lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: LKVRUAHOVWEHOG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 421.57, ALogP 4.23, HBA 5, HBD 0, PSA 45.67, QED 0.63
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1
InChIKey: CDDOXDZCALGTNA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.47, ALogP 3.93, HBA 6, HBD 0, PSA 65.53, QED 0.64
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccc2c(c1)OCO2
InChIKey: RQUKVQUZBNLRMN-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 425.51, ALogP 3.66, HBA 6, HBD 2, PSA 85.35, QED 0.42
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)n1nnc2ccccc21
InChIKey: XWEWIQCAIBLPHV-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7847 nM (pChEMBL 5.110000133514404)
Descriptors: MW 304.31, ALogP 3.08, HBA 6, HBD 0, PSA 73.81, QED 0.57
Compound (SMILES): CCc1nnc(NC(=O)CSc2ccc(-c3nc4ccccc4[nH]3)cn2)s1
InChIKey: XNFITKQJNDDRLR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.5, ALogP 3.77, HBA 7, HBD 2, PSA 96.45, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccc(C(C)=O)cc3)c(N)c2c1-c1ccc(OC)cc1
InChIKey: RPTNUXIJGQRVEJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 503.58, ALogP 5.49, HBA 8, HBD 2, PSA 120.61, QED 0.25
Compound (SMILES): SC1=NC2=C(CCCC2=C2SCCS2)C(c2ccccc2)N1
InChIKey: FESZHHIGUGMBHK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the Lymphoid Phosphatase (PTPN22) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 346.55, ALogP 4.75, HBA 4, HBD 2, PSA 24.39, QED 0.72
Compound (SMILES): O=C(/C=C/c1cccs1)NC(=S)NNC(=O)Cc1cccs1
InChIKey: ODILODLODUIYTH-AATRIKPKSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 351.48, ALogP 2.09, HBA 5, HBD 3, PSA 70.23, QED 0.45
Compound (SMILES): Cc1cccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)c1
InChIKey: GCFOLTWMIPJWCC-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7120 nM (pChEMBL 5.1479997634887695)
Descriptors: MW 362.48, ALogP 3.74, HBA 5, HBD 1, PSA 50.28, QED 0.68
Compound (SMILES): N#C/C(=C\c1ccc(OC(=O)c2ccc(Cl)s2)cc1)c1nc2ccccc2[nH]1
InChIKey: NAQCFFOUPGNTRC-SDNWHVSQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 405.87, ALogP 5.56, HBA 5, HBD 1, PSA 78.77, QED 0.27
Compound (SMILES): COc1ccccc1N1C(=O)S/C(=C\c2cc(C)n(C)c2C)C1=O
InChIKey: SYEQIEUUQBIVSS-YBEGLDIGSA-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 342.42, ALogP 3.89, HBA 5, HBD 0, PSA 51.54, QED 0.79
Compound (SMILES): CSc1nc(-c2ccco2)cc(-c2ccccc2)c1C#N
InChIKey: CTNAYVPMEUIVMZ-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 292.36, ALogP 4.6, HBA 4, HBD 0, PSA 49.82, QED 0.66
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)nc1n2CCSC1
InChIKey: ZZJQNTMCJCOLIZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 339.42, ALogP 3.54, HBA 5, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(C(CO)CO)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: QHERDWIYONWBOM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 564.39, ALogP 1.64, HBA 10, HBD 2, PSA 139.67, QED 0.34
Compound (SMILES): Cc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)cc1
InChIKey: AFIGTSAWIUKCJI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 422.55, ALogP 3.94, HBA 6, HBD 0, PSA 62.47, QED 0.6
Compound (SMILES): Cc1cc(C(=O)COc2ncnc3sccc23)c(C)n1C
InChIKey: GHBQCYVTZLPYJS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.37, ALogP 2.91, HBA 6, HBD 0, PSA 57.01, QED 0.7
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cccs1
InChIKey: WEFYRXKTLVGOFU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.28, ALogP 2.73, HBA 4, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)cnc1NCc1cc2c(cc1[N+](=O)[O-])OCO2.O=C(O)C(=O)O
InChIKey: ZZVBDRJECOJPDC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.8, ALogP 3.99, HBA 7, HBD 1, PSA 91.45, QED 0.53
Compound (SMILES): Cn1sc(=O)c2cc(S(=O)(=O)NC3CC3)ccc21
