lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(N2C(=O)C=CC2=O)cc(N2C(=O)C=CC2=O)c1
InChIKey: RCBGGBMZYJSLJE-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 94508 nM (pChEMBL 4.03000020980835)
Descriptors: MW 312.24, ALogP 0.24, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): c1nc(NCC2CCCOC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: NWQZSQAVEPZDBP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 363.42, ALogP 3.86, HBA 6, HBD 1, PSA 65.5, QED 0.76
Compound (SMILES): Cc1cc(OCC(=O)O)ccc1S(C)(=O)=O
InChIKey: AZDBNCXFIOWMOS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 244.27, ALogP 0.86, HBA 4, HBD 1, PSA 80.67, QED 0.85
Compound (SMILES): Cc1[nH]nc(-c2ccc(OCCN3CCOCC3)cc2O)c1-c1ccc(Cl)cc1
InChIKey: UGNGPGLEEKDEHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 413.91, ALogP 4.12, HBA 5, HBD 2, PSA 70.61, QED 0.64
Compound (SMILES): O=S(=O)(O)c1cc(O)c(N=Nc2ccc(O)cc2O)c2ccccc12
InChIKey: JQBUVPRAKRZKRZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule inhibitors of MT1-MMP activation in a fluorescence assay set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 360.35, ALogP 3.62, HBA 7, HBD 4, PSA 139.78, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCC2
InChIKey: OHLQUDPQBDLIOC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 478.64, ALogP 4.08, HBA 6, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): NC1=C(Br)C(=O)c2ncccc2C1=O
InChIKey: XZBBOHUCBTXJQY-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 253.06, ALogP 1.03, HBA 4, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): COC(=O)c1ccc(COc2ccc3cc(-c4ccc(F)cc4)c(=O)oc3c2)cc1
InChIKey: PZROFIAZEGNDAV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.39, ALogP 4.96, HBA 5, HBD 0, PSA 65.74, QED 0.35
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: HTGXHXMUOZRDNL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID434981]
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 493.67, ALogP 4.37, HBA 4, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): Cc1c(O)ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O
InChIKey: JXUPGUKIUPYORV-FSJBWODESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 6032.29 nM (pChEMBL 5.21999979019165)
Descriptors: MW 371.4, ALogP 3.86, HBA 7, HBD 3, PSA 103.52, QED 0.37
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c2C)c(C)c1
InChIKey: KKDUOESRYWDKQM-SSDVNMTOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.42, ALogP 4.46, HBA 6, HBD 1, PSA 85.35, QED 0.41
Compound (SMILES): O=C1C(=NCCc2cc(Br)c(O)c(Br)c2)C=C(O)c2cccnc21
InChIKey: VTOWHMMNCQGARC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 5037 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.1, ALogP 4.09, HBA 5, HBD 2, PSA 82.78, QED 0.74
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCC(n2nc(-c3ccccc3)oc2=O)CC1
InChIKey: DUVOCISEPNTRPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 381.41, ALogP 3.05, HBA 5, HBD 0, PSA 68.34, QED 0.7
Compound (SMILES): CCN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1)Cc1ccccc1
InChIKey: IBBNUUQERKBQKT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin) using DAMGO by high content imaging beta-arrestin translocation assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 465.62, ALogP 3.73, HBA 4, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): Cc1nnc(-c2ccccc2)c2cn(-c3ccc(Cl)cc3)nc12
InChIKey: PWUHTKASVHDMBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 320.78, ALogP 4.44, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc2c(c1)Cc1cc(N3C(=O)C=CC3=O)ccc1-2
InChIKey: NLWCYSWJRWTLHP-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 7235 nM (pChEMBL 5.139999866485596)
Descriptors: MW 318.33, ALogP 2.65, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): O=C(O)c1cc(N2C(=O)C=CC2=O)cc(N2C(=O)C=CC2=O)c1
InChIKey: RCBGGBMZYJSLJE-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 312.24, ALogP 0.24, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): NC1=C(Br)C(=O)c2ncccc2C1=O
InChIKey: XZBBOHUCBTXJQY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 2661 nM (pChEMBL 5.579999923706055)
Descriptors: MW 253.06, ALogP 1.03, HBA 4, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): COC(=O)c1ccc(COc2ccc3cc(-c4ccc(F)cc4)c(=O)oc3c2)cc1
InChIKey: PZROFIAZEGNDAV-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 404.39, ALogP 4.96, HBA 5, HBD 0, PSA 65.74, QED 0.35
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: HTGXHXMUOZRDNL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2359]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.67, ALogP 4.37, HBA 4, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): Cc1c(O)ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O
InChIKey: JXUPGUKIUPYORV-FSJBWODESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.4, ALogP 3.86, HBA 7, HBD 3, PSA 103.52, QED 0.37
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c2C)c(C)c1
