lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccco1)c1sc2cc(Cl)ccc2c1Cl
InChIKey: ZDLCQOGHXUQJOX-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 326.2, ALogP 4.73, HBA 3, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1
InChIKey: MOMFUPNXOMELLB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 341.42, ALogP 1.61, HBA 7, HBD 1, PSA 73.85, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: HXNICENPZAJADH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 392.89, ALogP 4.45, HBA 4, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): O=C(CCNc1ccc(Cc2ccncc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: AXUSWWVSARYCQT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 4.27, HBA 5, HBD 1, PSA 85.13, QED 0.37
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nonc34)CC2)c1
InChIKey: BDUUHPMYGPNDQQ-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 428.51, ALogP 2.35, HBA 7, HBD 0, PSA 96.61, QED 0.62
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1
InChIKey: FURLWFVSGZUNFB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.55, ALogP 2.39, HBA 7, HBD 1, PSA 104.71, QED 0.39
Compound (SMILES): Cc1nc2ccc(C(=O)O)cc2c2c1CC(C)S2
InChIKey: NTACNXAPWZLEEF-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 259.33, ALogP 3.28, HBA 3, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1
InChIKey: PQXJTUXHWHJQBX-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 385.92, ALogP 4.56, HBA 4, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): Cc1cccc(C)c1OCCCn1c(CCNC(=O)C2CCCCC2)nc2ccccc21
InChIKey: XCPYTHKADSYQLH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.6, ALogP 5.36, HBA 4, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): Fc1ccccc1N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: HYHJXIMSPXTCGI-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 100673 nM (pChEMBL 4)
Descriptors: MW 390.49, ALogP 4.82, HBA 5, HBD 0, PSA 32.26, QED 0.5
Compound (SMILES): COc1ccc(-n2c(C)cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)n3)c2C)cc1
InChIKey: DHMJOCZUZNZUAT-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 510.64, ALogP 4.73, HBA 7, HBD 1, PSA 93.53, QED 0.39
Compound (SMILES): Sc1nc(C2CC2)nc2ccccc12
InChIKey: ATFIUEQKSVGHPD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 202.28, ALogP 2.8, HBA 3, HBD 1, PSA 25.78, QED 0.57
Compound (SMILES): COc1ccc(C(=O)CSc2nnn(-c3cccc(NC(C)=O)c3)n2)cc1
InChIKey: YVBMAUVXVRVYRT-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 383.43, ALogP 2.6, HBA 8, HBD 1, PSA 99, QED 0.49
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(SCC3CN=C(c4ccc(OC)cc4)S3)nc2c1
InChIKey: WUMZOOKLRNYLLH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.66, ALogP 4.52, HBA 8, HBD 0, PSA 85, QED 0.41
Compound (SMILES): COc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccccc1F
InChIKey: JNOKWPYVPIQTQD-OQLLNIDSSA-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 341.34, ALogP 3.73, HBA 5, HBD 0, PSA 57.12, QED 0.61
Compound (SMILES): S=C(CSc1ccccc1)Nc1cccc2ccccc12
InChIKey: MIVUWDBSUAOVIB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.46, ALogP 5.37, HBA 2, HBD 1, PSA 12.03, QED 0.51
Compound (SMILES): CO[C@]1(C2=NCCN2)COc2ccccc2O1
InChIKey: HQGWKNGAKBPTBX-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 234.25, ALogP 0.8, HBA 5, HBD 1, PSA 52.08, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc(Cl)c3cccnc23)cc1[N+](=O)[O-]
InChIKey: MNLWNMYGRCNXJU-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 342.74, ALogP 4.32, HBA 5, HBD 0, PSA 82.33, QED 0.31
Compound (SMILES): Cc1cc(C)n(-c2nc(C)nc(NCc3ccccc3)n2)n1
InChIKey: BXOAVGAZRAHKOK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.36, ALogP 2.59, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: PNWLIGGQZQMFPW-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 409.45, ALogP 5.12, HBA 5, HBD 1, PSA 81.16, QED 0.42
Compound (SMILES): CCOc1ccc(-n2c(=S)sc3c(O)nc(SCC(=O)NCc4ccco4)nc32)cc1
InChIKey: NHTKFQSVGUXBFO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.59, ALogP 4.32, HBA 10, HBD 2, PSA 102.41, QED 0.22
Compound (SMILES): CC1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1
InChIKey: AKRPAQKETSFDFC-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 303.43, ALogP 2.78, HBA 4, HBD 1, PSA 56.13, QED 0.93
