lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(NC(=O)/C=C\c2ccco2)c2ccc(OC)c(OC)c2)cc1
InChIKey: QHUZYYMRLOAKCM-QBFSEMIESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.44, ALogP 4.22, HBA 5, HBD 1, PSA 69.93, QED 0.58
Compound (SMILES): Cn1c(N)c(C(=O)CCl)c(=O)n(Cc2ccccc2)c1=O
InChIKey: FULPZUISZUKLQB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.74, ALogP 0.6, HBA 6, HBD 1, PSA 87.09, QED 0.66
Compound (SMILES): CN=C(S)N=NC1=C(O)c2cccc3cccc1c23
InChIKey: KRWQZIWIXGPFKD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.33, ALogP 3.9, HBA 3, HBD 2, PSA 57.31, QED 0.35
Compound (SMILES): O=C(CSc1nnnn1C1CCCC1)c1ccc2c(c1)OCCO2
InChIKey: MLFNXCDIELDJPL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.41, ALogP 2.53, HBA 8, HBD 0, PSA 79.13, QED 0.61
Compound (SMILES): COc1ccc2cc3cc(C(=O)Nc4ccc5c(c4)OCCO5)oc3nc2c1
InChIKey: RJIVZQUSRLXEKU-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 376.37, ALogP 4.01, HBA 6, HBD 1, PSA 82.82, QED 0.58
Compound (SMILES): CCc1nnc(SCC(=O)NC2CCCCC2)nc1CC
InChIKey: YDQVFPNHGJYVSD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.45, ALogP 2.54, HBA 5, HBD 1, PSA 67.77, QED 0.82
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)cc1
InChIKey: MLZXIPOJVOTTGL-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 332.4, ALogP 4.19, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@@H]4[C@@H](O)C[C@]5(C)[C@H]([C@@H]6COC(=O)C6)CC[C@@]5(O)[C@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O
InChIKey: ZTFGOPUOTATSAL-ONNWVZONSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 586.68, ALogP -1.44, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): O=C(NCc1cccnc1)NC(C(F)(F)F)C(F)(F)F
InChIKey: KXOUVRUPOUZVSF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 301.19, ALogP 2.37, HBA 2, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2cc(OCc3nn[nH]n3)ccc12
InChIKey: UMSKCORREAPKBZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.27, ALogP 0.82, HBA 7, HBD 2, PSA 131.2, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2-c2nccs2)cc1
InChIKey: PWOSSTGJSCERQZ-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 335.39, ALogP 3.52, HBA 6, HBD 0, PSA 57.01, QED 0.57
Compound (SMILES): COc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2N)c1
InChIKey: KDZKDCAVTDZXKF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.42, ALogP 2.84, HBA 7, HBD 2, PSA 94.64, QED 0.42
Compound (SMILES): COc1ccc(-c2nnc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c3ccccc23)cc1
InChIKey: AAQNIDPVFJWWOB-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 489.58, ALogP 5.31, HBA 8, HBD 2, PSA 106.1, QED 0.32
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1C
InChIKey: WJZOHFIICTUWEB-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 447.51, ALogP 2.41, HBA 6, HBD 2, PSA 125.64, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cn1
InChIKey: DSFGQBOPYHSKKO-QHHAFSJGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.72, ALogP 3.12, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): SC1=NC(c2ccccc2)N2C(S)=NC(c3ccccc3)N12
InChIKey: LRGBKQAXMKYMHJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.45, ALogP 3.5, HBA 4, HBD 2, PSA 31.2, QED 0.83
Compound (SMILES): O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: SBMVHBMHTTUWPH-LXFBAYGMSA-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 518.61, ALogP 3.64, HBA 7, HBD 1, PSA 92.45, QED 0.43
Compound (SMILES): CN(C(=O)CSc1nc2ccccc2o1)C1CCCCC1
InChIKey: NCUWRDDNNJFMAS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.42, ALogP 3.71, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCOc2ccccc2)c([N+](=O)[O-])c1