InChIKey: QFTYONXEHAAWFH-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  57260 nM (pChEMBL 4.242000102996826)
Descriptors: MW 284.36, ALogP 1.04, HBA 5, HBD 1, PSA 68.17, QED 0.92
Compound (SMILES): Cc1c(C(=O)Nc2ccncc2)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: TWJYFYDSBMWQJO-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 352.39, ALogP 4.16, HBA 5, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]43C)[C@H]1CC[C@@H]2c1cc(C(F)(F)F)[nH]n1
InChIKey: VDGOOKRFIJJCSX-JGMYJUFCSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.52, ALogP 5.92, HBA 2, HBD 2, PSA 48.91, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCS2(=O)=O)cc1
InChIKey: JVNAUJPDGUYHKO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 391.47, ALogP 2.15, HBA 5, HBD 1, PSA 97.38, QED 0.86
Compound (SMILES): Cc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1CC(F)(F)F
InChIKey: KNNBDLXNEJNNSQ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 382.17, ALogP 3.41, HBA 5, HBD 0, PSA 56.89, QED 0.76
Compound (SMILES): CN(C)Cc1ccccc1-c1nc(NC2CC2)c2ccccc2n1
InChIKey: ASMXBXJBLMMZPP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.42, ALogP 3.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): COc1cc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc(OC)c1OC
InChIKey: DTVHIFQMJDOHJN-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 345.35, ALogP 2.7, HBA 7, HBD 0, PSA 83.42, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)ccc1NC(=O)c1ccco1
InChIKey: OPFHKZVTGNQIPZ-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 355.31, ALogP 3.59, HBA 6, HBD 2, PSA 127.62, QED 0.53
Compound (SMILES): CC1(C)[N+]([O-])=c2ccc([N+](=O)[O-])cc2=[N+]1[O-].NO
InChIKey: HUDAANOLZQAPKV-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  6550 nM (pChEMBL 5.184000015258789)
Descriptors: MW 256.22
Compound (SMILES): CC(C)C(=O)NC(c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: OBRFLLNCMPSLCI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.39, ALogP 3.71, HBA 5, HBD 2, PSA 105.36, QED 0.53
Compound (SMILES): CCOc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccs4)C3)sc2c1
InChIKey: GLPDOQVKPDWMTJ-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 451.6, ALogP 3.8, HBA 7, HBD 1, PSA 88.6, QED 0.62
Compound (SMILES): COC(=O)c1cc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc(C(=O)OC)c1
InChIKey: OUZAMIUVWNIIQH-GQCTYLIASA-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 383.36, ALogP 2.64, HBA 7, HBD 1, PSA 100.16, QED 0.63
Compound (SMILES): O=[N+]([O-])/C=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: MBJQESWKYNPHIO-MDZDMXLPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.3, ALogP 4.08, HBA 3, HBD 0, PSA 48.07, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIKey: VDBHGVMULPMSSJ-IBGZPJMESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1090 nM (pChEMBL 5.9629998207092285)
Descriptors: MW 529.64, ALogP 4.11, HBA 7, HBD 4, PSA 151.51, QED 0.27
Compound (SMILES): Clc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c(Cl)c1
InChIKey: QEUPBOMAOJHTEO-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  802.23 nM (pChEMBL 6.0960001945495605)
Descriptors: MW 377.26, ALogP 5.21, HBA 5, HBD 1, PSA 67.6, QED 0.49
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccccc2F)N3)cc1
InChIKey: CTTOGPAAVKCXEG-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 464.52, ALogP 5.15, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)o1
InChIKey: JVCBUBRSGJOIKD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.97, ALogP 3.88, HBA 6, HBD 0, PSA 80.06, QED 0.54
Compound (SMILES): COCCn1c(=S)[nH]c2ccc(N(C)C)cc2c1=O
InChIKey: ABSIXFLNAQPVMG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.37, ALogP 1.77, HBA 5, HBD 1, PSA 50.26, QED 0.87
