lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)C1CC1
InChIKey: KALYNDCGLCYRDR-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 252.73, ALogP 3.3, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(-n3[nH]c(=O)c(C)c3C)n2)cc1
InChIKey: CHBYZRJINZCOBD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.47, ALogP 3.47, HBA 9, HBD 3, PSA 118.98, QED 0.41
Compound (SMILES): COc1cnc(SCc2c(Cl)cccc2Cl)nc1Cl
InChIKey: CIUYXQBWHOLYJI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.64, ALogP 4.74, HBA 4, HBD 0, PSA 35.01, QED 0.46
Compound (SMILES): CCOC(=O)N1CCN(C(c2ccc(C(C)C)cc2)c2sc3nc(C)nn3c2O)CC1
InChIKey: QVPQZNOBNQEQRG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 443.57, ALogP 3.79, HBA 8, HBD 1, PSA 83.2, QED 0.65
Compound (SMILES): C[C@@H]1OC=C2[C@@H](O)[C@H]3O[C@H]3C(=O)[C@]23[C@@H]2O[C@H](C)C(C4=C2[C@@H](O)[C@H]2O[C@@H]2C4=O)[C@@H]13
InChIKey: HJZHVRIBNUVKQX-QCMSQJJFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.37, ALogP -0.97, HBA 8, HBD 2, PSA 118.12, QED 0.51
Compound (SMILES): N#Cc1cn(Cc2ccc(F)c(Cl)c2)c(=O)nc1Nc1ccccc1N
InChIKey: ZGNDTIRETPEBIT-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  19481 nM (pChEMBL 4.710000038146973)
Descriptors: MW 369.79, ALogP 3.28, HBA 6, HBD 2, PSA 96.73, QED 0.69
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=O)c1ccccc1Cl
InChIKey: YQYRCVDROHSHJD-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 394.26, ALogP 3.48, HBA 3, HBD 3, PSA 87.3, QED 0.68
Compound (SMILES): Cc1ccc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1.[Br-]
InChIKey: UCUCNTDTBSYRPE-UHFFFAOYSA-M
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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 288.37, ALogP 3.83, HBA 1, HBD 0, PSA 20.95, QED 0.53
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1ccnc2nc(N3CCOCC3)nn12
InChIKey: WSZFAMFCUKAGLB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.26, ALogP 3.41, HBA 7, HBD 0, PSA 64.78, QED 0.68
Compound (SMILES): c1ccc2c(N3CCCCC3)nc(N3CCCC3)nc2c1
InChIKey: BDTGZELZUBXECI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 3.22, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): COc1cc(/C=C2\CC(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIKey: MJDXFEMLLSXKAL-ROUMAOROSA-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 468.55, ALogP 5.2, HBA 7, HBD 0, PSA 72.45, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1
InChIKey: ISHUWUUSXWVXDS-NRFANRHFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 541.65, ALogP 3.43, HBA 7, HBD 3, PSA 142.72, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2)cc1
InChIKey: LVYDELZFKNPPPV-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 343.41, ALogP 1.71, HBA 4, HBD 3, PSA 79.46, QED 0.58
Compound (SMILES): Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1ccccc1
InChIKey: QWVVKRYKLTWLHG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.47, ALogP 3.09, HBA 6, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): CCc1c(C(=O)NN=C(S)NCCc2ccccc2)csc1C
InChIKey: SXBJYYWZXKGNLH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.51, ALogP 3.38, HBA 3, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): CCOC(=O)c1sc2nc(NC(=O)C3CCCCC3)sc2c1C
InChIKey: PVLWNRZJLRNKRJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.48, ALogP 4.36, HBA 6, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1
InChIKey: FURHZGVBHWSUIM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.95, ALogP 5.1, HBA 6, HBD 1, PSA 77.52, QED 0.38
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN=C2CCCC2)c1
InChIKey: NEDBYFUJQYPBCT-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 387.46, ALogP 3.16, HBA 5, HBD 2, PSA 96.86, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)cc1
InChIKey: YPGPDVHKGYUGNJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.34, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.64
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1CCCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: HZWPOLHNDNVIIT-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 380.44, ALogP 1.38, HBA 4, HBD 0, PSA 74.76, QED 0.41
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)cc1Cl)C1CC1
InChIKey: VKAJOVUJHWBMKD-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 304.2, ALogP 2.72, HBA 2, HBD 3, PSA 53.16, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: KJUCETCKLGEAOP-HAHDFKILSA-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 413.48, ALogP 4.2, HBA 3, HBD 3, PSA 87.13, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)NCCCN(C)C)cc1
