lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1=C(S)N(c2ccc(Cl)cc2)C2(CCCCC2)NC1=O
InChIKey: MBZWWIZQGZFLOT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.84, ALogP 3.6, HBA 4, HBD 2, PSA 56.13, QED 0.77
Compound (SMILES): Cc1cc(S(=O)(=O)NCCc2ccccc2)c(C)s1
InChIKey: SFNLSXIYACSQDY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.43, ALogP 2.89, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CSc2ccccc2)C1
InChIKey: QAVKDJDFPYQWRS-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 307.42, ALogP 2.58, HBA 4, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): O=C(COC(=O)/C=C/c1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: LMUXVRFUWMQGLF-CMDGGOBGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.51, ALogP 2.73, HBA 6, HBD 1, PSA 92.78, QED 0.55
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1.Cl
InChIKey: JQGCSMYWYBBFSE-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 423.52, ALogP 3.59, HBA 6, HBD 1, PSA 81.96, QED 0.58
Compound (SMILES): CCOC(=O)c1c(C)nc2c3ccccc3ccn12
InChIKey: LQOBCPWHDVTSJV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-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 = 32910 nM (pChEMBL 4.480000019073486)
Descriptors: MW 254.29, ALogP 2.97, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIKey: QGTXBBCMOHMTQW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 537.62, ALogP 3.95, HBA 7, HBD 3, PSA 147.22, QED 0.31
Compound (SMILES): Cc1ccc(Sc2c(O)c3ccccc3n(C)c2=O)cc1
InChIKey: HGINECSUHNZQGL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.38, ALogP 3.7, HBA 4, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): CCCSc1cc(N2CCN(C)CC2)nc(-c2ccc(OC)cc2)n1.Cl
InChIKey: OSTRQPGWAGFPRQ-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: Confirmation of PNC Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.51, ALogP 3.41, HBA 6, HBD 0, PSA 41.49, QED 0.58
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: KISZHHABTNLBNY-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.53, ALogP 4.77, HBA 5, HBD 3, PSA 127.36, QED 0.21
Compound (SMILES): COc1ccc(CNCCC(c2ccc(F)cc2)c2ccc(OC)cc2)cc1
InChIKey: VKNDOFXTCCPRML-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9887 nM (pChEMBL 5)
Descriptors: MW 379.48, ALogP 5.15, HBA 3, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): c1ccc(N2CCN(c3nc4ccccc4n4nnnc34)CC2)cc1
InChIKey: FEMHTZKSJBXSBZ-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 331.38, ALogP 2, HBA 7, HBD 0, PSA 62.45, QED 0.56
Compound (SMILES): C=C(C)CN=C(S)NNC(=O)c1ccco1
InChIKey: ISGOUWYDTHPYEI-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 239.3, ALogP 1.38, HBA 3, HBD 3, PSA 66.63, QED 0.25
Compound (SMILES): Fc1ccccc1C1c2[nH]c3ccccc3c2CCN1CCCn1cccn1
InChIKey: HEEHSDJUHVHNDF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 374.46, ALogP 4.54, HBA 3, HBD 1, PSA 36.85, QED 0.56
Compound (SMILES): COc1cccc(/C=C2/CN(C)CC3=C2OC(N)=C(C#N)C3c2cccc(OC)c2)c1
InChIKey: ZPMATXMHRCGCMY-ZDLGFXPLSA-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 415.49, ALogP 3.79, HBA 6, HBD 1, PSA 80.74, QED 0.82
Compound (SMILES): O=C(COC(=O)c1ccccc1NCCO)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: SFCSIYOZWVOZRU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 467.44, ALogP 2.74, HBA 7, HBD 3, PSA 100.13, QED 0.51
Compound (SMILES): Cc1cc(C)n(-c2nc3sc4c(c3c3nnc(SCC(N)=O)n23)CC(C)(C)OC4)n1
InChIKey: CRTYYCZXNGHPHU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.56, ALogP 2.57, HBA 10, HBD 1, PSA 113.22, QED 0.48
Compound (SMILES): COc1ccccc1N=C(S)NCCSc1ccc(Cl)cc1
InChIKey: MTCQSHONQUVLPE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.91, ALogP 4.65, HBA 3, HBD 2, PSA 33.62, QED 0.26
