lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: MXBQGDKDOBKSAJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 23187 nM (pChEMBL 4.630000114440918)
Descriptors: MW 477.55, ALogP 2.26, HBA 9, HBD 2, PSA 132.84, QED 0.23
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)Nc1ncc(Cl)cc1Cl
InChIKey: SNBAMDJCPAKVRN-ONEGZZNKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.15, ALogP 3.18, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): COCCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCS3
InChIKey: DRSMBNVOEVCLIT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.48, ALogP 3.2, HBA 6, HBD 1, PSA 47.02, QED 0.69
Compound (SMILES): Clc1ccc2nc(-c3ccccc3)cn2c1
InChIKey: ROYBUECMVNTZLP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 228.68, ALogP 3.65, HBA 2, HBD 0, PSA 17.3, QED 0.62
Compound (SMILES): Cc1csc2nc(=O)c(-c3ccccc3)nn12
InChIKey: WJOWAWSKAUYOOO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.29, ALogP 2.13, HBA 5, HBD 0, PSA 47.26, QED 0.66
Compound (SMILES): O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(COc2ccccc2Cl)cc1
InChIKey: BDQGSETWRBLKGX-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 489.86, ALogP 5.97, HBA 4, HBD 1, PSA 56.15, QED 0.26
Compound (SMILES): CCc1cccc2c(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)c[nH]c12
InChIKey: PXWQEPOPSFZYOW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 358.38, ALogP 3.74, HBA 6, HBD 1, PSA 102.3, QED 0.31
Compound (SMILES): CCN(CC)c1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1
InChIKey: MUMAQJNXACBHGM-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 349.48, ALogP 4.6, HBA 5, HBD 1, PSA 45.46, QED 0.71
Compound (SMILES): CC(=C1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1
InChIKey: KXCUORFRYALYLF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.43, ALogP 3.16, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): CCC(C)N1C(=O)/C(=C\c2cnc(N(C)C)nc2)C(=O)NC1=S
InChIKey: JJUQHRUOILKLQQ-WDZFZDKYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.42, ALogP 0.97, HBA 6, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCc1ccc(CCC(=O)Nc2sc(C)c(C)c2C(=O)OC)o1
InChIKey: VLAVXCXXCHOCFH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.43, ALogP 3.88, HBA 5, HBD 1, PSA 68.54, QED 0.81
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)ccc1O
InChIKey: JTFJZVAGCAHSDN-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 374.4, ALogP 3.4, HBA 6, HBD 3, PSA 117.18, QED 0.64
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NN=C(S)Nc1ccc(F)cc1
InChIKey: LCJAIHVROUAWEW-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 388.25, ALogP 3.94, HBA 3, HBD 3, PSA 62.72, QED 0.31
Compound (SMILES): Cc1cccc2c(N=Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3[N+](=O)[O-])c(O)[nH]c12
InChIKey: PUQKNFXYXCXRDL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 485.91, ALogP 5.96, HBA 7, HBD 3, PSA 150.05, QED 0.17
Compound (SMILES): Nc1c(C(=O)c2cccs2)oc2ccccc12
InChIKey: POWVVEYISURNNE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.29, ALogP 3.31, HBA 4, HBD 1, PSA 56.23, QED 0.7
Compound (SMILES): Nn1c(S)nnc1-c1cccc(Br)c1
InChIKey: GVXBYQYIFQIOCT-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 271.14, ALogP 1.71, HBA 5, HBD 2, PSA 56.73, QED 0.61
Compound (SMILES): COc1ccccc1Oc1ccc(N/C=C/C(=O)c2ccco2)cc1
InChIKey: JCPLZANOSXUCBQ-OUKQBFOZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.36, ALogP 4.89, HBA 5, HBD 1, PSA 60.7, QED 0.49
Compound (SMILES): CN1CC2(Cc3c1ccc1ccccc31)C(=O)OC(C)(C)OC2=O
InChIKey: GZYQGCVTBBFBPH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.36, ALogP 2.65, HBA 5, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(S)=NC12CC3CC(CC(C3)C1)C2
InChIKey: NARXMZSEOSFNQH-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 407.61, ALogP 3.91, HBA 3, HBD 2, PSA 61.77, QED 0.45
Compound (SMILES): Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: LUJXGTYITPIREL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.5, ALogP 3.24, HBA 5, HBD 1, PSA 92.51, QED 0.69
Compound (SMILES): CCc1cc2c(=O)c(Oc3ccccc3)c(C)oc2cc1O
InChIKey: MJBHJEHTWKAGPC-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 296.32, ALogP 4.16, HBA 4, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): C=CCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: UFDCGKWYGHTSOK-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 389.31, ALogP 5.7, HBA 3, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)C2c2cccc(Cl)c2)N=C(N)c2ccccc21
