lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cccc(C(=O)Nc2ccc3[nH]c(-c4cccnc4)nc3c2)c1
InChIKey: WMFYMKBEAFIGCR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.36, ALogP 3.46, HBA 4, HBD 3, PSA 96.69, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2nc3c(s2)CCc2cc(OC)ccc2-3)cc1
InChIKey: PAHGQWIAMMHLQJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.44, ALogP 4.18, HBA 5, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): CSc1ccc(/C=C/c2cc(O)c3ccccc3n2)cc1
InChIKey: CSTQSWOQMKSAFI-RMKNXTFCSA-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 293.39, ALogP 4.83, HBA 3, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): Cc1cc(C)cc(Nc2ccc(C(=O)O)cc2N)c1
InChIKey: HIPRMSWFFCFOQS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 256.3, ALogP 3.33, HBA 3, HBD 3, PSA 75.35, QED 0.74
Compound (SMILES): O=C1c2ccccc2CC[C@H]1CNCCc1ccc(O)cc1
InChIKey: PZZOEXPDTYIBPI-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 295.38, ALogP 2.97, HBA 3, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C)ccc2OC)cc1
InChIKey: FIXACCRITJENIW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.33, ALogP 3.66, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): Cc1c(C(=O)NCCc2ccccc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: TVWWJVQEGKCWRE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.57, ALogP 3.24, HBA 6, HBD 1, PSA 98.08, QED 0.58
Compound (SMILES): CC(=O)c1ccc(NC(S)=NNC(=O)c2ccncc2)cc1
InChIKey: ZOTURWKMPWZOJL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.37, ALogP 2.33, HBA 4, HBD 3, PSA 83.45, QED 0.27
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)NCc2ccccc2)n1
InChIKey: OJBWMBBNIUTNLY-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.8, ALogP 1.85, HBA 5, HBD 1, PSA 89.02, QED 0.84
Compound (SMILES): Cc1nn(CC(O)Cn2c3c(c4ccccc42)CCN(C)C3=O)c(C)c1Br
InChIKey: OUTRNROAVINECG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.33, ALogP 2.91, HBA 5, HBD 1, PSA 63.29, QED 0.69
Compound (SMILES): N#CCC(=N)NNC(=O)CCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: VZYNDOJJYIMFKF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.74, ALogP 2.46, HBA 5, HBD 4, PSA 113.69, QED 0.27
Compound (SMILES): Cc1ccc(Cn2nc(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: OSFHFLPITLKMLA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.42, ALogP 4.97, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN=Cc2ccc(OCC(=O)O)cc2)c1
InChIKey: WDWKKZPCBHQRKS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID449726, AID488869]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.5, ALogP 2.72, HBA 7, HBD 3, PSA 143.39, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)cc1C
InChIKey: KTKVGRJHLNLWFL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.51, ALogP 4.26, HBA 7, HBD 1, PSA 104.01, QED 0.46
Compound (SMILES): C=CCSc1nc(-c2ccc(OCCCC)cc2)n[nH]1
InChIKey: NXJCLXHWJLYYRS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.4, ALogP 3.93, HBA 4, HBD 1, PSA 50.8, QED 0.45
Compound (SMILES): COC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCCC2
InChIKey: OOHWDQXDMKMDMN-UHFFFAOYSA-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 335.45, ALogP 3.66, HBA 5, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1ccsc1C1C=C(c2cccc(Br)c2)Nc2ncnn21
InChIKey: QXMVQCFYCFWQQP-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 373.28, ALogP 4.47, HBA 5, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): O=C(OCc1csc(-c2ccccc2)n1)c1cccs1
InChIKey: VSNDBKLNDMGCTD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.39, ALogP 4.23, HBA 5, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): Cc1nnc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)s1