InChIKey: MVEALVRUYYSUMC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 512.57, ALogP 4.51, HBA 6, HBD 3, PSA 136.59, QED 0.15
Compound (SMILES): COc1ccc(-c2nnco2)cc1OC
InChIKey: DOEYKWOSOXWMPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 206.2, ALogP 1.75, HBA 5, HBD 0, PSA 57.38, QED 0.77
Compound (SMILES): O=C(O)c1ccccc1N[C@H](c1ccccc1)c1ccc2cccnc2c1O
InChIKey: NISNWVZYKYOKOX-HXUWFJFHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.41, ALogP 4.84, HBA 4, HBD 3, PSA 82.45, QED 0.47
Compound (SMILES): Cc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c(C)n1-c1cccnc1
InChIKey: BKPISNOVXQINQT-PDGQHHTCSA-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 342.4, ALogP 4.03, HBA 4, HBD 1, PSA 70.71, QED 0.57
Compound (SMILES): Cc1cc2ncn(CC3CC3(Cl)Cl)c2cc1C
InChIKey: AEVLJEGVEXIGQU-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 269.18, ALogP 3.85, HBA 2, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1
InChIKey: RLXFVCHMJWTARW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.38, ALogP 4.85, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(C)CC1
InChIKey: KXTPLPWPHBUPDZ-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: PUBCHEM_BIOASSAY: Alpha-synuclein ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1777.87 nM (pChEMBL 5.75)
Descriptors: MW 395.51, ALogP 3.11, HBA 7, HBD 0, PSA 82.35, QED 0.5
Compound (SMILES): CCn1nnnc1SCC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: RBOJKEAKIGFPDS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.48, ALogP 3.61, HBA 7, HBD 0, PSA 63.91, QED 0.65
Compound (SMILES): COc1ccccc1C(=O)N1CCN(Cc2c[nH]nc2-c2ccc(F)cc2F)CC1
InChIKey: SASXKSWRCJCZAC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.44, ALogP 3.32, HBA 4, HBD 1, PSA 61.46, QED 0.7
Compound (SMILES): CC(NC(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1
InChIKey: RTXLDLSTARBNJS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.36, ALogP 2.74, HBA 4, HBD 2, PSA 71.33, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)c1nnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc1n2CC(=O)O
InChIKey: YSSQMCQDHOUBHZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 494.55, ALogP 2.95, HBA 8, HBD 1, PSA 104.45, QED 0.41
Compound (SMILES): Nc1ccccc1C(=O)OCCOc1ccccc1
InChIKey: RLXXBBHXOBWALJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.29, ALogP 2.5, HBA 4, HBD 1, PSA 61.55, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1
InChIKey: PCYJFIZTECQFTP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.48, ALogP 4.56, HBA 5, HBD 2, PSA 101.3, QED 0.49
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(Br)s2)c1.Cl
InChIKey: HAOJHRWOPGVOJR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.18, ALogP 3.47, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCN1C(=O)CC(N2CCN(c3ccc(C(=O)c4ccncc4)cc3)CC2)C1=O
InChIKey: OAXPUSZXUSRALK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.46, ALogP 1.58, HBA 6, HBD 0, PSA 73.82, QED 0.57
Compound (SMILES): CC1CN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCOCC2)CC(C)N1
InChIKey: SXEODHPFMLTBQZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.4, ALogP 1.25, HBA 6, HBD 1, PSA 87.95, QED 0.65
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1
InChIKey: DFOVLSMXPWPCFH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.24, ALogP 4.44, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIKey: AZZLFSIOIDVGJD-XITLKHQFSA-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 470.89, ALogP 1.98, HBA 5, HBD 3, PSA 121.6, QED 0.59