Compound (SMILES): COc1ccccc1-c1cc2ccccc2[nH]1
InChIKey: GYUBKMFGRAIVMZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 223.28, ALogP 3.84, HBA 1, HBD 1, PSA 25.02, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)cs2)cc1
InChIKey: YNSXGMVLWFMRQN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.49, ALogP 3.48, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=N)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YFRTVLWDYNZBIR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.42, ALogP 1.6, HBA 7, HBD 2, PSA 142.7, QED 0.32
Compound (SMILES): CC(C)Nc1ccc(Nc2ccccc2)cc1
InChIKey: OUBMGJOQLXMSNT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 226.32, ALogP 4.25, HBA 2, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: ICSHLXOIOCNYGL-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.6, ALogP 4.43, HBA 9, HBD 1, PSA 87.5, QED 0.36
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(Cl)cc1
InChIKey: GGBKVCLOHXJYCD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.87, ALogP 4.04, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): O=C(OCCNc1nc(-c2ccccc2)nc2ccccc12)c1ccncc1
InChIKey: UCOQDPYKLWNFRC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.41, ALogP 3.96, HBA 6, HBD 1, PSA 77, QED 0.41
Compound (SMILES): CCCn1nnnc1NC(=O)c1ccc(C)cc1Cl
InChIKey: IWVHKAWULZFAOL-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 279.73, ALogP 2.3, HBA 5, HBD 1, PSA 72.7, QED 0.93
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: UDEBKOBVOYCHSY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 474.4, ALogP 2.15, HBA 6, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): O=C1CN(C(=O)CCCc2c[nH]c3ccccc23)c2ccccc2N1
InChIKey: VHQPLUILFUNHEY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.39, ALogP 3.48, HBA 2, HBD 2, PSA 65.2, QED 0.77
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: JCODKZBVFAGZIN-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 332.4, ALogP 4, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): COc1ccc2nc(N3CCCC(O)C3)c(C#N)cc2c1
InChIKey: AKQJJCHZYOVXGH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.33, ALogP 2.08, HBA 5, HBD 1, PSA 69.38, QED 0.91
Compound (SMILES): CCN(CC)Cc1c(O)c(Cl)cc2c(C)c(C)c(=O)oc12
InChIKey: PUNBKTWSQLGVEG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.79, ALogP 3.61, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): O=c1cnc2cncnc2n1Cc1ccc(F)cc1
InChIKey: BLJRMALRTMCERM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.24, ALogP 1.37, HBA 5, HBD 0, PSA 60.67, QED 0.69
Compound (SMILES): Cc1ccc(OCCn2cc(C(=S)N3CCCC3)c3ccccc32)cc1C
InChIKey: OHTQPLXIUBCWHF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.54, ALogP 5.11, HBA 3, HBD 0, PSA 17.4, QED 0.57
Compound (SMILES): N#Cc1sc2nc(C3CC3)cc(-c3ccccc3)c2c1N
InChIKey: CJIOKDVXIJVQQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.38, ALogP 4.29, HBA 4, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): Cc1ccc2c(C)nc(Nc3nc(O)cc(CSc4nc5ccccc5[nH]4)n3)nc2c1
InChIKey: XWWORBHMPHQORH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.51, ALogP 4.65, HBA 8, HBD 3, PSA 112.5, QED 0.35
Compound (SMILES): COc1cccc(NC(=O)CSc2ccccn2)c1
InChIKey: MFTVFXPJYXZUGK-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 274.35, ALogP 2.82, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): Cc1cc(C)n(-c2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)n1
InChIKey: KYXFQXDIMOJHEX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.43, ALogP 3.22, HBA 8, HBD 1, PSA 86.34, QED 0.6
Compound (SMILES): COc1cc(-c2nc3ccccn3c2NCC2CCCO2)ccc1O
InChIKey: JDONVQNLAZAKDB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.4, ALogP 3.31, HBA 6, HBD 2, PSA 68.02, QED 0.75
Compound (SMILES): Cn1c(CCNC(=O)c2ccco2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIKey: OKHZKWZTFNHWAK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.93, ALogP 3.59, HBA 6, HBD 2, PSA 106.23, QED 0.44
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)Cc3cccs3)s2)c1
InChIKey: CUFXVZRSQSYLPT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 19078.24 nM (pChEMBL 4.71999979019165)
Descriptors: MW 331.42, ALogP 3.46, HBA 6, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): CN(C)C=O.COCCn1c(SCc2nc(O)c3c(C)c(C(=O)OC)sc3n2)nc2ccccc21