InChIKey: LOARSGQKLUDPFO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.59, ALogP 4.75, HBA 7, HBD 1, PSA 71.95, QED 0.45
Compound (SMILES): S=C(NCCc1ccccc1)NN=C1CCCCCC1
InChIKey: SPKSSALBHLGZDX-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 = 4739.9 nM (pChEMBL 5.320000171661377)
Descriptors: MW 289.45, ALogP 3.4, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1
InChIKey: SWVMNYNUQYEVGK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.54, ALogP 5.13, HBA 6, HBD 0, PSA 65.53, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)cc1OC
InChIKey: WWPAAAOPHCMUPX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.39, ALogP 2.68, HBA 5, HBD 3, PSA 117.72, QED 0.61
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)c(C)n1CC1CCCO1
InChIKey: OHESKNJAZOAQLS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 423.47, ALogP 3.89, HBA 7, HBD 2, PSA 97.99, QED 0.35
Compound (SMILES): Cc1sc2nc(SCc3ccccc3)n(Cc3ccco3)c(=O)c2c1C
InChIKey: HRTCPCIIDTYPMG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.51, ALogP 5.01, HBA 6, HBD 0, PSA 48.03, QED 0.36
Compound (SMILES): CC(C)C(c1nnnn1C1CCCC1)N1CCN(c2ccccc2F)CC1
InChIKey: ZCHBJHCXZAOMIR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.49, ALogP 3.45, HBA 6, HBD 0, PSA 50.08, QED 0.8
Compound (SMILES): Fc1ccc(C2=NN=C(NCc3ccccc3)SC2)cc1F
InChIKey: BQZUCAQFVDXSFX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.36, ALogP 3.56, HBA 4, HBD 1, PSA 36.75, QED 0.94
Compound (SMILES): O=C(Nc1ccccc1)NC1(C(=O)NCc2cccs2)CCCCC1
InChIKey: WSZSSWMJAZONJB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.48, ALogP 3.89, HBA 3, HBD 3, PSA 70.23, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(Cl)cn1
InChIKey: ACIWBHNDIAHSSP-GQCTYLIASA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.76, ALogP 2.85, HBA 4, HBD 2, PSA 67.16, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1
InChIKey: KOMGTTCJFZKXIR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 320.37, ALogP 4.81, HBA 4, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1
InChIKey: CSJGULNFOBLYTD-PUWQJRQGSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 24701 nM (pChEMBL 4.610000133514404)
Descriptors: MW 470.53, ALogP 4.4, HBA 5, HBD 1, PSA 77.1, QED 0.61
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)s2)nc1
InChIKey: BGORQFGAWSNEBU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 240.29, ALogP 2.66, HBA 5, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O
InChIKey: BWHLPLXXIDYSNW-RFVHGSKJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.27, ALogP 2.29, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1-c1cccc(O)c1
InChIKey: NUFKCEBGECCOBV-AUWJEWJLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.43, ALogP 3.29, HBA 5, HBD 2, PSA 54.26, QED 0.66
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc21
InChIKey: DMVYOFFMHPFPOE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.39, ALogP 1.61, HBA 8, HBD 0, PSA 82.37, QED 0.64
Compound (SMILES): C[C@@]1(C(NS(=O)(=O)c2cccc3cccnc23)c2ccc(-c3ccccc3)cc2)C[C@H]1C1CCCCC1
InChIKey: OQOWGNANFQHDJV-MKXJIZNISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 510.7, ALogP 7.53, HBA 3, HBD 1, PSA 59.06, QED 0.28
Compound (SMILES): CCOC(=O)CSc1nncc2ccc(OC)c(OC)c12
InChIKey: PZBCTBVXCAHUIK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 308.36, ALogP 2.3, HBA 7, HBD 0, PSA 70.54, QED 0.6
Compound (SMILES): CCCC(C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2
InChIKey: GOBDHOJLGGXAIZ-UHFFFAOYSA-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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 10237 nM (pChEMBL 4.989999771118164)
Descriptors: MW 475.57, ALogP 2.33, HBA 8, HBD 3, PSA 149.87, QED 0.56
