lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(C)c2=O)cc1
InChIKey: MPJRGSVAKUSIRQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.4, ALogP 0.81, HBA 8, HBD 1, PSA 85.17, QED 0.75
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)CC1
InChIKey: COJGNGNVZMGINY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.41, ALogP 2.78, HBA 6, HBD 0, PSA 50.72, QED 0.71
Compound (SMILES): COc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)ccc1NC(=O)c1cccs1
InChIKey: OKAWAEDCRFHBRY-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8462 nM (pChEMBL 5.070000171661377)
Descriptors: MW 387.37, ALogP 3.76, HBA 7, HBD 2, PSA 123.71, QED 0.49
Compound (SMILES): CN(C)CC1Oc2ccccc2OC1(O)c1ccccc1.[O-][Cl+3]([O-])([O-])O
InChIKey: XJXWETLSAOYOMF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2517 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.34, ALogP 2.23, HBA 4, HBD 1, PSA 41.93, QED 0.94
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnc2sc3ccccc3n12
InChIKey: NKLWPMNXCZBKJG-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 366.43, ALogP 2.8, HBA 9, HBD 0, PSA 77.97, QED 0.46
Compound (SMILES): COc1ccc(OC)c(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1
InChIKey: VQYBBGCBVVUDST-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.43, ALogP 3.03, HBA 7, HBD 1, PSA 77.68, QED 0.76
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: KFWFLRIXNKYVRH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.32, ALogP 3.42, HBA 3, HBD 1, PSA 59.31, QED 0.63
Compound (SMILES): CCOC(=O)c1c(N2C(=O)C=CC2=O)sc(C)c1C
InChIKey: IDOMJIOORUVCPK-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 4218 nM (pChEMBL 5.380000114440918)
Descriptors: MW 279.32, ALogP 1.97, HBA 5, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): O=C(O)c1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1
InChIKey: NKGXTAPQUUOJCZ-UXBLZVDNSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 55530 nM (pChEMBL 4.25)
Descriptors: MW 291.31, ALogP 3.81, HBA 3, HBD 2, PSA 70.42, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc(OC(C)=O)c3ccccc23)cc1[N+](=O)[O-]
InChIKey: ODWYCSNXCTXGLE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 458.45, ALogP 3.42, HBA 8, HBD 0, PSA 133.12, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)c2cc3sccc3n2Cc2ccc(F)cc2)cc1OC
InChIKey: AEKGQMQAJSKLIX-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.47, ALogP 5.16, HBA 5, HBD 1, PSA 52.49, QED 0.48
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WQNVBEYGWAEVOI-ARROIKNCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 663.67, ALogP 5.84, HBA 6, HBD 0, PSA 81.08, QED 0.17
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/NNC(=O)c1ccccc1O
InChIKey: IEZXLCALFMZFLW-GXDHUFHOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.36, ALogP 0.79, HBA 6, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): CC(C)OC(=O)c1c2c(n3ccccc13)C(=O)c1ccccc1C2=O
InChIKey: HQMXVEISGVMDCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.34, ALogP 3.28, HBA 5, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)o1
InChIKey: JGFBHBHXLJQMOK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.3, ALogP 3.91, HBA 4, HBD 1, PSA 75.84, QED 0.78
Compound (SMILES): COc1ccc(OCC(=O)NC(=S)N2CCCc3ccccc32)cc1
InChIKey: NMDRMGKJEOHSGJ-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.45, ALogP 2.93, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)c3ccc(C#N)cc3)nc2c1
InChIKey: DSMKNTXHXCZVJK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.54, ALogP 3.49, HBA 6, HBD 2, PSA 115.71, QED 0.31
Compound (SMILES): O=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br)N1CCCc2ccccc21
InChIKey: LWQLDLBVTYCLQT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 491.27, ALogP 5.36, HBA 5, HBD 0, PSA 63.64, QED 0.38