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2c1cc(C#N)c1nc3ccccc3n12
InChIKey: HSPWJGKNKKDNIP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.35, ALogP 4.15, HBA 5, HBD 0, PSA 58.91, QED 0.46
Compound (SMILES): COc1ccc(Oc2ncc3nc(C)c(=O)n(Cc4ccc(F)cc4)c3n2)cc1
InChIKey: GIKVRACFYYTPEW-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 392.39, ALogP 3.48, HBA 7, HBD 0, PSA 79.13, QED 0.52
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)cc1
InChIKey: RILWCXUGLLWATH-FYJGNVAPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.58, ALogP 4.88, HBA 6, HBD 1, PSA 95.2, QED 0.42
Compound (SMILES): COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C1CC(=O)N(Cc2ccco2)C1
InChIKey: DMANTVHHICZKIV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.44, ALogP 1.59, HBA 10, HBD 1, PSA 138.37, QED 0.51
Compound (SMILES): N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIKey: RZSLKGYJTJOJGE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.45, ALogP 2.7, HBA 7, HBD 2, PSA 105.39, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1NS(=O)(=O)c1cccs1
InChIKey: VTQJCLGKBUKQCU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.35, ALogP 5.5, HBA 4, HBD 3, PSA 87.3, QED 0.49
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1
InChIKey: ZBCZVYPNVVAGAO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.46, ALogP 3.41, HBA 5, HBD 2, PSA 97.64, QED 0.6
Compound (SMILES): Cc1oc2c(cc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)c3ccccc32)c1C(=O)OC(C)C
InChIKey: UGMUHULEEQJZOG-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  63200 nM (pChEMBL 4.198999881744385)
Descriptors: MW 514.56, ALogP 5.98, HBA 6, HBD 2, PSA 114.71, QED 0.28
Compound (SMILES): OC(C#Cc1ccccn1)c1cccs1
InChIKey: GHWRCWIUDGUIKF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 215.28, ALogP 2.23, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): CC(C(=O)Nc1ccc(O)c(C(=O)O)c1)N1C(=O)/C(=C/c2ccco2)SC1=S
InChIKey: RPKPCZUDZKOHDP-ZSOIEALJSA-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 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 418.45, ALogP 2.91, HBA 7, HBD 3, PSA 120.08, QED 0.39
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1
InChIKey: QBDAEJRHUCSSPR-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.41, ALogP 5.99, HBA 4, HBD 1, PSA 37.81, QED 0.47
Compound (SMILES): CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@@H](O)Cc3cc4c(cc3[C@@H]21)OCO4.O
InChIKey: GDQZNUMWHOMFLJ-XSSYPTAWSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.37, ALogP 2.33, HBA 6, HBD 1, PSA 60.39, QED 0.78
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccc(Br)cc1
InChIKey: KZPCHVZEVQYJAW-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 354.23, ALogP 3.48, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/C=C/N(C)C
InChIKey: DRFYKMQMGSHPPW-XYNPZBRDSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 281.36, ALogP 2.97, HBA 3, HBD 0, PSA 35.91, QED 0.63
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)N(c2ccccc2)C(S)=NC1c1cccc(C(F)(F)F)c1
InChIKey: XVTDBYUFUDSVFK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.54, ALogP 6.47, HBA 4, HBD 2, PSA 53.93, QED 0.4
Compound (SMILES): COc1ccc2cc(C#N)c(N3CCN(Cc4nnnn4CCC(C)C)CC3)nc2c1
InChIKey: IEGMTTKVVMLJFA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.52, ALogP 2.47, HBA 9, HBD 0, PSA 95.99, QED 0.58
Compound (SMILES): CC(C)c1cccc2nc3c(c([Si](C)(C)C(C)(C)C)c12)Cn1c-3cccc1=O
InChIKey: MJKHLZFTJSQVKA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.6
Compound (SMILES): COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: XTEUFGPEIZSQEC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.49, ALogP 3.79, HBA 9, HBD 0, PSA 93.29, QED 0.37
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1ccccc1