InChIKey: MXXPOBMGINPDNZ-QJOMJCCJSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.98, ALogP 4.75, HBA 4, HBD 2, PSA 74.58, QED 0.35
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1-c1cccc([N+](=O)[O-])c1
InChIKey: QOZASFMCZPUFTP-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 292.72, ALogP 3.42, HBA 4, HBD 0, PSA 65.14, QED 0.38
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: UYEIDOYVPPSRBY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.47, ALogP 3, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccs1
InChIKey: ZCLIKWNYNSNXHG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.4, ALogP 2.83, HBA 4, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): CC1(C)CC2(CCO1)N1CC3(C)CN2CC(C)(C1)C3O
InChIKey: PDIXWXRVZLZMKD-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 280.41, ALogP 1.29, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)c2C(N)=O)C1.Cl
InChIKey: FKTXKVKHQLJULM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.61, ALogP 2.84, HBA 6, HBD 2, PSA 112.81, QED 0.56
Compound (SMILES): CCN(CC)C(=O)CN1CCN(c2ncccn2)CC1.O=C(O)C(=O)O
InChIKey: DFXMUFBCXLMKDX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 277.37, ALogP 0.47, HBA 5, HBD 0, PSA 52.57, QED 0.78
Compound (SMILES): CCc1ccc(OCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIKey: PXLXUVNKZXYMFD-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 357.45, ALogP 5.09, HBA 2, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): Cc1cc(C)c(-c2csc(-c3cc4ccccc4oc3=O)n2)cc1C
InChIKey: YHNRTYPHRLHITQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.44, ALogP 5.51, HBA 4, HBD 0, PSA 43.1, QED 0.45
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NC1CCCCC1
InChIKey: HQWOCAARWHVCHI-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 420.49, ALogP 2.36, HBA 6, HBD 2, PSA 114.71, QED 0.63
Compound (SMILES): CC(=O)c1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1
InChIKey: QBOIXDCYFVGLBU-WJDWOHSUSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.76, ALogP 4.11, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): CC1CC[C@@]23CCC4(C)[C@@]5(C)CCC6C(C)(C)C(=O)CC[C@@]6(C)C5C=C[C@@]4(OC2=O)C3C1C
InChIKey: SHDSXTLKCOGMKJ-PDACGKEISA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 452.68, ALogP 6.75, HBA 3, HBD 0, PSA 43.37, QED 0.3
Compound (SMILES): Cc1ccc(OCC(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)cc1C
InChIKey: BTXWJMVVMDBPBX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.39, ALogP 3.57, HBA 4, HBD 1, PSA 62.13, QED 0.88
Compound (SMILES): Clc1ccc(-c2ccc(-c3nn4c(-c5ccco5)nnc4s3)o2)cc1
InChIKey: QSXAJTTZOIBNQC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.81, ALogP 5.03, HBA 7, HBD 0, PSA 69.36, QED 0.45
Compound (SMILES): COc1cc(C(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc(OC)c1OC
InChIKey: AKYDDEVGTBVFEN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.42, ALogP 4.77, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): Br.O=C(CN1CCCCC1)c1cccc(Br)c1
InChIKey: HCEJNHONALFMRK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.18, ALogP 3.12, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: VAMMLEVWZVXKEQ-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_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 60096 nM (pChEMBL 4.21999979019165)
Descriptors: MW 440.93, ALogP 2.36, HBA 8, HBD 1, PSA 93.01, QED 0.67
Compound (SMILES): Cc1nc2sccc2c(=O)n1-c1ccccc1Cl
InChIKey: ZNSCMECDJHRZQL-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 276.75, ALogP 3.41, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): COC(=O)C1NN=C(C(=O)c2ccc(Br)cc2)C1c1cccc(Br)c1
InChIKey: HMLHALZGFGWREU-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 466.13, ALogP 3.68, HBA 5, HBD 1, PSA 67.76, QED 0.55
Compound (SMILES): O=C(Nn1cnc2ccccc2c1=O)C1CCCCC1
InChIKey: ULVUFPOWRJIRRB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 2.05, HBA 4, HBD 1, PSA 63.99, QED 0.91
Compound (SMILES): CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1ccccc1Cl
InChIKey: FAZONUNVZIKOOM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.97, ALogP 5.24, HBA 5, HBD 0, PSA 65.37, QED 0.39