Compound (SMILES): c1ccc(CN2CCc3nc4ccccc4cc3C2)cc1
InChIKey: BIGIFNAKNRWTPE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.37, ALogP 3.79, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2[N+](=O)[O-])csc1-c1ccccc1
InChIKey: QAGBAWCZEZFFDW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.39, ALogP 4.88, HBA 4, HBD 1, PSA 72.24, QED 0.54
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cccn1-c1ccc(O)cc1
InChIKey: BTMQBZOFYRKLBV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.34, ALogP 1.1, HBA 5, HBD 3, PSA 83.36, QED 0.44
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)nc2c1
InChIKey: HBBGWGLRTRGWHW-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.23, ALogP 5.41, HBA 4, HBD 1, PSA 68.27, QED 0.5
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1OC
InChIKey: DECYMJQROJXZMG-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 415.45, ALogP 4.6, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): Cc1c(C(=O)OC2CCCC2)[nH]c2c1C(=O)CC(c1ccc(Cl)cc1)C2
InChIKey: DKVPIEAHFMJWSO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.86, ALogP 4.99, HBA 3, HBD 1, PSA 59.16, QED 0.77
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(C#N)c2c1
InChIKey: SYBQUGRVQBMZDM-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 268.7, ALogP 3.92, HBA 3, HBD 0, PSA 45.91, QED 0.63
Compound (SMILES): Cc1nonc1NC(=O)CSc1ccc(-c2ccccc2)nn1
InChIKey: TUMZNYHFNUPHNE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 327.37, ALogP 2.57, HBA 7, HBD 1, PSA 93.8, QED 0.72
Compound (SMILES): Cc1cc(C)c(NC(=O)COc2ccccc2C(=O)Nc2ccc3c(c2)oc2ccccc23)c(C)c1
InChIKey: FQXWMYILVDZEQV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 478.55, ALogP 6.78, HBA 4, HBD 2, PSA 80.57, QED 0.28
Compound (SMILES): N#Cc1nc(N2CCCCC2)nc(N2CCOCC2)n1
InChIKey: BEGBRSYHRSOITI-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 274.33, ALogP 0.57, HBA 7, HBD 0, PSA 78.17, QED 0.78
Compound (SMILES): COc1cc(OC)cc(-c2c[nH]nc2N)c1
InChIKey: VWVFWTIOFGDRSR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69468 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 219.24, ALogP 1.68, HBA 4, HBD 2, PSA 73.16, QED 0.82
Compound (SMILES): COc1ccc2c(Cc3c4ccccc4cc4ccccc34)cncc2c1O
InChIKey: JHFFMOBBXABAMC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.43, ALogP 5.85, HBA 3, HBD 1, PSA 42.35, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1COc2ccccc2O1
InChIKey: WCJSXJCVEYXFPK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.51, ALogP 1.04, HBA 9, HBD 1, PSA 129.7, QED 0.56
Compound (SMILES): CCCc1ccc(-c2c(C)sc(NC(=O)c3ccnn3C)c2C#N)cc1
InChIKey: FOKQWXXINLDEJT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.47, ALogP 4.53, HBA 5, HBD 1, PSA 70.71, QED 0.72
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)OCn1nnc2ccccc2c1=O
InChIKey: JBQHNKRWFAMYDQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.42, ALogP 3.51, HBA 6, HBD 0, PSA 74.08, QED 0.47
Compound (SMILES): Cc1ccc(N/C=C2/C(=O)N(c3cc(Cl)ccc3N3CCOCC3)C(=O)c3ccccc32)cc1C
InChIKey: KOVVWIQCCSXOIH-JJIBRWJFSA-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 487.99, ALogP 5.43, HBA 5, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): COc1cccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1
InChIKey: ZQVVZISHRWSBEP-MDZDMXLPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.35, ALogP 3.52, HBA 5, HBD 1, PSA 56.79, QED 0.63
Compound (SMILES): CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OCC)S(C)(=O)=O
InChIKey: SKEMOGWFGQGWPX-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 433.53, ALogP 2.63, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)NCc3cccc(OC)c3)CC2)c(C)n(C)c1C