InChIKey: NMDRMVHJCSDRFA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.49, ALogP 2.22, HBA 7, HBD 2, PSA 98.3, QED 0.52
Compound (SMILES): CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1
InChIKey: NGQONNCZPOHEFT-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7988 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.32, ALogP 2.92, HBA 4, HBD 0, PSA 45.56, QED 0.83
Compound (SMILES): COCC1C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]4(C)[C@H]3C2=C(CN4C(=O)OC(C)(C)C)[C@H](C)C1COC
InChIKey: DUKJYOYRVFEOOI-MZKYGMSNSA-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 627.72, ALogP 6.84, HBA 6, HBD 0, PSA 66.46, QED 0.24
Compound (SMILES): CCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: APMCAQLPSJAQQC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.43, ALogP 3.32, HBA 6, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCCC2C)c1C
InChIKey: NGHZYYOSKFCOBC-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 360.5, ALogP 5.13, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Cc1csc(NC(=O)CSc2nsc(SCC(=O)Nc3nc(C)cs3)c2C#N)n1
InChIKey: LHPLNHDJOIBQPV-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 482.66, ALogP 4.01, HBA 11, HBD 2, PSA 120.66, QED 0.46
Compound (SMILES): Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccco1
InChIKey: CYWCPVXKHNAXDK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.45, ALogP 3.64, HBA 7, HBD 1, PSA 104.01, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3nccnc3c2)cc1
InChIKey: YSVDSHLYEYRMLP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 263.3, ALogP 3.19, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)cc1
InChIKey: PDNWQTIPSVDUJE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.58, ALogP 3.84, HBA 6, HBD 0, PSA 80.06, QED 0.55
Compound (SMILES): C=CCNc1oc(-c2ccc(OCC)cc2)nc1C#N
InChIKey: DHGVJYGRQZJFCK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.3, ALogP 3.21, HBA 5, HBD 1, PSA 71.08, QED 0.82
Compound (SMILES): CN(CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O)c1ccccc1
InChIKey: IDCOZSAKOWGIBC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.57, ALogP 2.05, HBA 6, HBD 1, PSA 91.72, QED 0.52
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)c3cccnc3)cc21
InChIKey: KHWYKLGSCKHCET-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 294.35, ALogP 3.91, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): O=C1Nc2ccc(F)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3Cl)nc1O2
InChIKey: FWARKQAKPIPKQZ-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.94, ALogP 5.23, HBA 7, HBD 2, PSA 89.03, QED 0.38
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ncccn2)c(O)c2ccccc21
InChIKey: ZUFMARVSGCUMJI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast using a Caspase-1-ASC counter screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 296.29, ALogP 1.29, HBA 6, HBD 2, PSA 97.11, QED 0.74
Compound (SMILES): COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C#N)cc2c1
InChIKey: CBVFDFXPWIUTDX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 482.59, ALogP 3.63, HBA 7, HBD 1, PSA 112.39, QED 0.51
Compound (SMILES): Cn1ccnc1C(O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: NBNYVFRYCHQSQM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.45, ALogP 3.8, HBA 4, HBD 2, PSA 58.28, QED 0.89
Compound (SMILES): Cc1ccc2nc(-c3cccnc3)oc2c1
InChIKey: LFHFGUIMPHNCDL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 210.24, ALogP 3.2, HBA 3, HBD 0, PSA 38.92, QED 0.62
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: OSZBSJXLNJYIRY-BOPFTXTBSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 12310 nM (pChEMBL 4.909999847412109)
Descriptors: MW 442.52, ALogP 3.71, HBA 6, HBD 3, PSA 106.94, QED 0.44
Compound (SMILES): c1ccc(CSCCc2ccncc2)cc1