InChIKey: KKDUOESRYWDKQM-SSDVNMTOSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.42, ALogP 4.46, HBA 6, HBD 1, PSA 85.35, QED 0.41
Compound (SMILES): CCN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1)Cc1ccccc1
InChIKey: IBBNUUQERKBQKT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta opioid receptor (unknown origin) using SNC-80 by high content imaging beta-arrestin translocation assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 465.62, ALogP 3.73, HBA 4, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc2c(c1)Cc1cc(N3C(=O)C=CC3=O)ccc1-2
InChIKey: NLWCYSWJRWTLHP-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 318.33, ALogP 2.65, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): O=C(O)c1cc(N2C(=O)C=CC2=O)cc(N2C(=O)C=CC2=O)c1
InChIKey: RCBGGBMZYJSLJE-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  19590 nM (pChEMBL 4.708000183105469)
Descriptors: MW 312.24, ALogP 0.24, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): NC1=C(Br)C(=O)c2ncccc2C1=O
InChIKey: XZBBOHUCBTXJQY-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 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 253.06, ALogP 1.03, HBA 4, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: HTGXHXMUOZRDNL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by DiscoveryRx b-arrestin PathHunter assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 493.67, ALogP 4.37, HBA 4, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): Cc1c(O)ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O
InChIKey: JXUPGUKIUPYORV-FSJBWODESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.4, ALogP 3.86, HBA 7, HBD 3, PSA 103.52, QED 0.37
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c2C)c(C)c1
InChIKey: KKDUOESRYWDKQM-SSDVNMTOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.42, ALogP 4.46, HBA 6, HBD 1, PSA 85.35, QED 0.41
Compound (SMILES): O=C(O)c1cc(N2C(=O)C=CC2=O)cc(N2C(=O)C=CC2=O)c1
InChIKey: RCBGGBMZYJSLJE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 312.24, ALogP 0.24, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): NC1=C(Br)C(=O)c2ncccc2C1=O
InChIKey: XZBBOHUCBTXJQY-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.06, ALogP 1.03, HBA 4, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: HTGXHXMUOZRDNL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by high content imaging beta-arrestin translocation assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 493.67, ALogP 4.37, HBA 4, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): Cc1c(O)ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O
InChIKey: JXUPGUKIUPYORV-FSJBWODESA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 371.4, ALogP 3.86, HBA 7, HBD 3, PSA 103.52, QED 0.37
Compound (SMILES): O=C(O)c1cc(N2C(=O)C=CC2=O)cc(N2C(=O)C=CC2=O)c1
InChIKey: RCBGGBMZYJSLJE-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 = 12331 nM (pChEMBL 4.909999847412109)
Descriptors: MW 312.24, ALogP 0.24, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): NC1=C(Br)C(=O)c2ncccc2C1=O
InChIKey: XZBBOHUCBTXJQY-UHFFFAOYSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of human CSE using L-Cys as the substrate by tandem well based HTS assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 253.06, ALogP 1.03, HBA 4, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: HTGXHXMUOZRDNL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin) using DAMGO by high content imaging beta-arrestin translocation assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.67, ALogP 4.37, HBA 4, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): Cc1c(O)ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O
InChIKey: JXUPGUKIUPYORV-FSJBWODESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 371.4, ALogP 3.86, HBA 7, HBD 3, PSA 103.52, QED 0.37
Compound (SMILES): O=C(O)c1cc(N2C(=O)C=CC2=O)cc(N2C(=O)C=CC2=O)c1
InChIKey: RCBGGBMZYJSLJE-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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 312.24, ALogP 0.24, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: HTGXHXMUOZRDNL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta opioid receptor (unknown origin) using SNC-80 by high content imaging beta-arrestin translocation assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.67, ALogP 4.37, HBA 4, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): Cc1c(O)ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O
InChIKey: JXUPGUKIUPYORV-FSJBWODESA-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 371.4, ALogP 3.86, HBA 7, HBD 3, PSA 103.52, QED 0.37
Compound (SMILES): O=C(O)c1cc(N2C(=O)C=CC2=O)cc(N2C(=O)C=CC2=O)c1
InChIKey: RCBGGBMZYJSLJE-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: PubChem BioAssay. Identify HuR specific inhibitors.   (Class of assay: confirmatory) 
