lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCN(Cc2c(C(=O)N/N=C/c3cccc(C(F)(F)F)c3)nnn2-c2nonc2N)CC1
InChIKey: HVOJOTIIGPBCGW-KIBLKLHPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.45, ALogP 2.25, HBA 10, HBD 2, PSA 140.35, QED 0.41
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)Cc1ccccc1
InChIKey: MMBAIZNBRYAFFR-GZTJUZNOSA-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 313.31, ALogP 2.3, HBA 5, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): COC(=O)/C=C1/SC(N/N=C/c2ccco2)=NC1=O
InChIKey: YFOZUDKKWUICEN-TUXZCDOTSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.28, ALogP 0.89, HBA 7, HBD 1, PSA 93.26, QED 0.38
Compound (SMILES): CCOC(=O)c1csc(N/N=C2\CCc3ccccc32)n1
InChIKey: PUGSHYGBHGKMOM-SFQUDFHCSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.37, ALogP 3.08, HBA 6, HBD 1, PSA 63.58, QED 0.7
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)N/N=C/c1c(O)c(C(=O)O)cc3ccccc13)n2C
InChIKey: GBLPGGPIXKBWGV-WYMPLXKRSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 417.42, ALogP 3.51, HBA 6, HBD 3, PSA 113.15, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccncc3)s2)cc1
InChIKey: RYXLFJMHGWAQNL-RGVLZGJSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.43, ALogP 2.19, HBA 7, HBD 2, PSA 109.23, QED 0.5
Compound (SMILES): C/C(=N\OC(=O)c1c(-c2ccccc2Cl)noc1C)c1ccncc1
InChIKey: DYXGYUKHSBMBCB-SRZZPIQSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 355.78, ALogP 4.28, HBA 6, HBD 0, PSA 77.58, QED 0.4
Compound (SMILES): Cc1ccc(NC(C)C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: SUUKDEZBHAPZQV-CXUHLZMHSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.39, ALogP 2.92, HBA 6, HBD 2, PSA 96.63, QED 0.48
Compound (SMILES): O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: IDKSSGRHNCZDIO-ZVBGSRNCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.4, ALogP 3.62, HBA 8, HBD 1, PSA 110.62, QED 0.32
Compound (SMILES): COc1cc(/C=N/N2CCCCC2)cc(OC)c1O.O=P(O)(O)O
InChIKey: SETUOUYTZCEWCY-GYVLLFFHSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 264.32, ALogP 2.23, HBA 5, HBD 1, PSA 54.29, QED 0.85
Compound (SMILES): COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1O
InChIKey: SCNOYLZGBZEXSS-RQZCQDPDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.28, ALogP 2.03, HBA 5, HBD 1, PSA 79.2, QED 0.69
Compound (SMILES): CCc1ccc(-c2cc(C(=O)N/N=C/c3ccccn3)[nH]n2)cc1
InChIKey: KSTBYPZYRDPHJC-UDWIEESQSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.37, ALogP 2.8, HBA 4, HBD 2, PSA 83.03, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CC2S/C(=N/c3nccs3)N(C)C2=O)cc1C
InChIKey: SLRDROFFKXSEMT-LVZFUZTISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.49, ALogP 3.35, HBA 6, HBD 1, PSA 74.66, QED 0.89
Compound (SMILES): Cc1cc(C(=O)N/N=C2\CC(=O)c3ccccc32)c(C)n1-c1ccccc1
InChIKey: PHMCEQREYZXUHQ-BSYVCWPDSA-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 357.41, ALogP 3.81, HBA 4, HBD 1, PSA 63.46, QED 0.72
Compound (SMILES): O=C(N/N=C\c1ccc(Cl)cc1Cl)c1sccc1-n1cccc1
InChIKey: BTPVJABAPNMTRA-GRSHGNNSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.26, ALogP 4.61, HBA 4, HBD 1, PSA 46.39, QED 0.53
Compound (SMILES): Fc1cccc(Cl)c1/C=N/Nc1c(Cl)cncc1Cl
InChIKey: RICBSTFZGAJTFJ-JJPRUIFNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.57, ALogP 4.63, HBA 3, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N/NC(=O)COc2cccc(C)c2)C1
