lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2ccccc2cnn1-c1ccc(Cl)cc1
InChIKey: QQJQSWFPMBORPH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 256.69, ALogP 3.04, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CCn1c2ccc(F)cc2c2nnc(NN)nc21
InChIKey: VKCGNKZFCVRBHD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.25, ALogP 1.42, HBA 6, HBD 2, PSA 81.65, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3cccnc23)cc1
InChIKey: WZKBPTIRLCFSPF-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 262.31, ALogP 3.8, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): COCCCNC(=S)NC(=O)c1ccc(C)cc1
InChIKey: GIWKZALBAQWTRW-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 266.37, ALogP 1.64, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): CC1(C)CC(=O)C(C2(O)C(=O)NC(=O)NC2=O)=C(O)C1
InChIKey: AWJRIQFTTBMYOM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 5571 nM (pChEMBL 5.25)
Descriptors: MW 282.25, ALogP -0.72, HBA 6, HBD 4, PSA 132.8, QED 0.47
Compound (SMILES): NC(=O)c1ccc(N2CCN(c3ccccc3O)CC2)c([N+](=O)[O-])c1
InChIKey: QTTICFRUOKFSJQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.36, ALogP 1.73, HBA 6, HBD 2, PSA 112.94, QED 0.65
Compound (SMILES): Br.CN(C)CCNc1cc(-c2ccncc2)nc2ccccc12
InChIKey: AXQYGKJXFRUWLO-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  17220 nM (pChEMBL 4.763999938964844)
Descriptors: MW 292.39, ALogP 3.27, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): COc1cccc(/C=C2\N=C(SC)SC2=O)c1OC
InChIKey: WVTVUIGSWMLMDR-CLFYSBASSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.39, ALogP 3.04, HBA 6, HBD 0, PSA 47.89, QED 0.8
Compound (SMILES): CC(C)C[C@@H](CSc1ccc(Br)cc1)N1CCN(CCc2ccccc2)CCC1=O
InChIKey: JHOMADSOKVLHPO-QHCPKHFHSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 7585.65 nM (pChEMBL 5.119999885559082)
Descriptors: MW 489.52, ALogP 5.73, HBA 3, HBD 0, PSA 23.55, QED 0.42
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc(Cl)s2)cs1
InChIKey: RMIYBPCILDWTJZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.84, ALogP 5.08, HBA 6, HBD 2, PSA 97.16, QED 0.49
Compound (SMILES): COCCNC(=O)c1cc(-c2cccc(OC)c2)on1
InChIKey: QEQVFGUGFGNWMA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.29, ALogP 1.73, HBA 5, HBD 1, PSA 73.59, QED 0.81
Compound (SMILES): CCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: UCAPWHVSJLHKKF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.35, ALogP 3.06, HBA 4, HBD 2, PSA 76.66, QED 0.91
Compound (SMILES): O=C(c1cccc(C(=O)N2CCc3ccccc32)n1)N1CCc2ccccc21
InChIKey: VLNDXUIZSQMNAH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.42, ALogP 3.49, HBA 3, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): COc1nc(NC2CCCCC2)nc(N2CCCCCC2)n1
InChIKey: PUMKUBDFETUMHR-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 305.43, ALogP 3.01, HBA 6, HBD 1, PSA 63.17, QED 0.92
Compound (SMILES): CN(C)c1ccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: WBVMMPGJAPZFDD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 443.93, ALogP 4.34, HBA 4, HBD 1, PSA 34.64, QED 0.71
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)OC3CCCCC3)o2)c1
InChIKey: GFLXXNWIDGSKQA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.45, ALogP 3.93, HBA 7, HBD 0, PSA 74.45, QED 0.55
Compound (SMILES): O=C(COc1c(F)c(F)c(C(F)(F)F)c(F)c1F)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: FCIVIQDVGOAENW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 486.77, ALogP 4.77, HBA 4, HBD 1, PSA 50.8, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)CSc2cc(C)nc(SCC(=O)c3ccccc3)n2)cc1
InChIKey: HXKOFSQRFWLEIQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.55, ALogP 5.04, HBA 6, HBD 0, PSA 59.92, QED 0.23
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2cc(F)ccc2F)c1N
InChIKey: PMEQQCSJPKYACY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 316.35, ALogP 3.31, HBA 6, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): COc1cccc(CNc2ccc(F)c(Cl)c2)c1OC
InChIKey: PHEUPHRSZWVWAC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.74, ALogP 4.11, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2Cl)c1
InChIKey: VQNQBUQKXRCEAW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.97, ALogP 5.07, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): CCOC(=O)C1(C(C)(C)CC)CC(CSc2nc3ccccc3[nH]2)OC1=O.Cl
InChIKey: GWYHWFNCXNYMKT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 390.51, ALogP 3.96, HBA 6, HBD 1, PSA 81.28, QED 0.44
Compound (SMILES): CC(NC(=O)CC1Nc2ccccc2NC1=O)c1ccccc1