Measurement: IC50  26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 312.24, ALogP 0.24, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): Cc1c(O)ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O
InChIKey: JXUPGUKIUPYORV-FSJBWODESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.4, ALogP 3.86, HBA 7, HBD 3, PSA 103.52, QED 0.37
Compound (SMILES): Cc1c(O)ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O
InChIKey: JXUPGUKIUPYORV-FSJBWODESA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.4, ALogP 3.86, HBA 7, HBD 3, PSA 103.52, QED 0.37
Compound (SMILES): Cc1c(O)ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O
InChIKey: JXUPGUKIUPYORV-FSJBWODESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine 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)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.4, ALogP 3.86, HBA 7, HBD 3, PSA 103.52, QED 0.37
Compound (SMILES): Cc1cccc(Nc2cc3ccccc3c(=O)[nH]2)c1
InChIKey: LPELAAZBTQHBIO-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.3, ALogP 3.58, HBA 2, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): Cc1ccc(C2Nc3ccc(C(=O)O)cc3C3C=CCC32)cc1
InChIKey: VSRZDWAATYOPFA-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.38, ALogP 4.52, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): Cc1nn(-c2ccc(Cl)cn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: SVOCNFNSBLZTCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 89171 nM (pChEMBL 4.050000190734863)
Descriptors: MW 368.66, ALogP 4.28, HBA 4, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1OC
InChIKey: KCQUFUZXRXPCRX-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 460.49, ALogP 4.03, HBA 7, HBD 1, PSA 99.89, QED 0.38
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCN(c2cnccn2)CC1
InChIKey: KAJPVMULMSGINY-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71447 nM (pChEMBL 4.145999908447266)
Descriptors: MW 330.82, ALogP 2.66, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Fc1ccc(-c2[nH]ncc2CN(CC2CCC2)CC2CCCO2)c(F)c1
InChIKey: BWFHIEAKPHCOAC-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71480 nM (pChEMBL 4.145999908447266)
Descriptors: MW 361.44, ALogP 4.14, HBA 3, HBD 1, PSA 41.15, QED 0.81
Compound (SMILES): Cc1nn(-c2ccc(Cl)cn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: SVOCNFNSBLZTCH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 368.66, ALogP 4.28, HBA 4, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): Cc1cccc(Nc2cc3ccccc3c(=O)[nH]2)c1
InChIKey: LPELAAZBTQHBIO-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.3, ALogP 3.58, HBA 2, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): Cc1ccc(C2Nc3ccc(C(=O)O)cc3C3C=CCC32)cc1
InChIKey: VSRZDWAATYOPFA-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.38, ALogP 4.52, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1OC
InChIKey: KCQUFUZXRXPCRX-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 460.49, ALogP 4.03, HBA 7, HBD 1, PSA 99.89, QED 0.38
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCN(c2cnccn2)CC1
InChIKey: KAJPVMULMSGINY-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71447 nM (pChEMBL 4.145999908447266)
Descriptors: MW 330.82, ALogP 2.66, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Fc1ccc(-c2[nH]ncc2CN(CC2CCC2)CC2CCCO2)c(F)c1
InChIKey: BWFHIEAKPHCOAC-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71480 nM (pChEMBL 4.145999908447266)
Descriptors: MW 361.44, ALogP 4.14, HBA 3, HBD 1, PSA 41.15, QED 0.81
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)N3CCN(c4ccc(Cl)cc4)CC3)cc12
InChIKey: BAKZTTDIRWYHRG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 495.1, ALogP 4.47, HBA 5, HBD 1, PSA 37.88, QED 0.54
Compound (SMILES): CCOC(=O)Cc1csc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1
InChIKey: QVZAPGUBXPSQBH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.45, ALogP 2.79, HBA 8, HBD 1, PSA 78.15, QED 0.67
Compound (SMILES): O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCO)NCc1ccco1
InChIKey: YUQJYCYMNCTGBR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.5, ALogP 2.61, HBA 8, HBD 2, PSA 97.36, QED 0.36
Compound (SMILES): O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1ccc(Cl)cc1
InChIKey: ZSTKASWKKCILJO-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 343.77, ALogP 2.77, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCCC(c2ccccc2)C1
InChIKey: JNJPCLUPFAZISK-ZHACJKMWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.36, ALogP 3.7, HBA 2, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): COc1ccc(C(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)cc1
InChIKey: XJFOPETVCVSASX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 407.34, ALogP 4.91, HBA 2, HBD 1, PSA 38.33, QED 0.37
Compound (SMILES): CCOC(=O)COc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl
InChIKey: HNCFXRNCWJXZCY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 467.91, ALogP 4.02, HBA 7, HBD 1, PSA 90.93, QED 0.64