InChIKey: GDRBYLYGDWJMBB-CZIZESTLSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.41, ALogP 3.78, HBA 3, HBD 1, PSA 50.69, QED 0.66
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(Cc4ccc(C(=O)N5CCCC5)cc4)c(=S)[nH]c3c2c1
InChIKey: NYANMUZXSGPFDB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.52, ALogP 3.83, HBA 5, HBD 2, PSA 83.12, QED 0.48
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1/C=N/c1ccccc1O
InChIKey: CXEXFLXKRWKTLR-UDWIEESQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.35, ALogP 4.05, HBA 4, HBD 2, PSA 69.89, QED 0.84
Compound (SMILES): O=C(N/N=C/c1ccc2nccnc2c1)c1ccncc1
InChIKey: KJZNIEQYRQSOHT-VXLYETTFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.29, ALogP 1.79, HBA 5, HBD 1, PSA 80.13, QED 0.58
Compound (SMILES): C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1ccncc1
InChIKey: YCFNFZUQOGCULG-AWQFTUOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  11964 nM (pChEMBL 4.921999931335449)
Descriptors: MW 313.71, ALogP 4.59, HBA 3, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): CCCOc1ccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c(O)c1
InChIKey: OYQUEZDYUXWBTP-WOJGMQOQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.42, ALogP 3.41, HBA 6, HBD 3, PSA 109.02, QED 0.29
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2cccc(N3CCCC3=O)c2)cc1
InChIKey: QDXIUTPUJOXZGN-KGENOOAVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.42, ALogP 2.64, HBA 4, HBD 1, PSA 65.01, QED 0.67
Compound (SMILES): Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3O)cc2)c1
InChIKey: NALOZXITYHHTEU-OEAKJJBVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.4, ALogP 3.68, HBA 5, HBD 2, PSA 87.99, QED 0.31
Compound (SMILES): C/C(=N/Nc1ccc(Cl)cc1)c1cnnc(-c2ccccc2)n1
InChIKey: FQQIOGMAYPQNSK-MTJSOVHGSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.79, ALogP 4.03, HBA 5, HBD 1, PSA 63.06, QED 0.58
Compound (SMILES): COc1ccc(CC/N=C(\C)C2=C(O)OC(c3ccccc3)C2=O)cc1OC
InChIKey: BUAZKWABYOLJPD-OEAKJJBVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.43, ALogP 3.82, HBA 6, HBD 1, PSA 77.35, QED 0.74
Compound (SMILES): Cc1ccc(/C=N/NC(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: WTBXQDHJOKEQBV-GZIVZEMBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.78, ALogP 3.75, HBA 4, HBD 2, PSA 69.62, QED 0.62
Compound (SMILES): C/C(=N\NC1=NC(=O)C(C)S1)c1ccco1
InChIKey: VBKRPEKXSJGGLY-WUXMJOGZSA-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 237.28, ALogP 1.61, HBA 5, HBD 1, PSA 66.96, QED 0.63
Compound (SMILES): CC/C(C)=N/NC(=S)NCc1ccco1
InChIKey: DKTQQXAXEJZYPN-XYOKQWHBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.32, ALogP 2.03, HBA 3, HBD 2, PSA 49.56, QED 0.47
Compound (SMILES): C/C(=N\N=C(N)N)c1ccc(Cl)c(Cl)c1.CC(=O)O
InChIKey: PYJMKVOVDGUDMH-OCSIRBNJSA-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  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 245.11, ALogP 1.99, HBA 2, HBD 2, PSA 76.76, QED 0.47
Compound (SMILES): COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)c2ccc(N)cc2)cc1OC
InChIKey: ODWYBWDKGXAXGL-ZVHZXABRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.46, ALogP 2.14, HBA 6, HBD 3, PSA 115.04, QED 0.34
Compound (SMILES): CN(C)/C=N/c1[nH]cc2c3ccccc3nc-2c1C#N