InChIKey: BBXMKLXKJDMVCH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.37, ALogP 2.69, HBA 3, HBD 3, PSA 70.23, QED 0.81
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)c1ccc(O)cc1)C2
InChIKey: WZBMPPVYPMMRNT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 274.36, ALogP 3.76, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)CCCOc1cccc(C)c1C
InChIKey: JJIZDGZCIQYPEF-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 358.39, ALogP 4.02, HBA 5, HBD 1, PSA 90.7, QED 0.44
Compound (SMILES): COC1C=CC(CNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)(OC)O1
InChIKey: VHHPWKKPMJRRGT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.42, ALogP 1.13, HBA 8, HBD 1, PSA 96.09, QED 0.65
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(OC)c(OC)c4)n3N)ccc21
InChIKey: VAKGXQWPXPAYRQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 502.6, ALogP 4.53, HBA 9, HBD 2, PSA 109.22, QED 0.24
Compound (SMILES): Cc1cc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)no1
InChIKey: YSRXEEABPMYNHE-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.39, ALogP 2.56, HBA 7, HBD 2, PSA 96.7, QED 0.7
Compound (SMILES): COc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)ccc1OC(F)F
InChIKey: ZPSMRVCBHRCAPH-SOFGYWHQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.34, ALogP 4.71, HBA 4, HBD 1, PSA 68.65, QED 0.68
Compound (SMILES): Cc1cc(O)n2nc(-c3ccsc3-n3c(C)ccc3C)cc2n1
InChIKey: ZUEIANXAXZFNTB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.41, ALogP 3.88, HBA 6, HBD 1, PSA 55.35, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)CNc2cccc([N+](=O)[O-])c2)cc1
InChIKey: VPWKYHYRBBBRCY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 270.29, ALogP 3.2, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)c3cccc(NC(=O)c4ccc(OC(C)=O)cc4)c3)c2)cc1
InChIKey: SFLDAQSATWBWJP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 536.54, ALogP 5.27, HBA 7, HBD 2, PSA 127.87, QED 0.18
Compound (SMILES): CCOC(=O)C1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1
InChIKey: NMVJGIGSVTYBKH-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 339.4, ALogP 2.89, HBA 6, HBD 0, PSA 75.45, QED 0.8
Compound (SMILES): COc1ccccc1-n1c(S)nnc1-c1ccccc1
InChIKey: QTSQIUPTVQTDLD-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 283.36, ALogP 3.23, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): Cc1cc(/C=C2\SC(Nc3ccc(F)cc3)=NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BWYBGGZGRMKKDW-NDENLUEZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.55, ALogP 3.96, HBA 6, HBD 2, PSA 106.55, QED 0.56
Compound (SMILES): Cc1ccccc1-c1nnc(NC(=O)CSc2nc3ccccc3s2)s1
InChIKey: BRBMVWJKYUHARH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.54, ALogP 4.85, HBA 7, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): Cc1ccc(Cn2cc(C=O)c(-c3ccc(C)cc3)n2)cc1
InChIKey: GIUSNILTDYPHLP-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 290.37, ALogP 4.03, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCOc1cc(CNc2ccccc2SC)ccc1O
InChIKey: AVVSGWSNIJODSA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 289.4, ALogP 4.12, HBA 4, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: BKCSSGTZYBFZKT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 4.22, HBA 6, HBD 1, PSA 60.68, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)ccc1Cl
InChIKey: LCOYYIYBAKWSIQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 63900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 382.89, ALogP 2.95, HBA 4, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(O)nc2SC31
InChIKey: IVPGAULDPUIBKM-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 498.63, ALogP 3.82, HBA 7, HBD 2, PSA 107.8, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1
InChIKey: GRERGNBRPOSGPD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.38, ALogP 2.9, HBA 3, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: VOLJJTQLYXFYRH-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 431.41, ALogP 4.76, HBA 5, HBD 1, PSA 67.6, QED 0.65
Compound (SMILES): N#Cc1sc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N
InChIKey: LFJICCDPLURPSG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 4077.1 nM (pChEMBL 5.389999866485596)
Descriptors: MW 317.37, ALogP 4.68, HBA 5, HBD 1, PSA 75.84, QED 0.58
Compound (SMILES): SC1=NCCc2ccccc2C1c1ccccc1
InChIKey: WKTCTEMKSBKAMW-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 253.37, ALogP 3.7, HBA 1, HBD 1, PSA 12.36, QED 0.74