Compound (SMILES): COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3csc(C(C)C)n3)C2)c1
InChIKey: MFBQRMDAODKONI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.59, ALogP 4.22, HBA 5, HBD 1, PSA 71.53, QED 0.68
Compound (SMILES): CC(C)CC(COCc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CCC1=O
InChIKey: XQYPWPOVOPWPPM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 544.54, ALogP 6.03, HBA 3, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(=O)n(CCC3=CCCCC3)c(=O)[nH]c2c1
InChIKey: QVLCTHKKRKORCN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.44, ALogP 3.1, HBA 5, HBD 2, PSA 97.1, QED 0.63
Compound (SMILES): COc1cc(/C=C/CN2CCC(CO)(CC3CCCCO3)CC2)ccc1O
InChIKey: TXKRYNQCROZPKZ-SNAWJCMRSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  91160 nM (pChEMBL 4.039999961853027)
Descriptors: MW 375.51, ALogP 3.45, HBA 5, HBD 2, PSA 62.16, QED 0.76
Compound (SMILES): Fc1ccccc1CN1CCCCCCC1
InChIKey: RGYNTNDQIXAVSJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 221.32, ALogP 3.59, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CC(N=C(S)Nc1ccccc1C(F)(F)F)C1CC2CCC1C2
InChIKey: LEQQCEPSIRJURM-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 342.43, ALogP 5.23, HBA 1, HBD 2, PSA 24.39, QED 0.44
Compound (SMILES): O=C(NCC1CCCO1)c1sc2ccccc2c1Cl
InChIKey: WXPHQFQCOBBPIO-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 295.79, ALogP 3.46, HBA 3, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): CCn1nc(C)c(CNC(=O)Nc2ccc3c(c2)OCO3)c1C
InChIKey: JKJZGTPJMUYPEY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.36, ALogP 2.57, HBA 5, HBD 2, PSA 77.41, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](C)c2ccccc2)cc1
InChIKey: DERCBWLVMLBEMQ-ZDUSSCGKSA-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 364.41, ALogP 3.16, HBA 4, HBD 3, PSA 96.11, QED 0.63
Compound (SMILES): Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2nccs2)cc1
InChIKey: KARRAEIQKVWYFI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.6, ALogP 4.96, HBA 8, HBD 1, PSA 81.93, QED 0.37
Compound (SMILES): N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: QRCJLQCHPBVWMI-RMKNXTFCSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.56, ALogP 3.35, HBA 6, HBD 1, PSA 85.15, QED 0.59
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1cccc2nsnc12
InChIKey: UOUUBWCGJLOSMH-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 294.41, ALogP 2.55, HBA 5, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1csc([N+](=O)[O-])c1
InChIKey: FRBVFYWBWOUZIY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.72, ALogP 3.95, HBA 4, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CC1=CC(=O)NP(=O)(Oc2ccc3ccccc3c2)N1
InChIKey: PKSVLKGIROYRDK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.24, ALogP 2.95, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Fc1ccc(-c2nc3ccccc3c3nc4ccccc4n23)cc1
InChIKey: VTSLPZQQSODKMR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.34, ALogP 4.84, HBA 3, HBD 0, PSA 30.19, QED 0.44
Compound (SMILES): N#Cc1ccc(CN(c2ccncc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: RRGJHMKPFZHLRO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.42, ALogP 3.35, HBA 4, HBD 0, PSA 74.06, QED 0.71
Compound (SMILES): N#Cc1c(N2C(=O)C3C4C=CC(C4)C3C2=O)sc2c1CCC2
InChIKey: CLCLLWZMEUUPMJ-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 310.38, ALogP 2.42, HBA 4, HBD 0, PSA 61.17, QED 0.59
Compound (SMILES): CC(NCc1ccco1)C(=O)N1CCc2ccccc2C1.Cl
InChIKey: HXEJUTCSQWEEIF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.36, ALogP 2.34, HBA 3, HBD 1, PSA 45.48, QED 0.94
Compound (SMILES): Cc1cnc(NC(=O)CSc2ncc(-c3ccccc3)n2Cc2ccco2)s1
InChIKey: FIPGYNWVOVQRRX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.52, ALogP 4.69, HBA 7, HBD 1, PSA 72.95, QED 0.45