InChIKey: NKDOZWDRPSMVGN-GIJQJNRQSA-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 263.3, ALogP 2.76, HBA 3, HBD 1, PSA 68.07, QED 0.57
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N/N=C/c2ccc3c(c2)OCO3)c1
InChIKey: JODMAFBLAIXYKS-AWQFTUOYSA-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 355.35, ALogP 1.3, HBA 6, HBD 2, PSA 98.25, QED 0.6
Compound (SMILES): Cc1cc(C)c(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)c(C)c1
InChIKey: JBYVTEFUHVPMDR-KIBLKLHPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.46, ALogP 2.64, HBA 10, HBD 2, PSA 146.34, QED 0.31
Compound (SMILES): COc1ccc(CCC(=O)N2CCCS/C2=N\c2ccc(C(C)=O)cc2)cc1
InChIKey: IIQOSWIULIMIIJ-FCQUAONHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.51, ALogP 4.48, HBA 5, HBD 0, PSA 58.97, QED 0.68
Compound (SMILES): COCc1cc(C)n(CC(=O)N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)c(=O)c1C#N
InChIKey: DABYXMOPEQALDL-NSKAYECMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.88, ALogP 2.94, HBA 8, HBD 2, PSA 146.92, QED 0.37
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)C(=O)Nc1ccccc1OC(F)(F)C(F)F
InChIKey: CFIIRPWJWYGFOE-LIMNOBDPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.75, ALogP 3.37, HBA 5, HBD 3, PSA 100.02, QED 0.28
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N/NC(=O)c2cccs2)C1
InChIKey: KRBLETPIBLNLFM-DTQAZKPQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 274.39, ALogP 3.77, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): Cc1nc(C)c(C(=O)N/N=C/c2c[nH]c3ccccc23)s1
InChIKey: LTVMIHPNYPCMLQ-CAOOACKPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.37, ALogP 3.01, HBA 4, HBD 2, PSA 70.14, QED 0.58
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N/N=C/c1cccc2cccnc12
InChIKey: DQOCSGNZPMUZQC-SRZZPIQSSA-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 339.78, ALogP 3.42, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)N=C(N/N=C/c3ccco3)S2)cc1
InChIKey: DNLLHOPMMOFRON-VCHYOVAHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.41, ALogP 2.54, HBA 6, HBD 2, PSA 96.06, QED 0.65
Compound (SMILES): C(=C/c1ccccn1)\c1cccnc1
InChIKey: AUXDIUGCNUFQEM-VOTSOKGWSA-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 182.23, ALogP 2.65, HBA 2, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1C
InChIKey: JYEGPGJYEOADKX-LGMDPLHJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 283.33, ALogP 4.05, HBA 4, HBD 1, PSA 67.53, QED 0.52
Compound (SMILES): Cc1ccc(-c2c(C(=O)N/N=C/c3c[nH]c4ccccc34)nnn2-c2nonc2N)cc1
InChIKey: GVICXOLLPABWEB-BHGWPJFGSA-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 427.43, ALogP 2.45, HBA 9, HBD 3, PSA 152.9, QED 0.29
Compound (SMILES): COc1ccc(OCC(=O)N/N=C\c2ccco2)cc1
InChIKey: WBQUSZKOUNJIQJ-DHDCSXOGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.28, ALogP 1.82, HBA 5, HBD 1, PSA 73.06, QED 0.64
Compound (SMILES): O=C(C/C=N\OCc1ccc(Cl)cc1Cl)Nc1ccccc1
InChIKey: CJPMJZUDIRCUIC-OCKHKDLRSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.21, ALogP 4.52, HBA 3, HBD 1, PSA 50.69, QED 0.62
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1ccc(Cl)cc1
InChIKey: HUCLVAVFELXLDO-LICLKQGHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.85, ALogP 4.15, HBA 5, HBD 1, PSA 43.07, QED 0.68
Compound (SMILES): COc1ccc(/C(C)=N/OCC(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1