InChIKey: HLGMZJDUYJGODL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.92, ALogP 5.04, HBA 5, HBD 1, PSA 82.48, QED 0.69
Compound (SMILES): Cc1c(N=N/C(C#N)=C(\O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: VEZYLHFKSMEEDS-XKULFLOYSA-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 359.39, ALogP 4.02, HBA 7, HBD 1, PSA 95.67, QED 0.43
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIKey: FDFFBQQNCMBIKH-BUHFOSPRSA-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 388.45, ALogP 2.57, HBA 5, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2cccc(F)c2)cs1
InChIKey: WUIKWLBFQMFOOC-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 353.42, ALogP 4.19, HBA 4, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): COC(=O)C[n+]1cccc2ccccc21.[Cl-]
InChIKey: CTEWGNRHPGXBFR-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 202.23, ALogP 1.3, HBA 2, HBD 0, PSA 30.18, QED 0.54
Compound (SMILES): Cc1cccc(Nc2nnc(SCC(=O)c3ccc(Br)s3)s2)c1C
InChIKey: SXVGLKQYRROOQE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.41, ALogP 5.7, HBA 7, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc2c(c1)N1CCCC1CN2
InChIKey: OMYRTCMROMLKSB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 242.24, ALogP 3.1, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIKey: OZGSLSBBAKQNJL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.43, ALogP 3.45, HBA 7, HBD 2, PSA 81.43, QED 0.55
Compound (SMILES): c1ccc(OCc2nc(-c3cccs3)no2)cc1
InChIKey: PVPABDHZXOHEGH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 258.3, ALogP 3.38, HBA 5, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)c2cnccn2)cc1
InChIKey: QLRHMFFHGZFFID-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 243.27, ALogP 2.13, HBA 4, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): Brc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2ccncc2)cc1
InChIKey: YEXICRGWCBCMNY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.32, ALogP 5, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2c(Br)c(C)nn2C)cc1
InChIKey: SRWWECBCRCDCRW-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 453.36, ALogP 3.57, HBA 6, HBD 2, PSA 85.25, QED 0.4
Compound (SMILES): Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1noc2c1CCCCC2
InChIKey: SDNNNNQMCGTKSH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.34, ALogP 5.36, HBA 5, HBD 1, PSA 72.95, QED 0.56
Compound (SMILES): COc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC
InChIKey: VZNSPWYRQDREDG-VOTSOKGWSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 468.51, ALogP 2.61, HBA 8, HBD 1, PSA 101.68, QED 0.56
Compound (SMILES): N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccsc1
InChIKey: PQFCHSPTBSKRFY-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 = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.37, ALogP 4.12, HBA 4, HBD 1, PSA 59.04, QED 0.74
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)CCCC2
InChIKey: NGGKYNMLXLWSAB-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 337.46, ALogP 5.12, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Cc1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: FGOWFHHPAXCALY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.31, ALogP 3.59, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCN(C(=O)Cn2c(-c4ccccc4)noc2=O)C3CCC1
InChIKey: LSQQUPRKNYRRBN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.49, ALogP 3.69, HBA 6, HBD 0, PSA 73.27, QED 0.5
Compound (SMILES): O=C1C(=O)c2ccc(-c3ccccc3)cc2-c2ccccc21
InChIKey: FYCOSPPERUDHQX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.31, ALogP 4.4, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): Cc1ccccc1S(=O)(=O)NNC(=O)C(=O)NNc1ccccn1
InChIKey: CLQFBMFANQZQAW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 349.37, ALogP -0.16, HBA 6, HBD 4, PSA 129.29, QED 0.44
Compound (SMILES): Clc1ccccc1-c1nnn(Cc2ccc(-c3nn[nH]n3)cc2)n1
InChIKey: HJVQLJPODTUYIA-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 338.76, ALogP 2.22, HBA 7, HBD 1, PSA 98.06, QED 0.61
Compound (SMILES): CC1CCCC(NC(=O)NC(=O)CCl)C1C
InChIKey: HMBFDDSLYMRBIX-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 = 12447 nM (pChEMBL 4.909999847412109)
Descriptors: MW 246.74, ALogP 1.88, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1cccc(Cl)c1)c1ccco1
InChIKey: TURNBONUJURNIW-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.77, ALogP 3.51, HBA 6, HBD 1, PSA 96.53, QED 0.69