Compound (SMILES): CN(C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)C1CCS(=O)(=O)C1
InChIKey: FJJJWPGSSKNUSU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.49, ALogP 1.94, HBA 8, HBD 0, PSA 110.48, QED 0.43
Compound (SMILES): C#CCn1c(COc2ccccc2C)nc2ccccc21
InChIKey: ITKJTHYRBSMQJO-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 276.34, ALogP 3.56, HBA 3, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): Cc1c(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cccc1[N+](=O)[O-]
InChIKey: AAPUXBODJIJXSY-GDNBJRDFSA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 417.47, ALogP 3.43, HBA 7, HBD 1, PSA 109.62, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc3nc(O)sc3c2)CC1
InChIKey: FFRJIRMXNGLZSC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.44, ALogP 1.46, HBA 7, HBD 1, PSA 100.04, QED 0.88
Compound (SMILES): CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)C3=COCCO3)cc2)cc1
InChIKey: CKTLEGBRDQGLJY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.48, ALogP 4.54, HBA 6, HBD 1, PSA 83.09, QED 0.63
Compound (SMILES): Cc1ccc2nc(NCc3ccccc3)c3nncn3c2c1
InChIKey: RZUVVWWNGGXUBI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 289.34, ALogP 3.2, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccccc1O
InChIKey: RAMDEYBXJWGGCT-LGMDPLHJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.51, ALogP 4.01, HBA 5, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OCC(=O)N2CC(C)CC(C)C2)cc1
InChIKey: ZABNRUIUGRXNAU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.43, ALogP 1.47, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC2.O=C(O)/C=C/C(=O)O
InChIKey: ZCDZQYLJJVZVOC-WLHGVMLRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 184.24, ALogP 2.31, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1
InChIKey: KRPWBMQOKRNJLU-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 424.53, ALogP 3.11, HBA 7, HBD 0, PSA 71.7, QED 0.54
Compound (SMILES): CS(=O)(=O)N(CC(=O)NC1CC2CCC1C2)c1ccc(Oc2ccccc2)cc1
InChIKey: SADXMMXPSUCKQC-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 414.53, ALogP 3.55, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nc(-c3ccccc3)oc2C)c1
InChIKey: PYEZDTLPKKOCQG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.36, ALogP 3.92, HBA 5, HBD 1, PSA 73.59, QED 0.76
Compound (SMILES): O=C(CSc1ccc(-c2ccccc2)nn1)c1cccs1
InChIKey: ZCTMFGPZGXXKJE-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.42, ALogP 4.18, HBA 5, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIKey: DWQIAEMIAZQBHF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.35, ALogP 1.05, HBA 7, HBD 1, PSA 73.85, QED 0.78
Compound (SMILES): Cc1ccc(C)n1NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: ABCXSRSYFDZPFT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.27, ALogP 2.4, HBA 4, HBD 1, PSA 77.17, QED 0.68
Compound (SMILES): CN(Cc1cccs1)c1ncnc2sccc12
InChIKey: AKRBRYDOJWGQRX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 261.38, ALogP 3.39, HBA 5, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): CC(=O)c1c(C)[nH]c(C2=NN=C(NC(C)(C)C)SC2)c1C
InChIKey: YYUGRTSAJIALNI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.44, ALogP 3.03, HBA 5, HBD 2, PSA 69.61, QED 0.83
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: XFBDGHFDKJITGC-JLHYYAGUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.58, ALogP 5.12, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): O=C(NCc1ccccc1)C1c2ccccc2Oc2ccccc21
InChIKey: IIHXKBJYWQXVJQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.37, ALogP 4.24, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N2CCc3[nH]cnc3C2c2ccccn2)no1
InChIKey: FTGRZNWDFLUOKD-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 447.52, ALogP 3.88, HBA 7, HBD 1, PSA 97.14, QED 0.45
Compound (SMILES): Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccccc1C(=O)O
InChIKey: DQMYLLBAFOKVNE-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 320.35, ALogP 3.21, HBA 4, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): CC(C)c1ccccc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: NOXSUCYAECVQSX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.38, ALogP 3.28, HBA 6, HBD 1, PSA 107.77, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)c(C)c1
InChIKey: PJORRHKPBGQQOW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.54, ALogP 3.3, HBA 7, HBD 1, PSA 85.17, QED 0.64
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCOCC1)Oc1ccccc1
InChIKey: KZXKXDGMAASZQV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.38, ALogP 2.24, HBA 5, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): COc1ccccc1Cn1c(CNS(=O)(=O)c2c(C)cc(C)cc2C)nc2cccnc21
InChIKey: ZILGHSUPJSXNQD-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 450.56, ALogP 3.89, HBA 6, HBD 1, PSA 86.11, QED 0.46
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIKey: HWPMMSYTQPSOPP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.51, ALogP 3.11, HBA 5, HBD 1, PSA 100.62, QED 0.72