InChIKey: GBQRGIDXVLCNIW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.61, ALogP 2.54, HBA 7, HBD 1, PSA 106.94, QED 0.57
Compound (SMILES): CN1CCCCC1c1ccc(-c2cccnc2)nc1
InChIKey: TZRDBHMKTWECOV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.35, ALogP 3.3, HBA 3, HBD 0, PSA 29.02, QED 0.82
Compound (SMILES): COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC(C)c3ccccc3)=C2)cc1OC
InChIKey: KUYKZTPQFVPHJF-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 429.5, ALogP 2.44, HBA 5, HBD 1, PSA 97.3, QED 0.76
Compound (SMILES): COc1ccc(Cn2c(=O)c3nc[nH]c3n(-c3ccccc3C)c2=O)cc1
InChIKey: VPTHBWVYLMWYPP-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 362.39, ALogP 2.24, HBA 6, HBD 1, PSA 81.91, QED 0.6
Compound (SMILES): CC1(C)Cc2c(sc3nc(-c4ccccc4)oc(=O)c23)CO1
InChIKey: QTXAPIBAMSVSCD-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 313.38, ALogP 3.77, HBA 5, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): O=C1NCC(COCc2ccccc2)O1
InChIKey: SRLIILIYNJEOSN-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 207.23, ALogP 1.31, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): COc1cc2c(=O)n(Cc3ccco3)c(=O)n(CC(=O)c3ccc(Br)cc3)c2cc1OC
InChIKey: URALDBVFJRJZEU-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 499.32, ALogP 3.47, HBA 8, HBD 0, PSA 92.67, QED 0.36
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(CC(=O)O)c1ccccc1
InChIKey: BZLBGCAZTOZVOR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.38, ALogP 2.28, HBA 4, HBD 1, PSA 83.91, QED 0.88
Compound (SMILES): COc1ccc(-n2cc(C(=O)NC(C)c3ccccc3)c3ccccc3c2=O)cc1
InChIKey: QMOCAKHNVLZBLT-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 398.46, ALogP 4.49, HBA 4, HBD 1, PSA 60.33, QED 0.54
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1
InChIKey: GOGUNBUEDXIKLB-RGEXLXHISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 544.64, ALogP 4.02, HBA 9, HBD 2, PSA 134.77, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: JRYDLWGPVFELNT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 404.31, ALogP 3.32, HBA 5, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccccc1Oc1ccccc1Cl
InChIKey: IPXFIAVYHUNYTK-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 249.65, ALogP 4.04, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3C(C)=CC2(C)C)cc1
InChIKey: DCOYHHRXMPVNCL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.47, ALogP 4.04, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIKey: XLZCJEJIXUURDA-AMOYWPTFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 508.55, ALogP 2.3, HBA 6, HBD 0, PSA 101.06, QED 0.42
Compound (SMILES): COc1ccccc1C1C(C(=O)c2ccccc2)=C(O)C(=O)N1CC(C)O
InChIKey: JBFBWXNANUTGIY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.4, ALogP 2.65, HBA 5, HBD 2, PSA 87.07, QED 0.77
Compound (SMILES): CC(C)c1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: QWKZXOSMZWNWCC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 6029.12 nM (pChEMBL 5.21999979019165)
Descriptors: MW 271.32, ALogP 3.73, HBA 4, HBD 1, PSA 68.06, QED 0.66
Compound (SMILES): COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIKey: CWROTJHBHWSOTC-MVMJEOCUSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.5, ALogP 1.26, HBA 6, HBD 1, PSA 96.02, QED 0.51
Compound (SMILES): Cc1cccc(OCC(O)CN2CCc3ccccc3C2)c1.Cl
InChIKey: MWDNIKGEXSGTGT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.4, ALogP 2.79, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: RRHHHKDCFKAYHL-NYYWCZLTSA-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 414.87, ALogP 3.58, HBA 5, HBD 2, PSA 101.05, QED 0.6
