 4.51, HBA 6, HBD 1, PSA 85.97, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(Cl)cc1
InChIKey: IZWOKUYAVQSMKE-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 384.85, ALogP 3.85, HBA 5, HBD 1, PSA 76.36, QED 0.58
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1C
InChIKey: MFDXKWQZOYSRTF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.32, ALogP 5.04, HBA 5, HBD 3, PSA 113.33, QED 0.5
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2ccc(OC)cc2)c1C
InChIKey: JTVTYQJGAQTJPU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.35, ALogP 4.23, HBA 5, HBD 1, PSA 76.04, QED 0.66
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)N=C2N)ccc1O
InChIKey: OVJVVTLPOZCJIU-POHAHGRESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.31, ALogP 2.36, HBA 5, HBD 2, PSA 84.91, QED 0.87
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(Br)cn1
InChIKey: VLKHCWKBVBYCPJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.15, ALogP 3.4, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1CN1CCC(C)CC1
InChIKey: SWLRMOYLLOZQCB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.43, ALogP 1.85, HBA 10, HBD 0, PSA 104.1, QED 0.59
Compound (SMILES): CCc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccccn2)cc1
InChIKey: INWBQGWULWZBFO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.51, ALogP 5.04, HBA 2, HBD 1, PSA 28.16, QED 0.62
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: FFKJYBCOIQYEPX-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 355.86, ALogP 5.3, HBA 2, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): COc1cc(OC)c(C2CC(=O)N3CN(c4ccccc4)CSC3=C2C#N)cc1OC
InChIKey: RZIAEFGZOOVYAC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.52, ALogP 3.93, HBA 7, HBD 0, PSA 75.03, QED 0.7
Compound (SMILES): CC(C)C1OC2c3cccc4cccc(c34)C2N1c1ccccc1
InChIKey: JQNZEWLIHFYAOQ-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 315.42, ALogP 5.45, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)C1C(c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)C2C=CC(C#N)=CN12
InChIKey: BAHWTZLXOWHIGV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 515.41, ALogP 5.24, HBA 5, HBD 0, PSA 78.24, QED 0.51
Compound (SMILES): CCOC(=O)c1cc2cc(C)ccc2[nH]1
InChIKey: KMVFKXFOPNKHEM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 203.24, ALogP 2.65, HBA 2, HBD 1, PSA 42.09, QED 0.76
Compound (SMILES): O=C1OC(Nc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: JVFWIZULPZDEPG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.26, ALogP 2.7, HBA 5, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)NC1CC1
InChIKey: GUOFRHAUOGBFPY-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 392.43, ALogP 4.18, HBA 5, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): CSC1=N/C(=C\c2ccc(C)cc2)C(=O)S1
InChIKey: RZOIKOBXXSZKQT-YFHOEESVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.36, ALogP 3.33, HBA 4, HBD 0, PSA 29.43, QED 0.71
Compound (SMILES): COc1ccc2c(=O)c(-c3nc(C)cs3)coc2c1
InChIKey: YNXUOZQWIMSWGH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 273.31, ALogP 3.23, HBA 5, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): CN(C)CCOc1ccc(NC2c3ccccc3CSc3ccc(Cl)cc32)cc1.O.O=C(O)/C=C\C(=O)O
InChIKey: GFGIAUVHCHHIDP-FJOGWHKWSA-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 425, ALogP 6.09, HBA 4, HBD 1, PSA 24.5, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NC(N=C(S)Nc2ccc(S(N)(=O)=O)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: LYOQSTRXZXQVFD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 511.84, ALogP 3.17, HBA 5, HBD 4, PSA 122.88, QED 0.21
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)s1
InChIKey: OZZZSNYSAXZKLG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.42, ALogP 4.57, HBA 6, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)N2C3C=CC(C3)C2(C(F)(F)F)C(F)(F)F)cc1
InChIKey: GUAQAAUEJQSNKZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.27, ALogP 4.26, HBA 1, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3ccc(OCc4ccccc4)cc3c2c1COC
InChIKey: ALBKMJDFBZVHAK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.44, ALogP 4.62, HBA 5, HBD 1, PSA 73.44, QED 0.47
Compound (SMILES): CN(C)c1cccc(C(=O)n2cc(C(=O)c3cc(F)ccc3O)cn2)c1
InChIKey: TVYLKCWJJZHCMH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.35, ALogP 2.71, HBA 6, HBD 1, PSA 75.43, QED 0.73
Compound (SMILES): Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2O)cc1
InChIKey: UETHIFLWBSWERZ-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 327.39, ALogP 4.27, HBA 4, HBD 1, PSA 61.32, QED 0.6
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1
InChIKey: QMNHDUJCIDOJGW-MLAKCTNMSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.63, ALogP 4.37, HBA 5, HBD 2, PSA 114.09, QED 0.42
Compound (SMILES): Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1
InChIKey: JDBSGKGTKLQVEM-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.32, ALogP 3.45, HBA 6, HBD 2, PSA 94.58, QED 0.72
Compound (SMILES): CCOC(=O)COc1ccc2c(c1Cl)N=S=N2
InChIKey: ASCKOXMMPDSQNQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.71, ALogP 3.01, HBA 5, HBD 0, PSA 60.25, QED 0.8
Compound (SMILES): CCOc1cc(-c2noc(N)c2C#N)cc(OCC)c1OCC
InChIKey: OLALEGDVRAAJRH-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 317.35, ALogP 2.99, HBA 7, HBD 1, PSA 103.53, QED 0.84
Compound (SMILES): O=C(COc1ncnc2ccccc12)c1ccc2c(c1)OCCO2
InChIKey: ZRAOAMQWVDSPMC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.32, ALogP 2.66, HBA 6, HBD 0, PSA 70.54, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C(\N)C(Cl)(Cl)Cl)nc1
InChIKey: BPICEFQNJLNAQX-CLFYSBASSA-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 319.58, ALogP 2.44, HBA 4, HBD 2, PSA 91.8, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCCCCC3)no2)c1
InChIKey: PVFGMJONQCMETJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 300.36, ALogP 3.37, HBA 4, HBD 0, PSA 55.57, QED 0.87