Compound (SMILES): CCc1ccccc1N=C(S)N=Nc1c(O)n(C)c2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: LSZJWKJIZILMBQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 487.61, ALogP 4.17, HBA 7, HBD 2, PSA 108.85, QED 0.24
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)C3CC3)c2-c2nc3ccccc3s2)C1
InChIKey: XSUNHXBHUIAZQE-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 397.53, ALogP 4.28, HBA 5, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): Nc1cccc2c([As](=O)(O)O)cccc12
InChIKey: PQATWXVDRZZHBC-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 267.12
Compound (SMILES): COc1cc2c(cc1OC)C(c1cc(Br)ccc1F)N(C(=O)CCl)CC2
InChIKey: NWOYVUWTTVJPLW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2428 nM (pChEMBL 5.619999885559082)
Descriptors: MW 442.71, ALogP 4.32, HBA 3, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): O=C(O)c1sccc1SCc1ccc(Cl)c(Cl)c1
InChIKey: UCHDVTOVFHVWOS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.23, ALogP 5.05, HBA 3, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): O=C(c1ccccc1)[C@H](Nc1ccc2ccccc2c1)c1ccccc1
InChIKey: RPFSNQSNYFOHOP-HSZRJFAPSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 337.42, ALogP 5.88, HBA 2, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): COc1ccc(Cc2nnc(-c3cccc(C)c3)o2)cc1OC
InChIKey: BKFXLASKWVGOSF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.35, ALogP 3.65, HBA 5, HBD 0, PSA 57.38, QED 0.72
Compound (SMILES): N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
InChIKey: QWOUEUGDFSZJLR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.47, ALogP 2.64, HBA 7, HBD 2, PSA 105.14, QED 0.4
Compound (SMILES): CCCOc1cccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)c1
InChIKey: TXNXNIRBMXLVCB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.48, ALogP 4.91, HBA 5, HBD 2, PSA 91.59, QED 0.44
Compound (SMILES): O=C(NN=C(S)Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
InChIKey: MLQFVHZYYRCHHQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.79, ALogP 4.4, HBA 2, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): O=C(Oc1ccccc1/C=C\C(=O)c1cc2ccccc2o1)c1ccccc1
InChIKey: CLDRRCVYIHWHOC-PFONDFGASA-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 = 15400.69 nM (pChEMBL 4.809999942779541)
Descriptors: MW 368.39, ALogP 5.55, HBA 4, HBD 0, PSA 56.51, QED 0.2
Compound (SMILES): COc1cccc(-c2nc(-c3ccc(NC(=O)Cc4ccccc4OC)cc3)no2)c1
InChIKey: FCERKWLJIGNRPV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 415.45, ALogP 4.6, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): c1ccc(CCSc2nccn2-c2ccccc2)cc1
InChIKey: VARJAHYAMWUYFI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.4, ALogP 4.21, HBA 3, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): Cc1ccc(-c2csc(N(CC3CCCO3)C(=O)c3ccco3)n2)cc1
InChIKey: CDBYZAGEHJNVJG-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.46, ALogP 4.54, HBA 5, HBD 0, PSA 55.57, QED 0.66
Compound (SMILES): Cc1ccc(C)c(/C=C/C(=O)c2ccccc(=O)c2O)c1
InChIKey: YWWNMMGRLPHMPZ-MDZDMXLPSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1993 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.32, ALogP 3.27, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccco3)C(=O)N12)NCc1ccco1
InChIKey: AITKNYOXEOBMCN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 491.53, ALogP 2.59, HBA 8, HBD 2, PSA 129.51, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIKey: FQVXJUPZAGDTDC-MKXGPGLRSA-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 438.85, ALogP 2.83, HBA 5, HBD 1, PSA 82.08, QED 0.75
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C3CC3)c2n1
InChIKey: SSVQWDNWWIATBQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.8, ALogP 2.91, HBA 6, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): CCn1c(=O)cc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc21
