lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: AHJKQDWPSZTEBR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.45, ALogP 3.21, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CCCCC(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O
InChIKey: RBZNNYFJAHVKOM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.31, ALogP 5.64, HBA 3, HBD 2, PSA 62.22, QED 0.56
Compound (SMILES): Cl.N=C(N/N=C\c1ccc(F)cc1)N/N=C\c1ccc(F)cc1
InChIKey: JRXXIWPSMZWCOW-IVQQKVMJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.3, ALogP 2.45, HBA 3, HBD 3, PSA 72.63, QED 0.46
Compound (SMILES): CCOc1ccc(-c2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2C)cc1
InChIKey: XHOIKBBJEDKHDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.52, ALogP 4.17, HBA 6, HBD 1, PSA 85.36, QED 0.65
Compound (SMILES): CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(O)cc12.Cl
InChIKey: ZTYQLZSDKLYWGB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.3, ALogP 4.34, HBA 5, HBD 1, PSA 54.7, QED 0.63
Compound (SMILES): Cl.OCCNc1nc(Nc2ccc(Br)cc2)nc2ccccc12
InChIKey: IPMOWSRTDLAZFY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.23, ALogP 3.54, HBA 5, HBD 3, PSA 70.07, QED 0.65
Compound (SMILES): CC(=O)Oc1ccc(Cl)cc1/C=C/c1cc(OC(C)=O)c2ccccc2n1
InChIKey: VPBYNKVQJKAWNJ-VQHVLOKHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.82, ALogP 4.91, HBA 5, HBD 0, PSA 65.49, QED 0.47
Compound (SMILES): Cc1ccn2c(Nc3ccccc3)c(-c3ccccn3)nc2c1
InChIKey: KKCCGGIHUKLFDI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 300.37, ALogP 4.45, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccccc3)CC2)c(O)c1
InChIKey: LHVBSLSWEHZJFL-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 312.41, ALogP 2.72, HBA 4, HBD 1, PSA 35.94, QED 0.92
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1
InChIKey: QFBWWBDFBJQEHH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.39, ALogP 3.12, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(COC(C)C)c3cccnc3c2O)CC1
InChIKey: UTOXUOBGCLQCNH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.54, ALogP 4.2, HBA 6, HBD 1, PSA 58.06, QED 0.62
Compound (SMILES): O=C(NCC1Cc2cccc(-c3ccncc3)c2O1)c1csc2c1CCCC2
InChIKey: AIGURZIJMUKKHV-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 390.51, ALogP 4.42, HBA 4, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): COc1ccc(N/C=C2/C(=O)N(c3ccc(OC)cc3)C(=O)c3ccccc32)cc1
InChIKey: YSHXPAHICFEZLB-PXLXIMEGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.43, ALogP 4.34, HBA 5, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): COc1ccccc1CNC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1
InChIKey: DRTXUXSSVIINLL-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 448.59, ALogP 5.01, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): Oc1cccc2ccc(/C=C/c3ccccc3Br)nc12
InChIKey: XFDOYOJBVKGWCY-CSKARUKUSA-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 326.19, ALogP 4.87, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): CCc1ccccc1Nc1nc(-c2cccnc2)cs1
InChIKey: CBJIEBBVQLAUTF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.38, ALogP 4.51, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
InChIKey: GXNKTZFUSPXFRO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 353.38, ALogP 2.31, HBA 7, HBD 2, PSA 102.16, QED 0.73
Compound (SMILES): C[n+]1ccccc1/C=C/c1ccc([N+](=O)[O-])cc1.[I-]
InChIKey: ZNXHNILIWGGESE-HAAWTFQLSA-M
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 241.27, ALogP 2.59, HBA 2, HBD 0, PSA 47.02, QED 0.47
Compound (SMILES): Cc1c(N)cc[n+](CC(=O)c2ccccc2)c1C.[Br-]
InChIKey: RYASLAPSOLNMMU-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 241.31, ALogP 2.06, HBA 2, HBD 1, PSA 46.97, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)c(C)c1
InChIKey: UFXHPIGLSASDKB-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 426.52, ALogP 4.23, HBA 6, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): Cc1ccc(O)c(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: DMNCNSHXXUBKDY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: GTCOGRSDSAAOPS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.01, ALogP 3.14, HBA 5, HBD 0, PSA 87.23, QED 0.59
Compound (SMILES): CC(C)C(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O
InChIKey: GUGJXJDURCSDQV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.28, ALogP 5.11, HBA 3, HBD 2, PSA 62.22, QED 0.65
Compound (SMILES): CC(C)c1ccc(Nc2c(-c3ccccn3)nc3ccccn23)cc1