Compound (SMILES): CC(NC(=O)C(C)N1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: VFXNKINWQFISSJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 322.36, ALogP 2.55, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): O=C(NN=C(S)Nc1ccc(Br)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: OGTNJANPSONZFG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 480.34, ALogP 3.24, HBA 6, HBD 3, PSA 109.1, QED 0.2
Compound (SMILES): COc1ccc(-c2ccc3c(N)c(C(=O)c4cccc(OC)c4)sc3n2)cc1
InChIKey: IBIGIRDXZXAEOR-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 390.46, ALogP 4.79, HBA 6, HBD 1, PSA 74.44, QED 0.5
Compound (SMILES): Cc1cccc(CN2CCc3c([nH]c4ccccc34)C2CC(C)C)n1
InChIKey: QHMQAJKQNLVVLL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.48, ALogP 5.02, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c2O/C(=C\C=C\c2ccccc2)C3=O)CC1
InChIKey: SVOGPOIFXQFHAB-DDIODMMUSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 3.7, HBA 5, HBD 1, PSA 53.01, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2ccc(Br)o2)cc1
InChIKey: KBRDRANHTAYJQF-CSKARUKUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.17, ALogP 3.6, HBA 4, HBD 1, PSA 75.26, QED 0.68
Compound (SMILES): CCC(C)c1ccc(NC(=O)C2CC2)cc1
InChIKey: FFJKVRCOUHEYOK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 217.31, ALogP 3.55, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(/C=C/NNC(=O)c1ccccc1)c1ccccc1
InChIKey: MDSLOAFAKDESOU-VAWYXSNFSA-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 266.3, ALogP 2.32, HBA 3, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): CC(=O)c1c(N2CCN(c3ccc(F)cc3)CC2)nc(=S)n(Cc2ccccc2)c1C
InChIKey: QJGFLFQWZLGHSD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.56, ALogP 4.64, HBA 6, HBD 0, PSA 41.37, QED 0.43
Compound (SMILES): CCOC(=O)c1cc2oc(C(c3nnnn3C3CCCCC3)N3CCOCC3)cc2[nH]1
InChIKey: VUKNJWUZHOXJBW-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 428.49, ALogP 2.85, HBA 9, HBD 1, PSA 111.3, QED 0.6
Compound (SMILES): COc1ccc(C(O)c2nc3ccccc3s2)cc1
InChIKey: IBZWNCTWDYZBNG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.34, ALogP 3.39, HBA 4, HBD 1, PSA 42.35, QED 0.79
Compound (SMILES): CCN(N)C(S)=Nc1ccc(F)cc1
InChIKey: GIIOAQMDRGROTR-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 213.28, ALogP 1.94, HBA 2, HBD 2, PSA 41.62, QED 0.26
Compound (SMILES): CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIKey: QNVKSKXBXCMFAL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 505.61, ALogP 5.03, HBA 6, HBD 0, PSA 66.46, QED 0.39
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2cccs2)cn1
InChIKey: NFIGDHFZYDVCQX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.36, ALogP 3.13, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCCC2)c1N
InChIKey: SHANSGUGXZSFFB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 459.53, ALogP 1.64, HBA 8, HBD 3, PSA 149.87, QED 0.57
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccc(Cl)cc4c3C)cc2)c1C
InChIKey: YCEJFOSSJLJUAW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.91, ALogP 5.05, HBA 6, HBD 2, PSA 114.44, QED 0.43
Compound (SMILES): CCCCN(CC)C(=O)CSc1nc(O)c2sc(=S)n(-c3ccc(OCC)cc3)c2n1
InChIKey: PODRENQZVLJRTP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 38840 nM (pChEMBL 4.409999847412109)
Descriptors: MW 478.67, ALogP 5.06, HBA 9, HBD 1, PSA 80.48, QED 0.25
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)c(C)[nH]1
InChIKey: YNRINJTUILGZIP-YWEYNIOJSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 238.34, ALogP 2.12, HBA 3, HBD 2, PSA 44.89, QED 0.58
Compound (SMILES): c1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1
InChIKey: MDOCWQYMGLTFKB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.4, ALogP 2.52, HBA 6, HBD 1, PSA 71.75, QED 0.79
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)o1
InChIKey: JYSMMOUAALMTBV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 386.43, ALogP 2.71, HBA 6, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCCc2c[nH]c3ccccc23)cc1C
InChIKey: WMBRJOZBZRKLMT-BUVRLJJBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.5, ALogP 4.51, HBA 3, HBD 3, PSA 87.13, QED 0.38
Compound (SMILES): O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1ccccc1
InChIKey: JNZUFYUAVSWSJA-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 375.84, ALogP 4.03, HBA 6, HBD 1, PSA 77.25, QED 0.63
Compound (SMILES): CCC(C(=O)NCCC[C@H]1CN2C(=NC[C@@H]2Cc2ccc(O)cc2)N1CCc1ccc(C)cc1)c1ccccc1
InChIKey: WMJNZKXMNBGMRL-XNVRKLAPSA-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 = 33234.5 nM (pChEMBL 4.480000019073486)