Compound (SMILES): CCOC(=O)Cn1c(=N)n(CCOc2cccc(C)c2)c2ccccc21.Cl
InChIKey: RITYJBIWNRBDMS-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 353.42, ALogP 2.87, HBA 6, HBD 1, PSA 69.24, QED 0.66
Compound (SMILES): CC1(C)CC(NC(=O)c2coc(=O)c(Br)c2)CC(C)(C)N1
InChIKey: MTIWZONHYYTCFT-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 357.25, ALogP 2.44, HBA 4, HBD 2, PSA 71.34, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)C(c2ccccn2)N(C(=O)CCl)c2ccc(OC)cc2)cc1
InChIKey: VOJCVQNEOCTIOL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.93, ALogP 4.44, HBA 5, HBD 1, PSA 80.76, QED 0.48
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(C(C)C)c3nc12
InChIKey: NRMZLSBAVOBHAK-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 45463 nM (pChEMBL 4.340000152587891)
Descriptors: MW 391.43, ALogP 2.54, HBA 7, HBD 2, PSA 105.39, QED 0.52
Compound (SMILES): Cc1cnn(CCC(=O)NN=C(S)Nc2ccccc2)c1
InChIKey: LLWQSXVEGVCWAQ-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 303.39, ALogP 2.01, HBA 4, HBD 3, PSA 71.31, QED 0.34
Compound (SMILES): O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NC1=NCCS1
InChIKey: JRGLKBYYVIQVAH-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 321.45, ALogP 1.54, HBA 4, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: AJDKBYOTVAROML-RVDMUPIBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.5, ALogP 4.78, HBA 6, HBD 0, PSA 110.73, QED 0.2
Compound (SMILES): O=C(Cn1ncc(N2CCCC2)c(Br)c1=O)c1ccc(Cl)cc1
InChIKey: JERXRHLAMRQRHX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.67, ALogP 3.14, HBA 5, HBD 0, PSA 55.2, QED 0.75
Compound (SMILES): CCCc1nc(NCc2ccccc2)c(C#N)c2c1CCCC2
InChIKey: YMNXLAWKBQVMKJ-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 305.42, ALogP 4.4, HBA 3, HBD 1, PSA 48.71, QED 0.89
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3C)o2)s1
InChIKey: OBYPJFNAONWLPK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.48, ALogP 3.1, HBA 9, HBD 1, PSA 103.03, QED 0.58
Compound (SMILES): CCOC(=O)N1CCN(C(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccc(OC)c(OC)c2)CC1
InChIKey: DUVHCCAMKSCATK-MOHJPFBDSA-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 517.58, ALogP 3.93, HBA 6, HBD 1, PSA 97.41, QED 0.48
Compound (SMILES): CC(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: XJRYZRNVZVLBRJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.33, ALogP 3.13, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Cc1c(/C=C/C(=O)c2ccccc2O)cnn1C
InChIKey: IDOQJONLXBRNRW-BQYQJAHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 242.28, ALogP 2.33, HBA 4, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): CC1=NNC(=O)C1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: FTHLGEWJETWHOJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7843 nM (pChEMBL 5.110000133514404)
Descriptors: MW 286.72, ALogP 2.21, HBA 4, HBD 1, PSA 89.04, QED 0.92
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)c2C)cc1
InChIKey: NRXNPZVFDIWANY-NDENLUEZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.44, ALogP 3.66, HBA 5, HBD 1, PSA 84.55, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1
InChIKey: DBXOVTUVEZVYTC-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 292.32, ALogP 0.35, HBA 7, HBD 2, PSA 93.96, QED 0.79
Compound (SMILES): COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1
InChIKey: UKTLVJYAGUZXOL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.38, ALogP 3.87, HBA 4, HBD 0, PSA 45.91, QED 0.8
Compound (SMILES): CC(=O)c1c(COC(=O)c2cccc(C)c2)nc2ccccc2[n+]1[O-]
InChIKey: LEDSXGZTDBAFED-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 336.35, ALogP 2.74, HBA 5, HBD 0, PSA 83.2, QED 0.32
Compound (SMILES): COc1ccc(C(=O)c2sc3nc(-c4ccccc4)ccc3c2N)cc1OC