InChIKey: GMMSBTRWDLEUBP-OFKQFRERSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 445.27, ALogP 4.7, HBA 6, HBD 2, PSA 108.63, QED 0.33
Compound (SMILES): CCCCNC(=S)N(C)/N=C/c1c(F)cccc1F
InChIKey: HRJOTRRWVWANLF-RQZCQDPDSA-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 285.36, ALogP 2.91, HBA 2, HBD 1, PSA 27.63, QED 0.39
Compound (SMILES): CC1C/C(=N\Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC(C)(C)C1
InChIKey: DTBSEVMQCAVQJL-GZTJUZNOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.43, ALogP 2.86, HBA 6, HBD 2, PSA 127.69, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(/C=N/c2cc(C)ccc2C)c(O)c1
InChIKey: XDZQSTONOMEUCL-DEDYPNTBSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 296.41, ALogP 4.61, HBA 3, HBD 1, PSA 35.83, QED 0.82
Compound (SMILES): CCOc1ccc(N/N=C2/C(=O)Nn3c2nc(C)cc3=O)cc1
InChIKey: SFGRDGYJWBYRHV-QGOAFFKASA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.32, ALogP 0.85, HBA 7, HBD 2, PSA 97.61, QED 0.82
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2COc2ccccc2)s1
InChIKey: ALPDIYKVYDGADH-CXUHLZMHSA-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 330.44, ALogP 3.4, HBA 7, HBD 1, PSA 52.3, QED 0.58
Compound (SMILES): Brc1cc(/C=N/n2cnnc2)oc1Br
InChIKey: RCIBPBAYIWCVLA-SWGQDTFXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.94, ALogP 2.28, HBA 5, HBD 0, PSA 56.21, QED 0.8
Compound (SMILES): COc1ccc(OCc2ccc(/C=N\NC(=O)c3sccc3C)o2)cc1
InChIKey: IGBMIUDHJIZTMU-JAIQZWGSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.43, ALogP 4, HBA 6, HBD 1, PSA 73.06, QED 0.5
Compound (SMILES): O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1C(=O)O
InChIKey: CMVVAVFXHZTPTF-ZVHZXABRSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.92, ALogP 3.38, HBA 5, HBD 2, PSA 116.14, QED 0.39
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)s1
InChIKey: WKIUNCSUZSJKEF-REZTVBANSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.34, ALogP 2.7, HBA 4, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2cccc(Br)c2)n(C)c1C
InChIKey: QYNQOTOPUABLRF-ICFOKQHNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.27, ALogP 3.08, HBA 5, HBD 0, PSA 60.66, QED 0.77
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1Cl)N(C)C1CCS(=O)(=O)C1
InChIKey: JFFYBEQHEOZHTD-NBVRZTHBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.86, ALogP 1.75, HBA 6, HBD 1, PSA 88.07, QED 0.37
Compound (SMILES): CCOCc1c(C(=O)OCC(=O)/C(C#N)=C(\C)N)oc2ccccc12
InChIKey: IQRDPODMQOAIQX-ACCUITESSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.35, ALogP 2.45, HBA 7, HBD 1, PSA 115.55, QED 0.47
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=O)CCc1c(C)n[nH]c1C
InChIKey: ANNKNYUIHNXQGF-VXLYETTFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.41, ALogP 2.14, HBA 6, HBD 2, PSA 97.83, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)N/N=C\C=C\c2ccc(Br)cc2)cn1
InChIKey: WVEQWINPEMGXJW-YMFWYZHBSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 344.21, ALogP 3.58, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1cccc2ccccc12
InChIKey: YKKNKUJUGGSBJR-DJKKODMXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.35, ALogP 1.46, HBA 9, HBD 2, PSA 137.11, QED 0.41
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)s1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: UZBMFOLNERQZSU-KGENOOAVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 476.61, ALogP 3.21, HBA 8, HBD 2, PSA 100.1, QED 0.4