InChIKey: QQVDXRRWFOKQKN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 517.63
Compound (SMILES): COc1cccc(-n2c(/C=C/c3ccc(O)c(O)c3)nc3ccccc3c2=O)c1
InChIKey: QEJLVHXLTGBOGR-ZRDIBKRKSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.41, ALogP 3.98, HBA 6, HBD 2, PSA 84.58, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccco2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1
InChIKey: ITDNHKFDOGWVLN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 5.04, HBA 6, HBD 1, PSA 71.78, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: SYSPJRXQKDPCEF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.3, ALogP 3.36, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: ISNKGMPVWYMBRJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.33, ALogP 2.72, HBA 4, HBD 2, PSA 84.27, QED 0.52
Compound (SMILES): O=C(/C=C/N1CCOCC1)c1cc2ccccc2o1
InChIKey: PVDOFCYXPIFXML-AATRIKPKSA-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 257.29, ALogP 2.46, HBA 4, HBD 0, PSA 42.68, QED 0.63
Compound (SMILES): Cc1cccc(CSc2nc3c(cc2C#N)CCC3)c1
InChIKey: BDVITLAXEORYNX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 280.4, ALogP 4.04, HBA 3, HBD 0, PSA 36.68, QED 0.8
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc(SCC(=O)c2ccccc2)n1
InChIKey: GNCCDXMDOOVGGX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 341.48, ALogP 4, HBA 5, HBD 0, PSA 46.09, QED 0.47
Compound (SMILES): Cc1c(C#N)c2ccccc2n1CCOc1ccccc1F
InChIKey: KFQHHXTVXMUBRP-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 294.33, ALogP 4.04, HBA 3, HBD 0, PSA 37.95, QED 0.73
Compound (SMILES): CCC(=O)Nc1cc(-c2cc3ccccc3oc2=O)ccc1OC
InChIKey: SSAAOTGIECNAOY-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 323.35, ALogP 3.82, HBA 4, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NC(C)c4ccccc4)c(C)nc32)cc1
InChIKey: HHCDBIRXEVPJTA-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 426.56, ALogP 5.46, HBA 4, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): Cl.O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1
InChIKey: QUJWFJNHTBKCLU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 317.43, ALogP 2.76, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1ccccc1C1=NOC(COC(=O)c2ccc3ccccc3n2)C1
InChIKey: CHCAVISBWJCKDP-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.39, ALogP 3.59, HBA 6, HBD 0, PSA 70.01, QED 0.65
Compound (SMILES): Cc1cc2oc(C(=O)NCc3ccncc3)c(C)c2cc1C
InChIKey: ROXIURQQMKJYJX-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 294.35, ALogP 3.68, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Br)o1
InChIKey: KEXHZSHOARSLNJ-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 324.13, ALogP 3.07, HBA 4, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): c1ccc(-c2nc3c(ccc4ccccc43)[nH]2)nc1
InChIKey: YRZATJCSJOXHBT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc(C)cc1
InChIKey: SZMZDGRRUAMHNH-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 287.38, ALogP 3.98, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1
InChIKey: CNDZOPXQZSXGSK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CCc1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)n[nH]c2C)c1
InChIKey: ZJHCJYYBQKUOHR-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.54, ALogP 3.43, HBA 5, HBD 2, PSA 104.39, QED 0.56
Compound (SMILES): CCCCCCn1c(S)nnc1-c1cccs1
InChIKey: VFXXQDUIKBULRC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.42, ALogP 3.88, HBA 5, HBD 1, PSA 30.71, QED 0.64
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: OKXFPZQLPGPFOM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.34, ALogP 2.5, HBA 6, HBD 0, PSA 86.22, QED 0.59
Compound (SMILES): CC(=O)NC(=S)Nc1sc2c(c1C#N)CCCCC2
InChIKey: WPGXCVNKRVJMDY-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 293.42, ALogP 2.72, HBA 4, HBD 2, PSA 64.92, QED 0.62
Compound (SMILES): Oc1ccc(NCc2ccc(OCc3ccccc3Cl)cc2)cc1
InChIKey: IZBIQMFFLMEQFH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.82, ALogP 5.24, HBA 3, HBD 2, PSA 41.49, QED 0.6
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1)CCC3
InChIKey: GNFLDSNBUKPLGJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.47, ALogP 4.76, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: LRAYJTVIQCPCJU-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.42, ALogP 3.44, HBA 8, HBD 0, PSA 88.36, QED 0.45
