lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: HHTUHEBEHDKNTP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.44, ALogP 2.85, HBA 8, HBD 1, PSA 87.5, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=S)[nH]c2ccc(Cl)cc2c1=O
InChIKey: RQVWKVOCNDMZNH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.84, ALogP 3.05, HBA 4, HBD 1, PSA 41.03, QED 0.86
Compound (SMILES): Cc1ccc(N=C(S)N(C)N)cc1Cl
InChIKey: SIOYSIMZBADQND-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 229.74, ALogP 2.37, HBA 2, HBD 2, PSA 41.62, QED 0.26
Compound (SMILES): CC(=O)c1cc2c(O)c(O)ccc2o1
InChIKey: WYJZNQIVRNPORS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 192.17, ALogP 2.05, HBA 4, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCCCCC2)c1
InChIKey: AWOMJFVKLQWCLM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.34, ALogP 3.32, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): C[C@@H](C(=O)O)/C(=C/c1ccc2c(c1)OCO2)C(=O)O
InChIKey: WIISKXZMFXNYTA-CPLNQPMESA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.23, ALogP 1.6, HBA 4, HBD 2, PSA 93.06, QED 0.8
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cccnc2O)c(C)n1CCc1ccc(F)cc1
InChIKey: GMHSPABZZWSATN-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 = 18210 nM (pChEMBL 4.739999771118164)
Descriptors: MW 396.42, ALogP 3.63, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: NIGGSJPHSLPOQK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.43, ALogP 3.79, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3ccccc3c2)c1
InChIKey: NHMOMGBLOPOWHY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.59, ALogP 3.96, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)/C(C#N)=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)s2)cc1
InChIKey: VOJASFWFKFRZBL-CPNJWEJPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 470.51, ALogP 5.76, HBA 7, HBD 1, PSA 122.06, QED 0.16
Compound (SMILES): O=C(CCn1c(=O)oc2ccccc21)NCCN1CCc2ccccc2C1
InChIKey: WHBYZZCYQXKSOS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.43, ALogP 2.16, HBA 5, HBD 1, PSA 67.48, QED 0.73
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1CN1CCOCC1.Cl
InChIKey: GGQGQTYOYZWXLH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 289.33, ALogP 2.44, HBA 5, HBD 0, PSA 51.91, QED 0.81
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)NC3=N1
InChIKey: MTFMUKZILVPGHJ-CWVVSJDFSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 475.5, ALogP 1.86, HBA 9, HBD 1, PSA 106.53, QED 0.52
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)Sc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c(C)c1
InChIKey: VZDALZCMJBDFOL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 501.63, ALogP 6.14, HBA 6, HBD 1, PSA 79.37, QED 0.26
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC3=NCCS3)c3cc(Br)ccc3n2)o1
InChIKey: QCFMZXFBNPNPJD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.3, ALogP 4.4, HBA 5, HBD 1, PSA 67.49, QED 0.67
Compound (SMILES): Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1
InChIKey: VZMIMONWQGIZIP-XDHOZWIPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.4, ALogP 3.59, HBA 4, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCC2)s1)c1ccc(Cl)cc1
InChIKey: LNHHORHITWROTI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.89, ALogP 2.62, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): CN(c1ncnc(N)c1[N+](=O)[O-])C1CCCCC1
InChIKey: SZDOTIOYHFNYFO-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  46850 nM (pChEMBL 4.328999996185303)
Descriptors: MW 251.29, ALogP 1.74, HBA 6, HBD 1, PSA 98.18, QED 0.65
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1Cc1ccc(OC)cc1
InChIKey: VNBVUWVNSHXGIJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 583.68, ALogP 5.72, HBA 8, HBD 0, PSA 99.21, QED 0.26