Compound (SMILES): Cc1ccc2c(CC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)coc2c1
InChIKey: HVXFAHXWOMBIMA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.45, ALogP 4.25, HBA 7, HBD 0, PSA 73.81, QED 0.42
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc(N(CC)CC)cc1
InChIKey: WRQFVDNJBXVVOP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 368.48, ALogP 3.89, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): CCn1c(S)nnc1-c1ccc(C)cc1
InChIKey: NEUNTOCSKRVRJI-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 219.31, ALogP 2.56, HBA 4, HBD 1, PSA 30.71, QED 0.79
Compound (SMILES): COC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: SWTLKIRMTPXUTI-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 328.28, ALogP 2.66, HBA 7, HBD 0, PSA 69.38, QED 0.68
Compound (SMILES): Cc1nccn1-c1c2c(c(C#N)c3nc4ccccc4n13)CCC2
InChIKey: GCADTYLJGLGURF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 3.34, HBA 5, HBD 0, PSA 58.91, QED 0.54
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)c2ccc3ccccc3c2)n1
InChIKey: HOWUKVOTBCIKAY-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 286.36, ALogP 2.89, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)C[S+]([O-])Cc2nc(-c3cccs3)oc2C)cc1OC
InChIKey: LLDBPHQOLGBPDE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.57, ALogP 3.34, HBA 7, HBD 1, PSA 96.65, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1scc(-c2ccccc2)c1C(=O)O
InChIKey: WWJDTCKZONJWRU-CMDGGOBGSA-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 339.37, ALogP 4.36, HBA 4, HBD 2, PSA 79.54, QED 0.68
Compound (SMILES): COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: QLAFIDPOBWHXIR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.53, ALogP 1.95, HBA 7, HBD 1, PSA 106.42, QED 0.57
Compound (SMILES): Nc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccccc1
InChIKey: XARRUJQCNKMENO-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 351.44, ALogP 2.53, HBA 6, HBD 1, PSA 77.04, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)n2)cc1
InChIKey: HWWGWTVZDVFSSY-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 407.45, ALogP 3.72, HBA 6, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)N(c4ccccc4)C(=O)C3[C@@](O)(C(=O)OC)C(=O)N2C1c1ccccc1
InChIKey: XFDIELKKPAVQHU-ZKMANVEGSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 607.62, ALogP 2.84, HBA 9, HBD 1, PSA 133.76, QED 0.26
Compound (SMILES): Cc1cccc(-n2cc(-c3ccccc3)nc2SCC(=O)Nc2ccccc2Cl)c1
InChIKey: ZUEQGBZDSRAVNK-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 433.96, ALogP 6.23, HBA 4, HBD 1, PSA 46.92, QED 0.37
Compound (SMILES): O=C(c1cc2cc3ccc(Cl)cc3nc2o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: FFNDPPNYGBJRFU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.89, ALogP 4.32, HBA 6, HBD 0, PSA 68.04, QED 0.46
Compound (SMILES): c1ccc(C2CC3CC(c4ccco4)N2O3)cc1
InChIKey: BTDMDCMAYSCHMS-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 241.29, ALogP 3.47, HBA 3, HBD 0, PSA 25.61, QED 0.8
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: XDGFNMSJWRZXAD-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 304.42, ALogP 2.9, HBA 3, HBD 0, PSA 50.27, QED 0.86
Compound (SMILES): Cc1ccc(OCCCc2c(C)n[nH]c2C)cc1
InChIKey: NSJCVLVUKWJYHL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 244.34, ALogP 3.35, HBA 2, HBD 1, PSA 37.91, QED 0.82
Compound (SMILES): Cc1nc(NC(=O)CSc2nnnn2Cc2ccccc2)sc1C
InChIKey: PNOURWZCNCSJJA-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 360.47, ALogP 2.53, HBA 8, HBD 1, PSA 85.59, QED 0.68