Compound (SMILES): Cc1ccc(SCc2ccc(C(=O)NCc3cccnc3)cc2)cc1
InChIKey: CKVWCYUAKNMBLM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.47, ALogP 4.61, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): OC[C@@H]1[C@@H](c2ccc(Cl)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1
InChIKey: SCZUXGBBFKQVCU-NHCUHLMSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.85, ALogP 4.85, HBA 3, HBD 1, PSA 35.83, QED 0.7
Compound (SMILES): c1ccc2c(N3CCNCC3)nc(-c3ccoc3)nc2c1
InChIKey: JEMGFBZNNVJASS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.33, ALogP 2.3, HBA 5, HBD 1, PSA 54.19, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccc2c(c1)OCO2
InChIKey: LBIQSTVDHMEEJC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.36, ALogP 2.9, HBA 4, HBD 1, PSA 67.87, QED 0.93
Compound (SMILES): CCc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccccc4Cl)n3)c2C)cc1
InChIKey: ZRMDQZYORVIIGH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.92, ALogP 4.56, HBA 7, HBD 1, PSA 85.59, QED 0.51
Compound (SMILES): O=C(CSC(=S)N1CCCCC1)c1ccccc1
InChIKey: ADVJDPHBXVNOPS-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 279.43, ALogP 3.37, HBA 3, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)Cc3cccs3)s2)cc1OC
InChIKey: QSAKKBGLYQHWAK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.48, ALogP 3.39, HBA 7, HBD 1, PSA 73.34, QED 0.69
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIKey: XIBHHWPAYPOTHV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.51, ALogP 3.55, HBA 6, HBD 0, PSA 79.16, QED 0.45
Compound (SMILES): CC(C)N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O
InChIKey: FXXVGPJUFBEBEC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.39, ALogP 1.47, HBA 5, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): COc1ccc(C(=O)c2cnc3ccccc3c2-c2ccccc2)cc1
InChIKey: NDAJMSCDVKHDRU-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 339.39, ALogP 5.14, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: OEZYRARCNMFUEU-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 410.48, ALogP 4.72, HBA 6, HBD 0, PSA 69.44, QED 0.47
Compound (SMILES): CC1CCCN(c2ccc(/C=C(\C#N)c3nn(-c4ccccc4)c(N)c3C#N)cc2[N+](=O)[O-])C1
InChIKey: MFSRCSDTQYRLEL-XDHOZWIPSA-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 453.51, ALogP 4.53, HBA 8, HBD 1, PSA 137.8, QED 0.34
Compound (SMILES): COc1cccc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2)c1.Cl
InChIKey: GKXDMFIXVDWJCS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 407.51, ALogP 3.45, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2cccc(Cl)c2)o1
InChIKey: GUFLMJGEEYIRGP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.8, ALogP 3.81, HBA 6, HBD 1, PSA 96.53, QED 0.67
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIKey: OEQVSQZBGNZZBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.44, ALogP 4.94, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1Br
InChIKey: GCMHLFLMKNVXGG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.36, ALogP 3.42, HBA 5, HBD 2, PSA 62.83, QED 0.7
Compound (SMILES): CCCC(c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cc(C)cc(C)c2nc1O
InChIKey: DHTBRNLDFQKJAQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.62, ALogP 4.41, HBA 8, HBD 2, PSA 100.19, QED 0.44
Compound (SMILES): CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIKey: OZRWJFKAWFTLLP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.95, ALogP 3.34, HBA 5, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): CCn1nc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2c1=O
InChIKey: TUZPPRJPRUXRRD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.38, ALogP 2.23, HBA 8, HBD 0, PSA 96.72, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C2CCC(Cn3c(=S)[nH]c4ccccc4c3=O)CC2)CC1
InChIKey: JPBWSFGLZWQGEZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.65, ALogP 4.22, HBA 6, HBD 1, PSA 70.57, QED 0.54
Compound (SMILES): O=C(NN=C1c2ccccc2-c2ccccc21)c1ccccc1
InChIKey: XPLYMCMLTSOSBQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.35, ALogP 3.85, HBA 2, HBD 1, PSA 41.46, QED 0.56
Compound (SMILES): CCN(CC)c1ccc(NC(=O)/C=C\c2ccccc2Cl)cc1
InChIKey: TVIYXXFKSQTYGQ-ZROIWOOFSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 328.84, ALogP 4.84, HBA 2, HBD 1, PSA 32.34, QED 0.77