InChIKey: IORGVLFNNYMMSI-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 328.42, ALogP 5.26, HBA 4, HBD 1, PSA 42.22, QED 0.56
Compound (SMILES): COCCCn1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: IBEVGUJBQYHISH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.48, ALogP 1.8, HBA 8, HBD 2, PSA 114.37, QED 0.34
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccc(Cl)cc2)ccc2cccnc12
InChIKey: RDIURRMJOIJGSL-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 361.83, ALogP 5.19, HBA 4, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): CCc1ccc(CNCC(O)c2ccccc2)cc1.Cl
InChIKey: CPIYNGWBBRUNGH-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 255.36, ALogP 3.07, HBA 2, HBD 2, PSA 32.26, QED 0.83
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2c(-c3cccc(OC)c3)nn(C)c2s1
InChIKey: KMWZTMVYOZAHLB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.52, ALogP 3.38, HBA 6, HBD 1, PSA 59.39, QED 0.64
Compound (SMILES): COc1ccc(OC)c(Nc2nc(NCCO)c3ccccc3n2)c1.Cl
InChIKey: LWIOBPAZLMLDHI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.38, ALogP 2.79, HBA 7, HBD 3, PSA 88.53, QED 0.61
Compound (SMILES): COc1ccc(C2N(C)c3ccccc3N2C)cc1
InChIKey: RLHOTVBWJJMTKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 254.33, ALogP 3.28, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1
InChIKey: AHLYEYGKUPFMEV-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.53, ALogP 3.2, HBA 5, HBD 1, PSA 65.54, QED 0.59
Compound (SMILES): CC(C)OC(=O)c1cc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc(C(=O)OC(C)C)c1
InChIKey: YZNDZVVUHYQNAP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.5, ALogP 4.53, HBA 7, HBD 2, PSA 119.8, QED 0.27
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)c1ccc(Br)cc1
InChIKey: FEQLJKHKFMMAOC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 459.37, ALogP 4.31, HBA 5, HBD 1, PSA 75.19, QED 0.62
Compound (SMILES): COc1ccc2nc(N(Cc3cccnc3)C(=O)CCc3ccccc3)sc2c1
InChIKey: VWHDBUKJGONIOB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 403.51, ALogP 4.87, HBA 5, HBD 0, PSA 55.32, QED 0.44
Compound (SMILES): Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl.Cl
InChIKey: DQTCNBJBQHKLIP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.75, ALogP 3.92, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): CCOc1ccc2nc(C)cc(Nc3ccc(N4CCOCC4)cc3)c2c1.Cl
InChIKey: UBUSIDKPMZOHCV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.46, ALogP 4.52, HBA 5, HBD 1, PSA 46.62, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cccnc2c1O
InChIKey: ATLPVCYZQPPHOH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.4, ALogP 4.19, HBA 6, HBD 1, PSA 82.74, QED 0.49
Compound (SMILES): CCc1ccc2nc(N(Cc3cccnc3)C(C)=O)sc2c1
InChIKey: KQCDONMIBCNESQ-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 311.41, ALogP 3.81, HBA 4, HBD 0, PSA 46.09, QED 0.74
Compound (SMILES): CCN(CC)CCCNc1nc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: SNXTZYJOMPIHKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.91, ALogP 5.09, HBA 4, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): Cc1cc(Nc2ccc(F)c(Cl)c2)n2nc(C)nc2n1
InChIKey: WMWXZZFEFCWEQP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.72, ALogP 3.28, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): COc1cccc2sc(N(Cc3cccnc3)C(=O)C3CCCCC3)nc12
InChIKey: HGTCLMGEAXALAM-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 381.5, ALogP 4.81, HBA 5, HBD 0, PSA 55.32, QED 0.64
Compound (SMILES): CCCN(CCC)CCCNC(=S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: KCSOAGQWVXHKBQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.7, ALogP 4.09, HBA 5, HBD 2, PSA 46.67, QED 0.41
Compound (SMILES): CC1CC(C)CN(C(=O)c2ccc(Cl)cc2Cl)C1
InChIKey: AGNPAMOKUJCURB-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 286.2, ALogP 4.11, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): C[n+]1ccccc1/C=C1\Sc2ccccc2N1CCO.[I-]
InChIKey: VGSLOVUZMAUVTG-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.39, ALogP 2.41, HBA 3, HBD 1, PSA 27.35, QED 0.88
Compound (SMILES): O=C1CC(O)(C(F)(F)C(F)(F)F)Oc2ccccc21
InChIKey: BKZKADMBAHDGRH-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 282.16, ALogP 2.54, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1
InChIKey: UNIQIXPIYCSQFE-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 313.38, ALogP 2.52, HBA 5, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): Cc1ccnc(NC(c2ccccc2F)c2ccc3cccnc3c2O)c1