InChIKey: SECJZZDRHZZTJV-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 459.47, ALogP 3.77, HBA 5, HBD 0, PSA 54.78, QED 0.58
Compound (SMILES): Oc1cc(C(F)(F)F)c2sc(N3CCCCC3)nc2n1
InChIKey: YVIKLLRQCASHSG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.31, ALogP 3.41, HBA 5, HBD 1, PSA 49.25, QED 0.88
Compound (SMILES): CCCCOc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: PSNMQPNVMDRBPF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.32, ALogP 4.18, HBA 5, HBD 0, PSA 61.29, QED 0.64
Compound (SMILES): CCOc1cc(-c2nc(-c3cc([N+](=O)[O-])ccc3C)c(-c3ccccc3)[nH]2)ccc1O
InChIKey: RLWKQEMNTBXNDI-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 415.45, ALogP 5.73, HBA 5, HBD 2, PSA 101.28, QED 0.31
Compound (SMILES): CC1CCCC(NCC(O)COC(c2ccc(F)cc2)c2ccc(F)cc2)C1C
InChIKey: ZRHSCMXFOILLCB-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 = 20523 nM (pChEMBL 4.690000057220459)
Descriptors: MW 403.51, ALogP 4.85, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1
InChIKey: XKEFORKYRPFTOU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.4, ALogP 4.47, HBA 6, HBD 2, PSA 93.82, QED 0.52
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccccc1
InChIKey: VIEYFPWEDRGBIV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.33, ALogP 2.13, HBA 6, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)Cn2c3ccccc3c3ccccc32)c(C)c1
InChIKey: LSTQCMQSBHWXKZ-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.47, ALogP 4.5, HBA 4, HBD 2, PSA 63.49, QED 0.51
Compound (SMILES): CCOC(=O)c1sc2nc(-c3ccco3)c3c(c2c1N)CC(C)(C)OC3
InChIKey: NDBVBXXKDNSASE-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 372.45, ALogP 4.17, HBA 7, HBD 1, PSA 87.58, QED 0.69
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIKey: YQTIQQVVQNOCPZ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1). (Class of assay: confirmatory) [Related pubchem assays: 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 1792 (Primary Screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 351.37, ALogP 5.2, HBA 2, HBD 2, PSA 44.37, QED 0.78
Compound (SMILES): Cc1nnc(N=c2ssnc2Cl)o1
InChIKey: QXJVAZJQJDPXQL-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 234.69, ALogP 1.78, HBA 7, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(OC)cc2)nc2ccc3ccccc3c12
InChIKey: MPSVZSZPZTUWDP-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.44, ALogP 5.17, HBA 4, HBD 0, PSA 48.42, QED 0.36
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nnc(-c4ccccc4)o3)C2=O)cc1
InChIKey: IAYPDJVXSSMFKE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.41, ALogP 3.17, HBA 7, HBD 0, PSA 85.53, QED 0.63
Compound (SMILES): Cc1cccc(NCc2nc3ccccc3n2Cc2ccccc2)c1
InChIKey: SACPAGUQBPULLK-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 327.43, ALogP 5.01, HBA 3, HBD 1, PSA 29.85, QED 0.56
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(OC)nc32)c1
InChIKey: BOCSXTCFKPCWQV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.41, ALogP 2.79, HBA 8, HBD 0, PSA 102.92, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1OC
InChIKey: IEZGGIAFSHDYIX-VZUCSPMQSA-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 393.46, ALogP 4.91, HBA 5, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): Br.Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(NC(=O)c5ccccc5)nc4C)cs3)cc2)no1
InChIKey: DZBNVMVDPMVQQM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2464.36 nM (pChEMBL 5.610000133514404)
Descriptors: MW 552.66, ALogP 5.67, HBA 10, HBD 3, PSA 139.11, QED 0.22
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)N1CCCCC1
InChIKey: XQJFXISZTFUGBQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 3.25, HBA 2, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): OCc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIKey: HNKJTMMTUUZHMP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.32, ALogP 3.78, HBA 4, HBD 1, PSA 51.19, QED 0.62
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21
InChIKey: DHKXSCNKOCBNPU-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 471.58, ALogP 3.21, HBA 6, HBD 1, PSA 101.62, QED 0.59
Compound (SMILES): CC1CN(c2oc(-c3cccs3)nc2C#N)CC(C)O1
InChIKey: DEUUDJDJZKLUJV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.36, ALogP 2.89, HBA 6, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): Cc1noc(C)c1-c1nc(N(C)Cc2ccco2)c2ccccc2n1
InChIKey: WHKUIXXXHLWMPL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 334.38, ALogP 4.13, HBA 6, HBD 0, PSA 68.19, QED 0.56
Compound (SMILES): COC(=O)Nc1nnc(-c2ccncc2)s1
InChIKey: XJXZKPNWNLLCSC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 236.26, ALogP 1.78, HBA 6, HBD 1, PSA 77, QED 0.86
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4cccnc4)n3)c2c1
InChIKey: CTMPBJZQZKMWCN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 345.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): Cc1ccc(-c2c(C#N)cnc3c(N=Nc4ccccc4Cl)c(N)nn23)cc1
InChIKey: LPCOESHABCJBQS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 387.83, ALogP 5.23, HBA 7, HBD 1, PSA 104.72, QED 0.49
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: RSKSQSMKHRXHAP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.33, ALogP 2.73, HBA 5, HBD 1, PSA 66.02, QED 0.94
Compound (SMILES): COc1ccc(-c2nn(C)c3sc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)cc23)cc1OC
InChIKey: YWIRYZZNBZCSCW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.55, ALogP 4.6, HBA 9, HBD 1, PSA 93.07, QED 0.39
Compound (SMILES): c1ccc(-n2ncc3c(NCc4cccs4)ncnc32)cc1
InChIKey: RBILQSCYUFMHCR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.38, ALogP 3.49, HBA 6, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): O=C(Oc1ccccc1)Oc1ccc2c(c1)oc(=O)c1ccccc12
InChIKey: GRZFLTREEADAON-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 332.31, ALogP 4.52, HBA 5, HBD 0, PSA 65.74, QED 0.23
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2cc(C)c(C)cc21.[I-]
InChIKey: UWAONFYRUIQPSR-UHFFFAOYSA-M
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 375.56, ALogP 6, HBA 2, HBD 0, PSA 7.12, QED 0.52
Compound (SMILES): Cc1nc2cnc(Nc3ccccc3)nc2n(C[C@H]2CCCO2)c1=O
InChIKey: XNHDQBLZZGOOPG-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.38, ALogP 2.42, HBA 7, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): CCOc1ccc(Nc2oc(-c3ccccc3Cl)nc2C#N)cc1
InChIKey: OJEOPNIUOBBBAJ-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 339.78, ALogP 5.01, HBA 5, HBD 1, PSA 71.08, QED 0.71
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NCc2ccccc2)c1
InChIKey: XQFCQFPQTMQVIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.34, ALogP 4.6, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1c(C)cccc1-2
InChIKey: OBURCWCCBGTUBS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.36, ALogP 3.87, HBA 5, HBD 1, PSA 48.31, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(SC)nn2)cc1
InChIKey: OAGCSHGAWZMHJP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 232.31, ALogP 2.87, HBA 4, HBD 0, PSA 35.01, QED 0.76
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)CCC2=O)c(C)n1Cc1ccccc1
InChIKey: JRESCQKIRPOOEM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 0, PSA 59.38, QED 0.63
Compound (SMILES): CCCC(=O)OCCNc1cc(SCc2ccco2)c2nonc2c1[N+](=O)[O-]
InChIKey: AFPCFKRBRCPEOR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.42, ALogP 3.77, HBA 10, HBD 1, PSA 133.53, QED 0.17
Compound (SMILES): C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: NVXZNWKYSLXZGH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.86, ALogP 3.65, HBA 7, HBD 1, PSA 103.16, QED 0.6