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2cccs2)cc1Cl
InChIKey: KXKJTEBPCLARJG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.97, ALogP 4.67, HBA 7, HBD 1, PSA 84.66, QED 0.46
Compound (SMILES): N#Cc1c(-c2ccccc2Cl)cc(-c2ccccc2)nc1Br
InChIKey: BOSNNZZDOIRXAT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.65, ALogP 5.7, HBA 2, HBD 0, PSA 36.68, QED 0.54
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: KVMHOJRLZIKMBZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.33, ALogP 3.51, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)c(O)c2)cc1
InChIKey: ZLPHJFVPRQDJKY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 493.5, ALogP 3.54, HBA 8, HBD 5, PSA 170.61, QED 0.26
Compound (SMILES): COCc1cc(C)n(CC(=O)Nc2ccc(Cl)cc2Cl)c(=O)c1C#N
InChIKey: JJYPSCUAMIDDET-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  15723 nM (pChEMBL 4.802999973297119)
Descriptors: MW 380.23, ALogP 3.12, HBA 5, HBD 1, PSA 84.12, QED 0.86
Compound (SMILES): CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: VSBHRRMYCDQLJF-ZDNYCOCVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 341.5, ALogP 4.26, HBA 3, HBD 1, PSA 61.09, QED 0.72
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cccc2N1CCCC1
InChIKey: XJCRACQCKIXTBK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 277.32, ALogP 3.06, HBA 3, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): CCC(=O)N=c1nc(S)ss1
InChIKey: QVVVHLYMLDLCIF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 206.32, ALogP 1.33, HBA 5, HBD 1, PSA 42.32, QED 0.56
Compound (SMILES): Clc1ccc(CNc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cc1
InChIKey: HMMXFOSVVQVJKS-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 451, ALogP 5.46, HBA 6, HBD 1, PSA 50.28, QED 0.42
Compound (SMILES): CCCCCCCC[n+]1cccc2c3ccccc3ccc21.[I-]
InChIKey: MFWUSZFHGXZWRK-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.45, ALogP 5.64, HBA 0, HBD 0, PSA 3.88, QED 0.3
Compound (SMILES): CC(C)c1ccc(C2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)cc1
InChIKey: RULVVMOWIPTSAC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.57, ALogP 5.16, HBA 4, HBD 0, PSA 47.34, QED 0.71
Compound (SMILES): CN1/C(=C/C(=O)c2ccc(Cl)cc2)Sc2cc3c(cc21)OCO3
InChIKey: YSCYFLTZARESHP-IDUWFGFVSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 345.81, ALogP 4.33, HBA 5, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4CCCC4=O)cc3)sc2c1
InChIKey: NOIZMAHHWDQENR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.5, ALogP 3.08, HBA 6, HBD 1, PSA 96.44, QED 0.71
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIKey: JHGJCBBDIBIKPL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.4, ALogP 3.39, HBA 7, HBD 2, PSA 127.16, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CCc1cn3nc(C)cc3nc1-2
InChIKey: GASVQCFUYUAYDF-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 265.32, ALogP 2.81, HBA 4, HBD 0, PSA 39.42, QED 0.68
Compound (SMILES): CCOc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1cccc(OC)c1
InChIKey: JBNCBYMKWYSPET-SCORJZKRSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 544.61, ALogP 3.17, HBA 10, HBD 1, PSA 139.94, QED 0.37
Compound (SMILES): CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: RNGACCYWBMEWOJ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.89, ALogP 4, HBA 7, HBD 1, PSA 81.93, QED 0.51
Compound (SMILES): CC(Sc1nnc(NC2CCCCC2)s1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: SHTMSUXQCFNLKV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.63, ALogP 5.18, HBA 8, HBD 2, PSA 101.05, QED 0.36
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)coc2c(CN3CCOCC3)c(O)ccc12