Descriptors: MW 538.74, ALogP 5.3, HBA 5, HBD 2, PSA 68.17, QED 0.31
Compound (SMILES): CCc1c(C(=O)NN2C(=O)C3C4CCC(O4)C3C2=O)csc1C
InChIKey: UMYTWNNDLRIQMO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 334.4, ALogP 1.43, HBA 5, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccc(OC(=O)c4ccc(Cl)cc4)cc2)N3)C1
InChIKey: NMWGBMCKLXFLQQ-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 453.95, ALogP 4.46, HBA 6, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)C1CC1
InChIKey: RCIJAXXYMNMRPW-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 308.34, ALogP 2.75, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): Oc1cc(O)c2sc3nc(-c4cccnc4)cc(C(F)(F)F)c3c2n1
InChIKey: RKJVIPPDRQKDOQ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 58160 nM (pChEMBL 4.239999771118164)
Descriptors: MW 363.32, ALogP 4.34, HBA 6, HBD 2, PSA 79.13, QED 0.53
Compound (SMILES): COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12
InChIKey: FXTYXRKGGVCCSD-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 321.26, ALogP 3.2, HBA 5, HBD 0, PSA 56.49, QED 0.68
Compound (SMILES): FC(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)[nH]n1
InChIKey: ZWSZMCHCLUELLC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.21, ALogP 4.7, HBA 1, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)CN1CCOCC1
InChIKey: BGAUTUXCUXJHRE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.49, ALogP 1.86, HBA 6, HBD 1, PSA 76.46, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C2C(C)C)cc1
InChIKey: ZEBUYEAXBDUDCE-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.49, ALogP 3.12, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): Cc1ccc(N=C(S)NCc2ccccc2Cl)c(C)c1
InChIKey: IYDVUEXVHZVYCI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.85, ALogP 4.66, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NVKOWLVSRGVSNC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.49, ALogP 0.66, HBA 7, HBD 4, PSA 164.89, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1Cl
InChIKey: YTSLAGVKEWEVQQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 382.81, ALogP 3.27, HBA 7, HBD 2, PSA 111.86, QED 0.56
Compound (SMILES): O=C(CCC1CCCC1)Nc1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: VSQUNIFZLZOAQW-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 7748 nM (pChEMBL 5.110000133514404)
Descriptors: MW 351.45, ALogP 3.92, HBA 3, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): COc1ccccc1CNc1cc(CSc2ccc(Cl)cc2)nc(C)n1
InChIKey: BBGKPWLXJBFAPJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.92, ALogP 5.35, HBA 5, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): COC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1
InChIKey: LYRUSFDONVWEBH-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12602.61 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.48, ALogP 1.71, HBA 8, HBD 1, PSA 98.98, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YERULVNDORMQHU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 425.48, ALogP 3.45, HBA 6, HBD 1, PSA 93.14, QED 0.58
Compound (SMILES): CCOC(=O)c1cc2c(nc1N=C(S)Nc1ccccc1)CC(C)(C)OC2
InChIKey: VHBADPWMRMLANN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.49, ALogP 4.14, HBA 5, HBD 2, PSA 72.81, QED 0.36
Compound (SMILES): Cc1cc(OCCCSc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)ccc1Cl
InChIKey: KZQGPFWXAIIZPC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.04, ALogP 5.91, HBA 6, HBD 1, PSA 72.28, QED 0.26
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2n1
InChIKey: LHQDIBXVCNSSNZ-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 389.46, ALogP 3.05, HBA 5, HBD 0, PSA 62.74, QED 0.64
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)cc1
InChIKey: UOGDUKMRHIQONY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.51, ALogP 2.74, HBA 9, HBD 1, PSA 94.82, QED 0.63
Compound (SMILES): O=C(O)C1CCCCC1C(=O)NCCc1ccncc1
InChIKey: SHFXMTJZLYNCPQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.34, ALogP 1.63, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O
InChIKey: NLRVCTAQYTWYQX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.9, ALogP 4.18, HBA 5, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): NC(=O)C1CC(=O)N(c2ccc(OCc3ccc(F)cc3)cc2)C1
InChIKey: RGLJZYQQYJTOCU-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 328.34, ALogP 2.24, HBA 3, HBD 1, PSA 72.63, QED 0.91