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)o2)c(OC)c1
InChIKey: KDMUWRKNEZUEDC-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 435.52, ALogP 4.18, HBA 6, HBD 0, PSA 68.04, QED 0.53
Compound (SMILES): CC1=C(C(=O)OCC(C)C)C23C(=O)c4ccccc4C2(O1)OC(N)=C3C#N
InChIKey: BYHDZUGZPZTKLS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.37, ALogP 2.25, HBA 7, HBD 1, PSA 111.64, QED 0.82
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O
InChIKey: QYHCPTYSUXXVHP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 547.97, ALogP 2.58, HBA 8, HBD 2, PSA 146.46, QED 0.43
Compound (SMILES): CCn1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIKey: ZBKFFZXJAMMKLD-UHFFFAOYSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.36, ALogP 3.66, HBA 1, HBD 0, PSA 8.81, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(F)cc1
InChIKey: OTKFTCXTXYFQAP-CMDGGOBGSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.39, ALogP 3.62, HBA 5, HBD 2, PSA 92.7, QED 0.59
Compound (SMILES): O=C(CCn1nnc(-c2cccs2)n1)N1CCc2ccccc2C1
InChIKey: ZNECEXHENSIHRL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.42, ALogP 2.38, HBA 6, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): CSc1ccc(CNc2ccc(C)cc2)cc1
InChIKey: WTRDKFMBIJAZHH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.38, ALogP 4.33, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CCc1nc(Nc2ccc(OC)c(OC)c2)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: PQRWRSBRIYLGSN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.89, ALogP 4.25, HBA 8, HBD 1, PSA 86.98, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)S2
InChIKey: NDXDIQFJCFSPHL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.42, ALogP 3.12, HBA 4, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1F
InChIKey: XFYWTKXMRZBBIT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.36, ALogP 2.78, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1
InChIKey: KBDWJCKGKPHQGO-VMPITWQZSA-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 302.35, ALogP 3.27, HBA 5, HBD 1, PSA 67.51, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)c1ccccc1N
InChIKey: IJSGPQVTSQQXJG-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 227.27, ALogP 2.1, HBA 3, HBD 3, PSA 81.14, QED 0.69
Compound (SMILES): Cc1n[nH]c(-c2ccc(OCc3cnn(-c4ccccc4)c3)cc2O)c1Oc1ccc(F)cc1
InChIKey: GSSHBBZBRUAXOF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 456.48, ALogP 5.79, HBA 6, HBD 2, PSA 85.19, QED 0.32
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc(-c2ccccc2)on1
InChIKey: FLWZIODGHJAZJD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 296.33, ALogP 2.36, HBA 5, HBD 1, PSA 72.95, QED 0.71
Compound (SMILES): Nc1ccc(Br)c2c1C(=O)c1ccccc1C2=O
InChIKey: JOVRIPGYHSRFFR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.13, ALogP 2.81, HBA 3, HBD 1, PSA 60.16, QED 0.65
Compound (SMILES): O=C(NC1(O)C(=O)c2ccccc2C1=O)c1c(Cl)cccc1Cl
InChIKey: AFVBNYYWHQHUGU-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 350.16, ALogP 2.49, HBA 4, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): O=Cc1c(Nc2ccccc2Cl)nc2ccccn2c1=O
InChIKey: MXFVDRQFTYWPFW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.72, ALogP 2.9, HBA 5, HBD 1, PSA 63.47, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC
InChIKey: YKFYGOAKUMCMCN-PKNBQFBNSA-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 416.5, ALogP 3.14, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)cc2F)c1C
InChIKey: LGQRVTZXDSWAEF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.74, ALogP 3.88, HBA 2, HBD 2, PSA 61.96, QED 0.85
Compound (SMILES): Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)c1c(C)cccc1C
InChIKey: ADFOFBMTHOLHHF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.56, ALogP 5.21, HBA 3, HBD 1, PSA 62.55, QED 0.74
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCCc2ccccc21
InChIKey: XUIWGUHQGQKLQD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 452.65, ALogP 5.51, HBA 6, HBD 0, PSA 51.02, QED 0.46
Compound (SMILES): Cc1cc(N=Nc2ccccc2)c(NCC(O)C(O)C(O)CO)cc1C
InChIKey: NARUXRZZSJCXFJ-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 359.43, ALogP 2.21, HBA 7, HBD 5, PSA 117.67, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1OC
InChIKey: MMEWMWJJQRCRQN-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 476.58, ALogP 4.79, HBA 8, HBD 1, PSA 108.03, QED 0.49
Compound (SMILES): COc1cc(C=O)ccc1OCCSc1ccc(Cl)cc1
InChIKey: BHGQYVPOMNEJRH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.81, ALogP 4.33, HBA 4, HBD 0, PSA 35.53, QED 0.43