InChIKey: LLJNUTJAVMTITA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.4, ALogP 4.98, HBA 4, HBD 2, PSA 58.04, QED 0.54
Compound (SMILES): CCOC(=O)C(C)Sc1nc2ccccc2c(=O)n1CC1CCCCC1
InChIKey: WWBDIKSEAQJQEN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.51, ALogP 4.02, HBA 6, HBD 0, PSA 61.19, QED 0.43
Compound (SMILES): Cn1c(-c2ccc(F)cc2)[n+](C)c2ccccc21.[Cl-]
InChIKey: RYHITHLGPWTKTR-UHFFFAOYSA-M
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 241.29, ALogP 2.81, HBA 1, HBD 0, PSA 8.81, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1
InChIKey: GZMVOOVKFHYGEQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.47, ALogP 4.01, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): Cl.OC(CNCc1ccccc1)Cn1c2ccccc2c2ccccc21
InChIKey: YZKUUDPGZLZUQT-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 330.43, ALogP 3.95, HBA 3, HBD 2, PSA 37.19, QED 0.56
Compound (SMILES): CNC(=O)C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C)cc1
InChIKey: SPVADAGVTVHIAT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.45, ALogP 0.08, HBA 5, HBD 1, PSA 96.02, QED 0.73
Compound (SMILES): COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1
InChIKey: WCNYOIJCTJJGCG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.34, ALogP 4.55, HBA 4, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): CC(C)/N=C1\C(=O)c2ccccc2C(O)=C1Cl
InChIKey: LWWDHCWUGFVCRN-PTNGSMBKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 249.7, ALogP 3.2, HBA 3, HBD 1, PSA 49.66, QED 0.83
Compound (SMILES): CCCCc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIKey: KDGHVMIYHIGTQT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 335.46, ALogP 4.67, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): CCCCN(CCCC)CC(O)COc1ccccc1C(=O)Nc1ccccc1
InChIKey: MOEUATCQTSNAIW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.55, ALogP 4.58, HBA 4, HBD 2, PSA 61.8, QED 0.52
Compound (SMILES): CCOc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIKey: XKJYQGQMUPMJPB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.4, ALogP 3.73, HBA 6, HBD 1, PSA 64.86, QED 0.77
Compound (SMILES): FC(F)(F)c1cccc(NC(=S)Nc2cccc(Cl)c2)c1
InChIKey: LJBZBKNSZJQBBC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.76, ALogP 5.17, HBA 1, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): CC[n+]1cccc(-c2nc3ccccc3s2)c1.[I-]
InChIKey: KAODKTNGUPKESL-UHFFFAOYSA-M
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 241.34, ALogP 3.27, HBA 2, HBD 0, PSA 16.77, QED 0.63
Compound (SMILES): COc1ccccc1CCN1COc2c(cc3c(C)c(C)c(=O)oc3c2C)C1
InChIKey: KMUSZIOZRQKRTE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.46, ALogP 4.12, HBA 5, HBD 0, PSA 51.91, QED 0.64
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
InChIKey: LFWQQQGBNHKOSG-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.4, ALogP 4.08, HBA 5, HBD 1, PSA 77.5, QED 0.76
Compound (SMILES): COC(=O)c1cn(NC(=O)c2cccc(F)c2)c(=O)c2ccccc12
InChIKey: LWZMLTLOCVBLRJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 340.31, ALogP 2.31, HBA 5, HBD 1, PSA 77.4, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: UGBALPWZGAOMNO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.38, ALogP 1.68, HBA 5, HBD 1, PSA 75.02, QED 0.89
Compound (SMILES): CCCCN(CC)CCNC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1
InChIKey: WMLOTKXEGKCROL-UHFFFAOYSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.54, ALogP 4.29, HBA 5, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(OC)c1
InChIKey: MAXKHVJHGOPIOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 407.25, ALogP 5.23, HBA 5, HBD 1, PSA 73.59, QED 0.63
Compound (SMILES): CCc1ccc(C(Nc2ccccn2)c2ccc3cccnc3c2O)cc1
InChIKey: GKKHBDOWRWTQKO-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 355.44, ALogP 5.1, HBA 4, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1
InChIKey: LGNTZQIHXXXLLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.56, ALogP 5.33, HBA 4, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): O=C(Cc1ccccc1)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1
InChIKey: RWNGGSPIUVGEBW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.9, ALogP 5.12, HBA 4, HBD 0, PSA 46.09, QED 0.47
Compound (SMILES): CC(C)CCNCC(O)CON=C1c2ccccc2-c2ccccc21
InChIKey: DNKQFWCNDZMVHS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.45, ALogP 3.43, HBA 4, HBD 2, PSA 53.85, QED 0.49