Compound (SMILES): CCn1c(SCC(=O)N/N=C/c2ccc(C)o2)nnc1-c1ccccc1
InChIKey: LUYKWAFWGXVYRK-YBFXNURJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.45, ALogP 3.11, HBA 7, HBD 1, PSA 85.31, QED 0.39
Compound (SMILES): Cc1ccc(C)c(-c2csc(N/N=C/c3ccco3)n2)c1
InChIKey: ZKXIQMURDXKOIL-RQZCQDPDSA-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 297.38, ALogP 4.47, HBA 5, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2-c2cccnc2)cc1
InChIKey: GVJYTWHIOKWMLI-LZYBPNLTSA-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 326.34, ALogP 2.42, HBA 8, HBD 1, PSA 99.1, QED 0.34
Compound (SMILES): Cn1cccc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1
InChIKey: FNYLTEJIDZQAOO-CJLVFECKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.45, ALogP 3.33, HBA 4, HBD 0, PSA 23.77, QED 0.68
Compound (SMILES): Cc1cccc(/C=N\Nc2cnnc(O)c2Cl)c1
InChIKey: VPBQAVYHPKINEF-NSIKDUERSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 262.7, ALogP 2.59, HBA 5, HBD 2, PSA 70.4, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)N/N=C/c2coc3ccccc3c2=O)c1
InChIKey: HGQBKZNJIPYKRJ-VXLYETTFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 306.32, ALogP 2.87, HBA 4, HBD 1, PSA 71.67, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N/N=C/c2ccccn2)cc1
InChIKey: QHQWMZSDTJJVKT-XDHOZWIPSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.36, ALogP 3.14, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)cc1OC
InChIKey: WTSYWHCZEGLDEK-RQZCQDPDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.35, ALogP 2.07, HBA 5, HBD 2, PSA 88.6, QED 0.63
Compound (SMILES): COc1cc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc([N+](=O)[O-])c1O
InChIKey: JXAZPVQRTHQWHL-IPPBACCNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 6109.19 nM (pChEMBL 5.210000038146973)
Descriptors: MW 531.53, ALogP 3.78, HBA 8, HBD 4, PSA 168.18, QED 0.14
Compound (SMILES): CCOC(=O)c1c(/N=C/c2ccc(OC)cc2O)sc2c1CCN(C)C2
InChIKey: MBXYHDRPBLWXKU-KEBDBYFISA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.46, ALogP 3.38, HBA 7, HBD 1, PSA 71.36, QED 0.64
Compound (SMILES): C(=N/Nc1nncn1/N=C/c1ccco1)\c1ccco1
InChIKey: IFBKXPRBTVLHIR-KUADPSCUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.25, ALogP 1.79, HBA 8, HBD 1, PSA 93.74, QED 0.56
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccncc1
InChIKey: FGGMPDLIMIWGLB-DJKKODMXSA-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 343.18, ALogP 3.09, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: SQKJSZUDFJPXOX-SFQUDFHCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.31, ALogP 3.06, HBA 4, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): O=C(CNC(=O)C1COc2ccccc2O1)N/N=C/c1cc(Br)c(O)c(Br)c1
InChIKey: JSWXSUUORLWTFF-QPJQQBGISA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 513.14, ALogP 2.32, HBA 6, HBD 3, PSA 109.25, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/Nc1nc2ccccc2s1
InChIKey: QAGYGSLBDCVOGB-UFFVCSGVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.31, ALogP 5.54, HBA 6, HBD 1, PSA 55.1, QED 0.36
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(CC5)C4C3=O)o2)ccc1Cl
InChIKey: DQVLZPDJSKGTCB-YSURURNPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.84, ALogP 3.83, HBA 5, HBD 1, PSA 100.18, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccccn1)C1CC1