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1
InChIKey: YEOJPRQUQRUJNI-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 313.4, ALogP 4.05, HBA 3, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): Nc1nnc(Cc2ccc(Cl)cc2Cl)s1
InChIKey: VWFJPGHKRXMPGJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.15, ALogP 3.02, HBA 4, HBD 1, PSA 51.8, QED 0.9
Compound (SMILES): Cc1ccc(Cl)c(OCCCN(C)Cc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: YFGMNUIOUUTLHZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.83, ALogP 4.55, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccc2c(c1)OCO2
InChIKey: LIRSUYKAUMQUQA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 314.3, ALogP 2.18, HBA 5, HBD 1, PSA 90.7, QED 0.67
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccon1
InChIKey: QRLQJYYKGIGXHI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 264.31, ALogP 2.66, HBA 5, HBD 1, PSA 64.36, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccco1)NCc1ccco1
InChIKey: ZTAOSUGWSJDISW-AATRIKPKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 217.22, ALogP 2.2, HBA 3, HBD 1, PSA 55.38, QED 0.8
Compound (SMILES): Cc1[nH]c2ccccc2c1C(C#N)(C#N)C1C(=O)c2ccccc2C1=O
InChIKey: STVUWNZRVYWDSV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.35, ALogP 3.46, HBA 4, HBD 1, PSA 97.51, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC
InChIKey: SGHIEBHVVYQHKA-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 409.41, ALogP 4.08, HBA 4, HBD 1, PSA 54.04, QED 0.83
Compound (SMILES): CCCn1c(C)nc2cc(Cl)c(N3CCN(c4nc(-c5ccc(C)cc5)cs4)CC3)cc21
InChIKey: IGVFFEWTONRZIO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.05, ALogP 6.17, HBA 6, HBD 0, PSA 37.19, QED 0.35
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(C3CCCC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: URVLSDOYMWBFID-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 558.43, ALogP 4.23, HBA 8, HBD 0, PSA 99.21, QED 0.36
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2ccccc2)C1
InChIKey: CXGNTMRGHGRVCB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.42, ALogP 2.12, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIKey: UQOKZDUUBVGFAK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.32, ALogP 5.06, HBA 3, HBD 0, PSA 46.38, QED 0.5
Compound (SMILES): CCCn1nc(Oc2nc(NC(C)C)nc(N(C)C)n2)ccc1=O
InChIKey: YPJYPDDLDKFGFK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.4, ALogP 1.52, HBA 9, HBD 1, PSA 98.06, QED 0.81
Compound (SMILES): CC(Sc1nnnn1C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: LQLUHCIVKJWMGE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 355.42, ALogP 3.12, HBA 7, HBD 1, PSA 81.93, QED 0.68
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)Nc4nc(C)cs4)c(C)n3n2)c1
InChIKey: QRUZWBOEIDPJFC-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 451.55, ALogP 4.37, HBA 8, HBD 1, PSA 90.64, QED 0.45
Compound (SMILES): CCc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1
InChIKey: HLELWOBUKKUKLD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.5, ALogP 4.39, HBA 5, HBD 1, PSA 68.02, QED 0.37
Compound (SMILES): C=CC(C1=CC(=O)C=CC1=O)c1ccc(O)cc1
InChIKey: UANJXPQIKSWBEQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 240.26, ALogP 2.3, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): COc1ccc(Nc2nc3ccc(C)cc3nc2-n2nc(C)cc2C)cc1Cl
InChIKey: DBOUAAFQHDFKKW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.88, ALogP 5.15, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): O[C@@H](c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@@H]1CCCCN1
InChIKey: VKLJPGAHSLIQKH-FPOVZHCZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.87, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3=NNC(=O)CC3)CC2)cc1