Compound (SMILES): Cc1cccc(CSc2nc3c(c(=O)n2C)SCC3)c1
InChIKey: HAVUQSCZIYIUOH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.44, ALogP 3.03, HBA 5, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): Cc1ccc(-c2cnc3ccccc3n2)cc1C
InChIKey: AJYKLFYVMCSPOL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 234.3, ALogP 3.91, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): CC(NCC(O)COCCC12CC3CC(CC(C3)C1)C2)c1ccccc1.Cl
InChIKey: WSSBXKDVUYYHPE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.54, ALogP 4.32, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): COC(=O)CSc1nc2ccc(NC(=O)CSc3nnnn3Cc3ccccc3)cc2s1
InChIKey: LPFRUBSJQPGMHA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 486.6, ALogP 3.33, HBA 11, HBD 1, PSA 111.89, QED 0.28
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)OC3CCOC3=O)cc12
InChIKey: LKDKHSRJIHRXQC-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 342.38, ALogP 2.87, HBA 7, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): O=c1cc(O)n(-c2ccccc2F)c(=S)[nH]1
InChIKey: XJDRMJXBYCVHJX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 238.24, ALogP 1.74, HBA 4, HBD 2, PSA 58.02, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc(S)n2-c2ccc(Br)cc2)cc1OC
InChIKey: DYHZMZSKDGVINI-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 = 41648 nM (pChEMBL 4.380000114440918)
Descriptors: MW 392.28, ALogP 4, HBA 6, HBD 1, PSA 49.17, QED 0.68
Compound (SMILES): COc1cc2nc(/C=C/c3ccc(N(C)C)cc3)sc2cc1SC
InChIKey: KACJTYFRTWUNTN-JXMROGBWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 356.52, ALogP 5.26, HBA 5, HBD 0, PSA 25.36, QED 0.58
Compound (SMILES): COc1cc(CN2CCC(C(=O)NC3CCCC3)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIKey: YFSBTIKFVBYHBY-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.47, ALogP 2.68, HBA 5, HBD 2, PSA 71.03, QED 0.81
Compound (SMILES): COC(=O)c1c(C)[nH]c(-c2csc(N)n2)c1C
InChIKey: CCWIILKSNVTARS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.31, ALogP 2.12, HBA 5, HBD 2, PSA 81, QED 0.8
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/c3cccn3C)S2)cc1C
InChIKey: GHYZZNGAQPUIDR-GDNBJRDFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 2199 nM (pChEMBL 5.659999847412109)
Descriptors: MW 311.41, ALogP 3.72, HBA 4, HBD 1, PSA 46.39, QED 0.86
Compound (SMILES): O=C1NC(=S)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1
InChIKey: AYJLYTFBLOMZSM-KPKJPENVSA-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 321.81, ALogP 4.72, HBA 4, HBD 1, PSA 42.24, QED 0.64
Compound (SMILES): O=C(CCC1CCCCC1)NNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: XAQUXTGDGUJRIF-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.5, ALogP 3.65, HBA 2, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIKey: SHKDOKGHZISKRV-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 385.38, ALogP 1.1, HBA 8, HBD 2, PSA 158.7, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)NNC(=S)NC(=O)c1ccccc1
InChIKey: PRTMXUMLGYLWPX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.38, ALogP 1.94, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): CN1CCC/C1=C/C=C1\SC(=S)NC1=O
InChIKey: CVJBCVRBBBKQDB-IUNAMMOKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 240.35, ALogP 1.63, HBA 4, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ccc(Br)cc1F
InChIKey: SLVVATXCONJWRI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.58, ALogP 4.89, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CCCCOC(=O)Nc1nc2ccccc2s1
InChIKey: MOCSGTGJXPZQJJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 250.32, ALogP 3.64, HBA 4, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): Clc1ccc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1
InChIKey: SSMXMNCWMHISHX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.84, ALogP 4.36, HBA 5, HBD 0, PSA 45.4, QED 0.53
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1
InChIKey: NTBYMHBYLLLLQD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.45, ALogP 3.68, HBA 5, HBD 1, PSA 73.86, QED 0.69
Compound (SMILES): C#CC(=O)N(c1ccc(OC)c(OC)c1)C(C(=O)NC1CCCC1)c1cccs1.Cl
InChIKey: ZJOVIVFCQIYYGP-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 412.51, ALogP 3.53, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): Cc1ccc(-n2cc(CNCCCn3ccnc3C)c(-c3ccc(F)cc3)n2)cc1
InChIKey: SZSCDZKFQNVGHY-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 15776 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.51, ALogP 4.67, HBA 5, HBD 1, PSA 47.67, QED 0.43