Compound (SMILES): Cl.N=C(N/N=C\c1ccc(Br)cc1)N/N=C\c1ccc(Br)cc1
InChIKey: KZSZSBQVIHXYLG-IVQQKVMJSA-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 423.11, ALogP 3.69, HBA 3, HBD 3, PSA 72.63, QED 0.4
Compound (SMILES): O=C(O)c1cccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)c1
InChIKey: SEXWJBVPCJURDW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.39, ALogP 3.49, HBA 7, HBD 2, PSA 114.18, QED 0.53
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(=NO)c1cc(OCCN(CC)CC)ccc1-2.Cl
InChIKey: WVAMWZNUSLEVJU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.57, ALogP 4.33, HBA 6, HBD 1, PSA 57.53, QED 0.35
Compound (SMILES): CN(C)CCCNc1c2c(nc3ccccc13)CCC2.Cl
InChIKey: VUMONPOMUURYML-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  20790 nM (pChEMBL 4.682000160217285)
Descriptors: MW 269.39, ALogP 3.09, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): COc1ccc2c(=O)cc(C(Cl)(Cl)Cl)oc2c1
InChIKey: LPLSLEOFBMPIFG-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 293.53, ALogP 3.63, HBA 3, HBD 0, PSA 39.44, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1NCc1ccccc1
InChIKey: WVQDCAUNYTWULI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.39, ALogP 4.03, HBA 5, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)c1
InChIKey: AOEIQEHYOZILKV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.36, ALogP 4.26, HBA 6, HBD 1, PSA 90.39, QED 0.57
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: YNCYFOSCYNTRPV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 341.42, ALogP 4.5, HBA 5, HBD 1, PSA 53.94, QED 0.59
Compound (SMILES): OC(CN1CCN(Cc2ccccc2)CC1)Cn1c2ccccc2c2ccccc21
InChIKey: XKOVUBDUNUHXSO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.54, ALogP 3.97, HBA 4, HBD 1, PSA 31.64, QED 0.53
Compound (SMILES): CCOc1ccccc1CNC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1
InChIKey: LMSHBISGTIUFDO-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 462.62, ALogP 5.4, HBA 4, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): COc1cccc(C(=O)NC(c2ccc(C)cc2)c2cc(Cl)c3cccnc3c2O)c1
InChIKey: DYRXAXDGAQMJDP-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 432.91, ALogP 5.43, HBA 4, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): Br.Cc1ccc(Cn2c(=N)n(CC(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIKey: FXAWJAVFVGUPJT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.44, ALogP 4.07, HBA 6, HBD 1, PSA 93.92, QED 0.3
Compound (SMILES): COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(C#N)cc3)nc12
InChIKey: SSIMQXGQNYOUGF-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 414.49, ALogP 4.73, HBA 6, HBD 0, PSA 79.11, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(C(NC(=O)C(C)C)c2ccc3cccnc3c2O)cc1
InChIKey: QMGIYQLIQGUDJE-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 4338 nM (pChEMBL 5.360000133514404)
Descriptors: MW 391.52, ALogP 4.65, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): CCN1CCN(CCCNC(=O)c2ccc3c(c2)sc2nc(-c4ccc(OC)cc4)cn23)CC1
InChIKey: HRPGNTROMRVUIW-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 477.63, ALogP 3.98, HBA 7, HBD 1, PSA 62.11, QED 0.39
Compound (SMILES): CCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O
InChIKey: YNEFSMCIIRWGRL-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.39, ALogP 3.56, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1cc(C)c(O)c(C)c1)NCC2.Cl
InChIKey: ZTVOCRZCGDOIQC-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 341.45, ALogP 4.04, HBA 4, HBD 2, PSA 50.72, QED 0.86
Compound (SMILES): COc1cccc(C2=C(C(C)=O)Sc3nncn3N2C(C)=O)c1
InChIKey: UACLBUDFWRTJAH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.37, ALogP 1.83, HBA 7, HBD 0, PSA 77.32, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2ccc(F)cc2)C4)cc1
InChIKey: PXYOGWFHUSGTGE-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.44, ALogP 4.96, HBA 5, HBD 0, PSA 51.91, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1CCO)S2.[I-]
InChIKey: RLGNNEPKUAQWBC-UHFFFAOYSA-M
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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 299.42, ALogP 2.82, HBA 3, HBD 1, PSA 27.35, QED 0.88
Compound (SMILES): COc1ccc(C(O)(CCC(C)C)C(CN2CCOCC2)c2ccc(Cl)cc2)cc1.Cl
InChIKey: PYYQRZYUJWWEQF-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 432, ALogP 5.09, HBA 4, HBD 1, PSA 41.93, QED 0.6