InChIKey: PASTUVBEEKISLU-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 316.36, ALogP 0.61, HBA 5, HBD 1, PSA 74.24, QED 0.89
Compound (SMILES): C=CCc1cccc2cc(C(=O)Nc3ccc(F)cc3)c(=O)oc12
InChIKey: XGUIQBXFLIOZJK-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 323.32, ALogP 3.91, HBA 3, HBD 1, PSA 59.31, QED 0.58
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1
InChIKey: MWLBMGPQZJDFKZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin) using Ac-RYQK(Ac)-AMC as substrate by Fluor de Lys assay
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 236.28, ALogP 0.93, HBA 5, HBD 1, PSA 75.64, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cnn2cccnc12
InChIKey: PZXPPALXARGMQF-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 286.72, ALogP 2.31, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): COc1ccc(-n2nnnc2C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: NTDAHTGUMRCYTH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.5, ALogP 2.55, HBA 7, HBD 0, PSA 90.21, QED 0.64
Compound (SMILES): Brc1ccc(OCc2nnnn2-c2ccccc2)cc1
InChIKey: KQKNLKAWXPJGFB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.17, ALogP 3, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): CN=C(S)N1N=C(c2ccccc2)CC1c1ccccc1Cl
InChIKey: BBYFZWXQKILYRQ-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 329.86, ALogP 4.41, HBA 2, HBD 1, PSA 27.96, QED 0.49
Compound (SMILES): CC(C)C(C(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIKey: ZWNMXXPGTHQGFN-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 366.37, ALogP 2.67, HBA 5, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)NCc1ccco1
InChIKey: XBUBVRJVYZXXOV-AATRIKPKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.26, ALogP 1.75, HBA 5, HBD 1, PSA 81.68, QED 0.64
Compound (SMILES): Cc1ccc(-n2c(SCC(N)=O)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1
InChIKey: VDQNFNBQMODDJF-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 431.56, ALogP 4.15, HBA 5, HBD 1, PSA 77.98, QED 0.5
Compound (SMILES): O=C1CS/C(=C\S(=O)(=O)c2ccc(Cl)cc2)N1
InChIKey: KXUWWMFEWAJUGE-POHAHGRESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.77, ALogP 1.78, HBA 4, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): Cc1ccc2cc(CCNS(=O)(=O)c3ccc(F)cc3)c(O)nc2c1
InChIKey: UHOLRGYPNYATFJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.41, ALogP 2.91, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIKey: SJKNLGFGOFDDJI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.35, ALogP 4.16, HBA 4, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): O=C(NCc1cccnc1)c1ccc([N+](=O)[O-])o1
InChIKey: OBZHOVWNZIVCCZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 247.21, ALogP 1.51, HBA 5, HBD 1, PSA 98.27, QED 0.65
Compound (SMILES): O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCSCC1
InChIKey: QESOVQBFJKDCAE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.37, ALogP 3.46, HBA 5, HBD 0, PSA 55.57, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc2oc(-c3cccc(O)c3)nc2c1
InChIKey: UCTFKBGKVAFVLT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67615 nM (pChEMBL 4.170000076293945)
Descriptors: MW 256.22, ALogP 3.11, HBA 5, HBD 1, PSA 89.4, QED 0.56
Compound (SMILES): O=S1(=O)C=C(Sc2nc3ccccc3s2)c2ccccc21
InChIKey: BKZOIKUBPIWBKV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.44, ALogP 4.17, HBA 5, HBD 0, PSA 47.03, QED 0.71
Compound (SMILES): CCC(C)NCCCCOc1cc(C)cc(C(C)C)c1
InChIKey: OCLXWBHRPPKNPW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.45, ALogP 4.67, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CCn1c(C)c(C(=O)Nc2ccc(OC)cc2)c2cc(OC)ccc21