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)c1
InChIKey: IIVFQIWIHKVKTD-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 447.9, ALogP 3.37, HBA 7, HBD 1, PSA 107.48, QED 0.55
Compound (SMILES): Cc1ccccc1-c1cncnc1NCCc1cnc[nH]1
InChIKey: BSCARCSGTYRBLA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 279.35, ALogP 2.83, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Cc1sc2nc(CN(C(=O)c3cccs3)C3CCCC3)nc(O)c2c1C
InChIKey: VIPSCCHIYMLZNW-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 387.53, ALogP 4.66, HBA 6, HBD 1, PSA 66.32, QED 0.71
Compound (SMILES): O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: VWQQJKCHYLSUKV-SANMLTNESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.52, ALogP 4.88, HBA 3, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): COc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC
InChIKey: JIJMMVASESSFCN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.95, ALogP 4.9, HBA 6, HBD 2, PSA 100.57, QED 0.4
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
InChIKey: UPKIDYQEWOUOSH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.39, ALogP 3.96, HBA 6, HBD 0, PSA 82.12, QED 0.47
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1
InChIKey: WVYHQIJTWXPBOQ-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.88, ALogP 4.48, HBA 7, HBD 0, PSA 79.13, QED 0.46
Compound (SMILES): c1ccc2c(NC3C4CC5CC(C4)CC3C5)nc(N3CCOCC3)nc2c1
InChIKey: TUVXZJRMAGIVJH-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 364.49, ALogP 3.7, HBA 5, HBD 1, PSA 50.28, QED 0.9
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(C(C)C)c3nc12
InChIKey: RVUVLSKEQDZRHQ-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 402.46, ALogP 2.34, HBA 7, HBD 2, PSA 105.14, QED 0.51
Compound (SMILES): N=C1/C(=C/c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccco3)=NN12
InChIKey: UARFBVIJVRZJPS-JLZHIMPBSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 390.38, ALogP 3.05, HBA 7, HBD 1, PSA 112.23, QED 0.67
Compound (SMILES): Cc1ccc2nc3c(cc(C#N)c(=O)n3CC3CCCO3)c(=O)n2c1
InChIKey: IOVQZFIHZTVEEM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.35, ALogP 1.37, HBA 7, HBD 0, PSA 89.39, QED 0.66
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3cccc(O)c3)no2)c1
InChIKey: NLCURIHWDCRJLW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 310.31, ALogP 3.31, HBA 5, HBD 2, PSA 84.59, QED 0.77
Compound (SMILES): CCN1/C(=C/c2ccc3cccc(C)c3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: PMUWJCVZYFHUEV-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 347.51, ALogP 5.39, HBA 2, HBD 0, PSA 7.12, QED 0.59
Compound (SMILES): N#CCCN1CCCc2cc(N=Nc3ccc(C(F)(F)F)cc3)ccc21
InChIKey: OYSDTEKMUOEYEN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.37, ALogP 5.79, HBA 4, HBD 0, PSA 51.75, QED 0.65
Compound (SMILES): CC(C)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: ORQZQUYVXYYHJJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP 4.15, HBA 6, HBD 1, PSA 65.38, QED 0.65
Compound (SMILES): Fc1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIKey: SFRUVWRGPPJKQC-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 306.34, ALogP 4.77, HBA 3, HBD 0, PSA 28.74, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1F
InChIKey: SQTJRHRZARGCIW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.76, ALogP 5.14, HBA 3, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): Cc1cc(C(=O)CSc2nc3cc(Cl)ccc3[nH]2)c(C)n1C
InChIKey: QIKSGKCNYNDZFO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.84, ALogP 4.15, HBA 4, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1
InChIKey: XENFBLDKZVBLLC-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.55, ALogP 5.27, HBA 3, HBD 0, PSA 36.44, QED 0.59