Compound (SMILES): CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O
InChIKey: JHPMBWLTCFAJSC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.45, ALogP 3.26, HBA 7, HBD 0, PSA 80.06, QED 0.57
Compound (SMILES): COc1ccc(CCn2c(C)cc(C(=O)CCl)c2C)cc1OC
InChIKey: GTRXJYISJOBLEB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.83, ALogP 3.79, HBA 4, HBD 0, PSA 40.46, QED 0.57
Compound (SMILES): Fc1cc(Br)ccc1N=C(S)Nc1ccccc1
InChIKey: VDTDFVAFDHZFAK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.21, ALogP 4.62, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): Cn1nnnc1SCc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: MIKIAXCDUOKMNF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 2.21, HBA 8, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(S)=Nc2cccc(C)c2C)c1
InChIKey: MRMAQTSHZVYQJX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.59, ALogP 4.37, HBA 4, HBD 2, PSA 71, QED 0.4
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)o1
InChIKey: HQUNLQKPFPVEDE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 2.37, HBA 5, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl
InChIKey: VYDSCGWHMUQLHO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 479.36, ALogP 5.67, HBA 3, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1Cc1ccco1
InChIKey: GGMBCNYHBKCXJL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.23, ALogP 4.58, HBA 3, HBD 1, PSA 55.37, QED 0.69
Compound (SMILES): Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1
InChIKey: OOVORNBVKDFKNI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.35, ALogP 4.4, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): N#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1cccs1
InChIKey: LDZFLUKAAFJUEB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.49, ALogP 3.33, HBA 7, HBD 0, PSA 86.95, QED 0.69
Compound (SMILES): O=[N+]([O-])c1c(NCCCO)cc(Sc2ccc(Cl)cc2)c2nonc12
InChIKey: XPOHYVXNSPVQGV-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 380.81, ALogP 3.73, HBA 8, HBD 2, PSA 114.32, QED 0.36
Compound (SMILES): Cc1ccc(N/C(C(Cl)=C(Cl)Cl)=C(/Cl)[N+](=O)[O-])c(C)c1
InChIKey: JZXQLIQLYJIWQV-BENRWUELSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.04, ALogP 5.29, HBA 3, HBD 1, PSA 55.17, QED 0.35
Compound (SMILES): Cc1cccc(N2CCN(c3nc4ccc(Cl)cc4n4cnnc34)CC2)c1C
InChIKey: KQCZGMHIAXXKLN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.89, ALogP 3.87, HBA 6, HBD 0, PSA 49.56, QED 0.52
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1cccs1
InChIKey: IYCVBWNUEBLGCY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.48, ALogP 4.35, HBA 8, HBD 1, PSA 94.84, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIKey: HHDBLIDNWXQHFD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.63, ALogP 5.18, HBA 5, HBD 2, PSA 88.16, QED 0.4
Compound (SMILES): COc1ccc(CN2C(=O)CC(=O)NC2=O)cc1
InChIKey: LKCYCJUPVHLNTE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 248.24, ALogP 0.66, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccccc1Cl
InChIKey: FEJNCHNTNHUAMS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.81, ALogP 4.52, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CCOc1ccccc1Nc1nc(-c2sc(NC(=O)c3cccc(Cl)c3)nc2C)cs1
InChIKey: JZRSZAHOVPRLMU-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 471.01, ALogP 6.62, HBA 7, HBD 2, PSA 76.14, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)C(=O)Nc1ccccn1
InChIKey: QIIUXNWXFMRHBQ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 241.25, ALogP 1.66, HBA 3, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): O=C1C(C2=C(O)c3ccccc3C2=O)=Nc2ccccc21
InChIKey: BAKONHLLIOUFIF-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 275.26, ALogP 3.12, HBA 4, HBD 1, PSA 66.73, QED 0.87
Compound (SMILES): CCNc1nc(SCCOc2ccccc2)nc(N(C)C)n1
InChIKey: HFEKSIAWANDSHK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.43, ALogP 2.54, HBA 7, HBD 1, PSA 63.17, QED 0.59
Compound (SMILES): CC1(C)NC(=O)N(CCCOc2ccc(Br)cc2Cl)C1=O
InChIKey: NGRRLZGYFLUGGO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.65, ALogP 3.2, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=NNC(=O)c2cccc(Cl)c2)c2ccccc2)cc1
InChIKey: IBYINTBMUVMGFX-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 427.91, ALogP 3.72, HBA 4, HBD 2, PSA 87.63, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: SXDGAJUEDNLWGZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.59, ALogP 3.64, HBA 7, HBD 1, PSA 93.01, QED 0.47