InChIKey: BOAJDGRKACVGDN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 338.41, ALogP 4.24, HBA 4, HBD 1, PSA 52.49, QED 0.76
Compound (SMILES): COc1cc2cc(CN(CCO)S(=O)(=O)c3ccccc3Cl)c(O)nc2cc1OC
InChIKey: RROWKXZUTWXYJR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.92, ALogP 2.79, HBA 7, HBD 2, PSA 109.19, QED 0.54
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c1
InChIKey: SIAITERJSKUIOP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.41, ALogP 3.19, HBA 4, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccccc2F)cc1C
InChIKey: DLOJJDDVBDPLHR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.31, ALogP 3.46, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): C[C@]12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1
InChIKey: UOACKFBJUYNSLK-CKCGOSOXSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.57, ALogP 6.13, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): COc1cc(/C=C(\NC(C)=O)C(=O)Nc2cccc(O)c2)ccc1OC(C)=O
InChIKey: JTZUFKHPIFPJPO-MFOYZWKCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.39, ALogP 2.44, HBA 6, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3)CC2)cc1
InChIKey: NRDDETQQWYZKTQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.46, ALogP 1.61, HBA 5, HBD 0, PSA 76.15, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIKey: RCNNPKVZVYQDCH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.25, ALogP 3.04, HBA 7, HBD 0, PSA 100.52, QED 0.54
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1Cl
InChIKey: HUMJXLGUUGNQCK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.19, ALogP 2.3, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: XYZYIWJPBQEBNA-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 381.41, ALogP 0.13, HBA 6, HBD 0, PSA 104.3, QED 0.74
Compound (SMILES): CC1CCN(CCC(=O)N2CCCc3c2c(=O)oc2ccc(O)cc32)CC1
InChIKey: SXMYOKFZRAJOQD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.45, ALogP 2.9, HBA 5, HBD 1, PSA 73.99, QED 0.84
Compound (SMILES): O=C1N=C(N2CCCC2)S/C1=C\c1cccc(Br)c1
InChIKey: GPFYMPXJAKGHIU-XFXZXTDPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.24, ALogP 3.52, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): Nc1ccc(S(=O)(=O)NCc2nccs2)cc1
InChIKey: HCOWLDHROCIEDD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 269.35, ALogP 1.2, HBA 5, HBD 2, PSA 85.08, QED 0.82
Compound (SMILES): O=C(NCCSC1CCCCC1)c1ccccc1
InChIKey: SFPSILNFENYSSQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.41, ALogP 3.48, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1ccc(-c2nnc(-c3cc4c(C(F)(F)F)nn(C)c4s3)o2)cc1
InChIKey: MSQIRRPORWLJRA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.35, ALogP 4.68, HBA 6, HBD 0, PSA 56.74, QED 0.52
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccccc1
InChIKey: DLNCASBDPGAELF-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 295.37, ALogP 3.45, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccco1
InChIKey: JKTNVICARSIWED-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 289.68, ALogP 3.24, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccccc2)sc2c1CCN(CC)C2
InChIKey: LVQLOMDPDLGKOX-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 389.55, ALogP 4.33, HBA 5, HBD 2, PSA 53.93, QED 0.35
Compound (SMILES): NC(=O)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: INUIZDIUNODVLY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.85, ALogP 3, HBA 7, HBD 1, PSA 116.4, QED 0.63
Compound (SMILES): COc1cc2c(=O)n(Cc3ccccc3)c(=O)n(CC(=O)NCC3CCCO3)c2cc1OC
InChIKey: FZFIJQFXTLVJCK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.5, ALogP 1.52, HBA 8, HBD 1, PSA 100.79, QED 0.56
Compound (SMILES): Cc1csc(N(C)C(=O)CSc2nnc(COc3cccc4ccccc34)o2)n1
InChIKey: JRFANCPSAMMMLL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.52, ALogP 4.32, HBA 8, HBD 0, PSA 81.35, QED 0.41