InChIKey: PNKGCTZQQQGNKN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 229.35, ALogP 3.56, HBA 2, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C(=O)[C@H](O)[C@@H](c1ccc(OC)c(Br)c1)O2
InChIKey: LSFAWTODWZZGOF-DLBZAZTESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 12132 nM (pChEMBL 4.920000076293945)
Descriptors: MW 379.21, ALogP 3.14, HBA 5, HBD 1, PSA 64.99, QED 0.89
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)N3CN(c4cccc(Cl)c4)CSC3=C2C#N)c1
InChIKey: FTJIXFYFNGABAO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.94, ALogP 4.58, HBA 6, HBD 0, PSA 65.8, QED 0.69
Compound (SMILES): CCC(SC1=Nc2ccccc2C2=NC(CC(C)C)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: OMTOMSQRXTWOTC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.57, ALogP 4.57, HBA 7, HBD 1, PSA 92.59, QED 0.66
Compound (SMILES): O=C1N=C(c2ccccc2)C(c2ccccc2)N1
InChIKey: UXKWMBYYIUTXCY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 236.27, ALogP 2.94, HBA 1, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): Cc1cc(C(C)c2ccccc2)c(O)c(CN2CCOCC2)c1C
InChIKey: DHODRICJAWWBRG-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 325.45, ALogP 3.99, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): c1ccc(Cn2c(CNc3nc4ccccc4n3CCN3CCCCC3)nc3ccccc32)cc1
InChIKey: MMOBBISAVIKZPP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64583 nM (pChEMBL 4.190000057220459)
Descriptors: MW 464.62, ALogP 5.53, HBA 6, HBD 1, PSA 50.91, QED 0.33
Compound (SMILES): CC(=O)c1ccc(Nc2ncnc3c2oc2ccccc23)cc1
InChIKey: PBTVTHDWIQBZEY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.32, ALogP 4.32, HBA 5, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): O=C(CSc1nnc(O)n1C1CC1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: APYSVDOWPPVAAO-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 416.89, ALogP 4.5, HBA 7, HBD 2, PSA 89.27, QED 0.55
Compound (SMILES): Cc1cc(C)cc(NC(S)=Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: LSLBZAFVKUEBJS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 325.26, ALogP 5.64, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): CNc1nnc(-c2cc3ccccc3oc2=O)s1
InChIKey: DZTWMCBALPGOQO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 259.29, ALogP 2.35, HBA 6, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): Cc1ccsc1/C=C1/C(=O)NN(c2ccccc2)C1=O
InChIKey: BXTPTKSTDRONEX-XFXZXTDPSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.34, ALogP 2.52, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): COc1ccc(-c2noc(N(C)CC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: WDMWJMVFRAYASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.36, ALogP 3.84, HBA 6, HBD 1, PSA 80.49, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cccc(F)c2)cc1
InChIKey: AOUHEBALMWXJRC-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 395.46, ALogP 3.83, HBA 4, HBD 1, PSA 75.76, QED 0.73
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccsc1
InChIKey: SMNKTCOQJWBYKJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.47, ALogP 3.47, HBA 7, HBD 0, PSA 65.07, QED 0.69
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: RTUWROWVOGOGQV-LOSJGSFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 477.47, ALogP 4.04, HBA 8, HBD 1, PSA 101.55, QED 0.57
Compound (SMILES): Cn1c(NC(=O)c2cccc(Cn3cc(Cl)cn3)c2)nc2ccccc21
InChIKey: LZXXSXRXHPFAMP-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 365.82, ALogP 3.72, HBA 5, HBD 1, PSA 64.74, QED 0.6
Compound (SMILES): Cc1cc2nc3s/c(=C/c4ccc(-c5ccccc5C(=O)O)o4)c(=O)n3c2cc1C
InChIKey: UYYLCRHWINADHX-RGVLZGJSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 416.46, ALogP 4.03, HBA 6, HBD 1, PSA 84.81, QED 0.48
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1
InChIKey: DLLPLPZPRXRETP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.38, ALogP 4.85, HBA 3, HBD 1, PSA 55.13, QED 0.75