InChIKey: PIHZRVPXWYQXIE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.46, ALogP 4.79, HBA 6, HBD 1, PSA 74.44, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1OC
InChIKey: OTIQSEUOOIVQMS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.47, ALogP 1.96, HBA 5, HBD 1, PSA 88.18, QED 0.74
Compound (SMILES): Cc1cccc(NC(S)=NCCC(c2ccccc2)c2ccccc2)c1
InChIKey: CYLGXVABGLUFQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.53, ALogP 5.91, HBA 1, HBD 2, PSA 24.39, QED 0.32
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2C(N)=O)C1.Cl
InChIKey: XVDRUVKDIWJCNZ-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  68740 nM (pChEMBL 4.163000106811523)
Descriptors: MW 447.56, ALogP 4.1, HBA 5, HBD 2, PSA 92.5, QED 0.56
Compound (SMILES): CCOc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1
InChIKey: ANDGYYJMMCTBPP-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 375.43, ALogP 3.68, HBA 5, HBD 1, PSA 65.26, QED 0.59
Compound (SMILES): COc1ccc(C(S)=Nc2ccc(N(C)C)cc2)cc1
InChIKey: SQISFFAOQQQJBG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.4, ALogP 3.77, HBA 3, HBD 1, PSA 24.83, QED 0.53
Compound (SMILES): COCCn1c(C)cc(C(=O)COc2cccnc2[N+](=O)[O-])c1C
InChIKey: QAINKTBXHIGEAX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1774.1 nM (pChEMBL 5.75)
Descriptors: MW 333.34, ALogP 2.32, HBA 7, HBD 0, PSA 96.49, QED 0.42
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIKey: KRLHCTXHQJDPMM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.53, ALogP 2.86, HBA 6, HBD 0, PSA 53.51, QED 0.7
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)C(Cc3ccccc3)N3C(=O)C4CCCCC4C3=O)cc21
InChIKey: GNEJUACCNLTVQV-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 472.59, ALogP 4.99, HBA 5, HBD 1, PSA 75.71, QED 0.38
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)N2C(C)CCCC2C)c(OC)c1
InChIKey: RYFCRQICUPSHRP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.5, ALogP 2.56, HBA 8, HBD 0, PSA 82.37, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)NC3CC3)ccc12
InChIKey: GZCACHGXLYYNKF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.35, ALogP 2.61, HBA 5, HBD 1, PSA 77.77, QED 0.57
Compound (SMILES): COC(=O)CCCNC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1
InChIKey: LIGDMZRPFHJYLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92498 nM (pChEMBL 4.033999919891357)
Descriptors: MW 424.54, ALogP 3.46, HBA 5, HBD 1, PSA 67.87, QED 0.47
Compound (SMILES): CC(C)=CC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: MYARLIGRFLDRPX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 277.31, ALogP 3.11, HBA 5, HBD 1, PSA 85.13, QED 0.53
Compound (SMILES): CCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O
InChIKey: DIMSHHWRCPMNPU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.43, ALogP 2.46, HBA 5, HBD 3, PSA 100.43, QED 0.52
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc4ccccc4n3)CC2)cc1
InChIKey: QZOSMYUESUBGRT-JLHYYAGUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.53, ALogP 2.98, HBA 5, HBD 0, PSA 87.65, QED 0.44
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: JQQFAJLYNDRMIP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.41, ALogP 2.71, HBA 4, HBD 1, PSA 69.55, QED 0.73
Compound (SMILES): O=C(CSc1nc2ccc[nH]c-2n1)Nc1ccc2c(c1)OCCO2
InChIKey: POZZKCSFQWMZNA-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 342.38, ALogP 2.41, HBA 6, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1
InChIKey: MCALIAMJFSHRDW-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 493.56, ALogP 4.24, HBA 8, HBD 1, PSA 91.04, QED 0.28
Compound (SMILES): CCn1c(S)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: SWLOBISURNTJLA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.46, ALogP 2.52, HBA 5, HBD 1, PSA 55.2, QED 0.88