InChIKey: VNGKNXZGGMTAFC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.82, ALogP 3.65, HBA 5, HBD 1, PSA 62.91, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: QLAXAMLCUOJCLU-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.36, ALogP 2.67, HBA 6, HBD 1, PSA 101.37, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)no2)cc1OC
InChIKey: AAXMQQXWRPGRCS-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 452.9, ALogP 4.82, HBA 7, HBD 1, PSA 91.41, QED 0.43
Compound (SMILES): Cc1ccc(CC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YQXCEIWBUQMPMX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.31, ALogP 2.54, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): c1ccc2c(c1)OCC(CNc1ncnc3sccc13)O2
InChIKey: RRLUKZIJKWOVBH-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  1830 nM (pChEMBL 5.73799991607666)
Descriptors: MW 299.36, ALogP 2.94, HBA 6, HBD 1, PSA 56.27, QED 0.81
Compound (SMILES): O=C(NC(=S)NC(CO)Cc1ccccc1)c1ccc(F)cc1
InChIKey: DAAJCNQYAGUEBJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 332.4, ALogP 2.03, HBA 3, HBD 3, PSA 61.36, QED 0.73
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCCc3ccc(OCC)c(OCC)c3)ccc21
InChIKey: NAUXWPYQGLAKOP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.55, ALogP 2.48, HBA 9, HBD 1, PSA 126.07, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: VHZGDRIEDRSTHP-HMAPJEAMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.45, ALogP 3.47, HBA 7, HBD 1, PSA 135.92, QED 0.18
Compound (SMILES): Cc1cccc(Cc2c(C)nc3nc(SCC(=O)NCc4ccco4)nn3c2C)c1
InChIKey: HGBSVBWNNQQKHI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 421.53, ALogP 3.64, HBA 7, HBD 1, PSA 85.32, QED 0.46
Compound (SMILES): Cl.O.O=c1c2ccccc2nc2n1CC/C2=C/N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: VAZCMQCDQRBKEW-NDXGFPCWSA-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 426.44, ALogP 3.98, HBA 5, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): Sc1nnc(-c2cc3ccccc3o2)n1Cc1ccccc1
InChIKey: YFZPGFZWMANZAE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 307.38, ALogP 4.03, HBA 5, HBD 1, PSA 43.85, QED 0.58
Compound (SMILES): C=CCc1c(C)nc(SC)nc1Nc1ccc(C(C)=O)cc1
InChIKey: RLOYZRXJORMUGM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.43, ALogP 4.18, HBA 5, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)NC12CC3CC(CC(C3)C1)C2
InChIKey: KGNFUQPAMPXCDD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.41, ALogP 3.55, HBA 3, HBD 2, PSA 59.59, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C1=NC(=O)CN1C(SCc1ccccc1)=N2
InChIKey: CXMQRPUIYHYRAR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.43, ALogP 3.23, HBA 6, HBD 0, PSA 63.49, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCc1ccc(F)cc1
InChIKey: VPDCVGSETYLZIM-BJMVGYQFSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.32, ALogP 3.11, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): Cc1nn(CCC(=O)NNC(S)=NCC(C)C)c(C)c1Br
InChIKey: DVBFNSLWOZCCMU-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 = 32148 nM (pChEMBL 4.489999771118164)
Descriptors: MW 376.32, ALogP 2.22, HBA 4, HBD 3, PSA 71.31, QED 0.32
Compound (SMILES): COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: PTRQSLKDEWAXJO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 473.9, ALogP 4.8, HBA 5, HBD 0, PSA 64.43, QED 0.52
Compound (SMILES): Cc1cc(C)n2[nH]c(=O)c(N=Nc3ccc(S(N)(=O)=O)cc3)c2n1
InChIKey: FQGUUMSLFAGITH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.37, ALogP 1.7, HBA 7, HBD 2, PSA 135.04, QED 0.7
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1F
InChIKey: LQVVICXWVGCFNC-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 333.32, ALogP 4.28, HBA 4, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc2nc(C)cc(O)c2c1
InChIKey: ZBJWZYUUWDUKMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 231.25, ALogP 2.43, HBA 4, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12
InChIKey: WXBOTKKNNAEBOK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 441.9, ALogP 3.48, HBA 7, HBD 2, PSA 101.38, QED 0.44
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2cccc(Cl)c2)c1C
InChIKey: SSVIORHZXIQVDF-BQYQJAHWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.77, ALogP 3.97, HBA 3, HBD 1, PSA 59.16, QED 0.53
Compound (SMILES): Cc1c(NCc2cc(Cl)cc(Cl)c2O)c(=O)n(-c2ccccc2)n1C
InChIKey: WZSRQXOFFNGVLZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3392 nM (pChEMBL 5.46999979019165)
Descriptors: MW 378.26, ALogP 4.11, HBA 5, HBD 2, PSA 59.19, QED 0.72
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2CCC(N3CCCCC3)CC2)cc1.O=C(O)C(=O)O
InChIKey: FGJRMHHGATZHHT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.5, ALogP 2.64, HBA 4, HBD 1, PSA 38.82, QED 0.89
Compound (SMILES): C=CCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: ZJUXXIKUGRUCCR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.38, ALogP 2.72, HBA 6, HBD 2, PSA 98.97, QED 0.54
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: FGJIYYNXDMRLCF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.48, ALogP 2.87, HBA 5, HBD 0, PSA 62.32, QED 0.64
Compound (SMILES): CCCCNC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C
InChIKey: LLCUUEOFKKITPL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 380.52, ALogP 4.09, HBA 5, HBD 1, PSA 58.12, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: AVFZKEVCVCSCJE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PubChem BioAssay. Dose response for HTS for Beta-2AR agonists via FAP method from Powderset1. (Class of assay: confirmatory) 
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.49, ALogP 1.36, HBA 5, HBD 0, PSA 73.82, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(OC(C)C)cc2)c1
InChIKey: CUZFXXGXCXXBDQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 5.73, HBA 5, HBD 2, PSA 89.8, QED 0.38
Compound (SMILES): O=C(Nc1nnc(-c2ccccn2)o1)c1ccc(Br)cc1
InChIKey: DBSVFOFEGIHFRV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.16, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCc1nc(O)c2ccccc2n1
InChIKey: GEBIBANBTRFEGF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.43, ALogP 2.92, HBA 9, HBD 1, PSA 98.84, QED 0.53
Compound (SMILES): COC(=O)c1cccc(C(=O)Oc2cccc(Br)c2)n1
InChIKey: SAPZJFWLDVJELP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.14, ALogP 2.85, HBA 5, HBD 0, PSA 65.49, QED 0.64
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1
InChIKey: LIUBRVKLSBHUPW-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 436.54, ALogP 4.75, HBA 7, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): CC(C)C[C@H](N)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1.Cl
InChIKey: RZMOMMCYDXYKQK-YDALLXLXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.38, ALogP 2.23, HBA 6, HBD 1, PSA 99.08, QED 0.87
Compound (SMILES): COC(=O)Cn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21
InChIKey: BFFRNZIJUCEFRA-CUDUBCGHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 587.65, ALogP 3.6, HBA 7, HBD 0, PSA 98.15, QED 0.39
Compound (SMILES): CCCN1Cc2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2C1=O
InChIKey: NGWAAWDMDIUZRU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.39, ALogP 3.08, HBA 4, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): COc1ccc(NCC(O)COc2ccc(C(C)(C)C)cc2)cc1
InChIKey: REVOZCGJKCUAST-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54710 nM (pChEMBL 4.26200008392334)
Descriptors: MW 329.44, ALogP 3.84, HBA 4, HBD 2, PSA 50.72, QED 0.81