Compound (SMILES): CC1(C)Cc2nc3nc(S)nc(O)c3cc2CO1
InChIKey: DPIBMWYRWSEAMJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.32, ALogP 1.87, HBA 6, HBD 2, PSA 68.13, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)cc1OC
InChIKey: BBWVEHSVQLVGQL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.36, ALogP 4.28, HBA 7, HBD 1, PSA 90.89, QED 0.51
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)NCc2ccco2)n1CCc1ccccc1
InChIKey: RXMIKAWXBLXXDA-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 435.55, ALogP 3.45, HBA 7, HBD 1, PSA 77.88, QED 0.39
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1
InChIKey: NLEPUZOSVZOFCF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.34, ALogP 0.96, HBA 5, HBD 2, PSA 105.33, QED 0.61
Compound (SMILES): NNC(=O)c1cc2ccccc2cc1O
InChIKey: FDNAQCWUERCJBK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 202.21, ALogP 1.15, HBA 3, HBD 3, PSA 75.35, QED 0.37
Compound (SMILES): Cc1ccc(-n2ncc3c(NCCCN4CCCC4=O)ncnc32)c(C)c1
InChIKey: PKFWWMUQDGQMLJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.45, ALogP 2.86, HBA 6, HBD 1, PSA 75.94, QED 0.68
Compound (SMILES): Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1ccccc1Cl
InChIKey: NVQNADPRMOAQOX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.92, ALogP 6.89, HBA 4, HBD 2, PSA 62.24, QED 0.15
Compound (SMILES): O=C(CNC(=O)c1[nH]cnc1C(=O)NCc1ccccc1)OCc1ccccc1
InChIKey: UWVWAJDWKYXLCI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.42, ALogP 1.81, HBA 5, HBD 3, PSA 113.18, QED 0.51
Compound (SMILES): CCCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: HJFXLLDTHKAWLC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.33, ALogP 3.69, HBA 6, HBD 1, PSA 94.36, QED 0.36
Compound (SMILES): Brc1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1
InChIKey: ILQMHDVSDVLRAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.29, ALogP 4.24, HBA 6, HBD 0, PSA 55.97, QED 0.48
Compound (SMILES): O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: URKISAKLESWHGC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.53, ALogP 1.62, HBA 8, HBD 1, PSA 104.73, QED 0.51
Compound (SMILES): Cc1n[nH]c(O)c1N=Nc1ccccc1C#N
InChIKey: HCBZDKLRXHEABD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 227.23, ALogP 2.71, HBA 5, HBD 2, PSA 97.42, QED 0.77
Compound (SMILES): CC1CCC2C(=O)OC(COc3ccc(C(C)(C)C)cc3)CN2C1c1ccc(Br)cc1
InChIKey: DLEVNGZCWJKWOR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 486.45, ALogP 5.89, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)cc1
InChIKey: LYHNMUNFVWVSOY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.56, ALogP 2.86, HBA 5, HBD 1, PSA 92.78, QED 0.66
Compound (SMILES): O=C(CCC1CC(=O)Nc2ccccc21)NCc1ccccc1
InChIKey: KAPMGKBCDUYLFE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.38, ALogP 3.21, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=C(c1ccc(Cn2cc(Br)cn2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: XMBOMYVWTOHSIF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.33, ALogP 3.66, HBA 4, HBD 0, PSA 41.37, QED 0.64
Compound (SMILES): CCC(C)Cn1c(S(=O)(=O)O)nc2ccccc21
InChIKey: XORLGSXZTUDSFL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.34, ALogP 2.33, HBA 4, HBD 1, PSA 72.19, QED 0.86
Compound (SMILES): COc1ccc(C2=CC3=CC(=O)C(C)(O)C(=O)C3=CO2)cc1
InChIKey: BTXIJBYTUHGAQY-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 45572 nM (pChEMBL 4.340000152587891)
Descriptors: MW 298.29, ALogP 1.78, HBA 5, HBD 1, PSA 72.83, QED 0.84
Compound (SMILES): CCN1C(=O)/C(=C/N(C(C)=O)c2ccccc2)N(c2ccccc2)C1=S
InChIKey: NATNSCSPRLIHAB-JXAWBTAJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.46, ALogP 3.53, HBA 3, HBD 0, PSA 43.86, QED 0.61