InChIKey: YIPKQDGDRLSSPA-KPKJPENVSA-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 189.22, ALogP 0.94, HBA 3, HBD 1, PSA 54.35, QED 0.57
Compound (SMILES): CCn1c2ccc(/C(C)=N\O)cc2c2cc(/C(C)=N\O)ccc21
InChIKey: SMADFIJMWGFTLC-YZLQMOBTSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.37, ALogP 4.21, HBA 5, HBD 2, PSA 70.11, QED 0.43
Compound (SMILES): CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N\c2ccc(C)c(C)c2)CC1
InChIKey: IQQDQWHECQUMRV-ICZBVKINSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.44, ALogP 2.34, HBA 6, HBD 2, PSA 94.72, QED 0.87
Compound (SMILES): Cc1c(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cnn1C
InChIKey: AMTZHBBDTRDGOU-AUWJEWJLSA-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 287.28, ALogP 1.4, HBA 6, HBD 1, PSA 102.42, QED 0.52
Compound (SMILES): C/C(=N/NC(=O)c1cccs1)c1cccc(N)c1
InChIKey: PMLFYBIRTNZFGK-DHDCSXOGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.33, ALogP 2.48, HBA 4, HBD 2, PSA 67.48, QED 0.5
Compound (SMILES): C/C(=N/NC(=O)c1cc(C(C)C)n[nH]1)c1cccs1
InChIKey: BWBUORCJHAHWOT-ZROIWOOFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.37, ALogP 2.75, HBA 4, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): C/C(=N\O)c1ccc2c3ccccc3n(C)c2c1
InChIKey: YXAMHJJLAKTZDQ-MHWRWJLKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 238.29, ALogP 3.53, HBA 3, HBD 1, PSA 37.52, QED 0.39
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HIKWIIXFEZIARJ-PXLXIMEGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.39, ALogP 4.13, HBA 3, HBD 1, PSA 50.69, QED 0.56
Compound (SMILES): Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]nc1-c1ccccc1
InChIKey: MPPANRSNGNAZMH-LQKURTRISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.49, ALogP 4.56, HBA 6, HBD 1, PSA 85.16, QED 0.4
Compound (SMILES): COc1ccc2nc(/C=N/NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)ccc2c1
InChIKey: ZMBMVJNMHOTLSD-ZFJBLLOBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.55, ALogP 3.34, HBA 7, HBD 2, PSA 101.91, QED 0.49
Compound (SMILES): Cc1cc(/C=N/NC(=O)CC#N)c(C)n1-c1ccc([N+](=O)[O-])cc1
InChIKey: OYRXFUPSXOAKQA-VCHYOVAHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.33, ALogP 2.37, HBA 6, HBD 1, PSA 113.32, QED 0.52
Compound (SMILES): Cc1ccccc1N/N=C/c1ccc(C#N)cc1
InChIKey: AEYCIXISPCIJFR-GZTJUZNOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 235.29, ALogP 3.31, HBA 3, HBD 1, PSA 48.18, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)Cc1ccc(O)cc1)c1cccnc1
InChIKey: IFKDMVSKPZBAQX-GZTJUZNOSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 269.3, ALogP 1.87, HBA 4, HBD 2, PSA 74.58, QED 0.66
Compound (SMILES): Cc1sc(N/N=C/C=C/c2ccccc2)nc1-c1ccccc1
InChIKey: GGZSZJTUSVPRCE-BTXLNPSKSA-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 319.43, ALogP 5.23, HBA 4, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): N#C/C(=C(/O)COC(=O)Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1
InChIKey: UTYQGMWDTPHFDQ-CYVLTUHYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.38, ALogP 3.62, HBA 5, HBD 3, PSA 114.79, QED 0.28
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)Cn2ccnc2C)c1
InChIKey: NSDSRASGNQFMOU-RQZCQDPDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.33, ALogP 1.36, HBA 6, HBD 1, PSA 77.74, QED 0.65