Compound (SMILES): Cc1cc(C)c(-c2csc(NC(=O)c3nnc(O)c4ccccc34)n2)c(C)c1
InChIKey: HWNZOTHZLVHIRA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 390.47, ALogP 4.64, HBA 6, HBD 2, PSA 88, QED 0.53
Compound (SMILES): COc1ccccc1C(=O)COC(=O)c1ccc(N(C)C)cc1
InChIKey: YXZDNMPVEHOJQO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.35, ALogP 2.8, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): CC(C)(C)c1csc(NC(=O)c2cccs2)n1
InChIKey: BPEFWNYEMRLDEX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.39, ALogP 3.75, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Clc1ccccc1-c1nnc(-c2cccs2)o1
InChIKey: SNIYFPVGPMBNQK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.72, ALogP 4.12, HBA 4, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): Cc1ccc(SC2=C(Sc3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1
InChIKey: IUCYPRNFKHKSML-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.54, ALogP 6.48, HBA 4, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)CSC2=NC(N)=C(C#N)C3(CCCCC3)C2C(N)=O)cc1
InChIKey: APVLAQNCXRYPCZ-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 396.52, ALogP 3.07, HBA 6, HBD 2, PSA 122.33, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C1=NN(/C(C)=C\C(C)=O)C(c3ccccc3)C1CC2
InChIKey: TUABOXZEXOEAHC-SQFISAMPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.46, ALogP 4.51, HBA 4, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: YRTXUMQGVNBDIU-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 416.59, ALogP 3.1, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIKey: QYRLQGAPNONXNY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 499.55, ALogP 3.43, HBA 7, HBD 1, PSA 128.08, QED 0.33
Compound (SMILES): CSc1ccccc1NC(=O)CN1c2ccccc2CC1C
InChIKey: ZOLOPGNXSFDQJO-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 312.44, ALogP 3.8, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1
InChIKey: YAGRZJNHVFSXSX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.48, ALogP 3.69, HBA 6, HBD 2, PSA 110.28, QED 0.48
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1csc(C(C)C)c1
InChIKey: AUJDGTAHXHTKIE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.45, ALogP 4.07, HBA 5, HBD 1, PSA 30.71, QED 0.86
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)c3ccco3)cc2)cc1
InChIKey: QYHRJRXWWACCON-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.32, ALogP 4.63, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): CC1(C(=O)NCCCCCCNC(=O)C2(C)CC2(Br)Br)CC1(Br)Br
InChIKey: VMMCMGBEHWUNQK-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 596, ALogP 4.57, HBA 2, HBD 2, PSA 58.2, QED 0.3
Compound (SMILES): CCC(C)NC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3
InChIKey: VQXOAJNZCPCACV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.49, ALogP 3.82, HBA 4, HBD 2, PSA 79.29, QED 0.75
Compound (SMILES): CCN=C(S)N(CCO)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: SIOFYFUOAOHZLE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 349.41, ALogP 1.77, HBA 6, HBD 3, PSA 87.41, QED 0.43
Compound (SMILES): CCOC(=O)C1C(=O)C(C(=O)OCC)C(c2cccnc2)NC1c1cccnc1
InChIKey: USISSUPZZPBSRF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.43, ALogP 1.79, HBA 8, HBD 1, PSA 107.48, QED 0.58
Compound (SMILES): CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(N5CCN(CCO)CC5)ncnc4c23)CO1
InChIKey: RNXVIGKEBHAFIY-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 468.63, ALogP 2.81, HBA 9, HBD 1, PSA 77.85, QED 0.63
Compound (SMILES): Br.N=C1c2ccccc2CN1NC(=O)c1ccc(Br)cc1
InChIKey: CSBWGIURPRFKPC-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 330.19, ALogP 2.94, HBA 2, HBD 2, PSA 56.19, QED 0.89