Compound (SMILES): Cc1cc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c(C)s1
InChIKey: FNOSXZJZNIQDAP-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 426.59, ALogP 2.92, HBA 6, HBD 0, PSA 74.76, QED 0.67
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: GWSLTGYFILICHT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.73, ALogP 4.24, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): CN(c1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O
InChIKey: NSSNPNYZUXQMIP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 542.47, ALogP 4.22, HBA 5, HBD 1, PSA 103.86, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1)N1N=C(c2cccs2)CC1c1ccc(Br)cc1
InChIKey: GEZHSFWIKDVYFO-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 447.38, ALogP 5.05, HBA 4, HBD 0, PSA 49.74, QED 0.56
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)c1nc2ccccc2s1
InChIKey: XNGAARZXLQBGOX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.83, ALogP 4.74, HBA 3, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): O=C(NCCCN1CCCCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1
InChIKey: ZDIMPGUUXPFYAK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 436.55, ALogP 3.53, HBA 5, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccccn1
InChIKey: MGPNTFRQKRCCIK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.28, ALogP 2.11, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): O=c1oc(-c2ccc(Br)o2)nc2ccccc12
InChIKey: KLVPWMXJWCYAKX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.09, ALogP 3.21, HBA 4, HBD 0, PSA 56.24, QED 0.69
Compound (SMILES): CCCOc1ccc(OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIKey: SNWIVYQZDZSIRQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.4, ALogP 3.88, HBA 4, HBD 1, PSA 68.39, QED 0.75
Compound (SMILES): COc1ccc(O)c(C(=O)/C=C/c2cc3ccccc3o2)c1
InChIKey: NBKUUVAJLSZOMN-VQHVLOKHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.31, ALogP 4.04, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): Cc1cccc(NC(=S)/N=C(\N)Nc2nc(C)c3ccccc3n2)c1
InChIKey: SNVZRLGLGQEUGW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.45, ALogP 3.37, HBA 3, HBD 3, PSA 88.22, QED 0.37
Compound (SMILES): Clc1ccc2nc(-c3ccc4c(c3)OCO4)cn2c1
InChIKey: AWNGFBUYGOWSNY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.69, ALogP 3.38, HBA 4, HBD 0, PSA 35.76, QED 0.68
Compound (SMILES): O=C(Cc1c(O)nc2ccccc2c1O)NC1CCCCCC1
InChIKey: UQNXTPUAHMYDES-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 314.39, ALogP 3.03, HBA 4, HBD 3, PSA 82.45, QED 0.76
Compound (SMILES): Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3ccco3)nn12
InChIKey: UNGNFUOTDLNQJQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.36, ALogP 3.23, HBA 5, HBD 1, PSA 72.43, QED 0.62
Compound (SMILES): Brc1c(CSc2nc3ccccc3s2)nc2ncccn12
InChIKey: FTRJWJWFHCFMSL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.29, ALogP 4.39, HBA 6, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)Nc3ccccc3)cc2)cc1
InChIKey: TVTHJBRBTYULRM-NHFJDJAPSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 512.59, ALogP 5.17, HBA 5, HBD 2, PSA 101.57, QED 0.25
Compound (SMILES): CCOC(=O)c1sc(NC(=O)/C=C/c2ccccc2)nc1C
InChIKey: PUFZZKLHPYHZSA-MDZDMXLPSA-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 316.38, ALogP 3.28, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): Cn1c(CCc2nc3ccccc3[nH]2)nnc1SCC#N
InChIKey: FEHWORQCIIAXDF-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 298.38, ALogP 2.09, HBA 6, HBD 1, PSA 83.18, QED 0.73
Compound (SMILES): N=C(Cc1cccs1)NOC(=O)COc1ccc(Br)cc1Cl
InChIKey: CXOYNJBPBLETAR-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 403.69, ALogP 3.81, HBA 5, HBD 2, PSA 71.41, QED 0.45
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1
InChIKey: HCQQZEQULYWCSL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.55, ALogP 3.56, HBA 8, HBD 1, PSA 89.19, QED 0.49
Compound (SMILES): COc1ccc(-c2nc3cccc(C)n3c2NCC2CCCO2)cc1O.Cl
InChIKey: SFHWESSXBKBSFJ-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 353.42, ALogP 3.61, HBA 6, HBD 2, PSA 68.02, QED 0.73
Compound (SMILES): COc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)Nc1ccccc1
InChIKey: RDFQXDZPODWWGJ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.46, ALogP 3.12, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): COc1cccc(C(=O)Nc2ncc3c(n2)CC(c2ccc(OC)cc2OC)CC3=O)c1
InChIKey: IYJNIFOADGLUTK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.46, ALogP 3.67, HBA 7, HBD 1, PSA 99.64, QED 0.63