lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIKey: WEAJZXNPAWBCOA-INIZCTEOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Caliper Mobility-Shift Assay: To a 96-well plate, 20 μL, of 10 μM FL-cGMP as the substrate was added; then 1 μL, of solution of the compound in DMSO or DMSO solution without compound was added, and then 29 μL of 1.38 ng/μL PDE-5A enzyme buffer (100 mM Hepes pH 7.5, 5 mM MgCl2, 0.002% Brij-35) was added. The maximum final concentration of the compound was 10 μM. The plate was incubated at 30° C. for 1 h, and 20 μL of 70 μM EDTA was then added to stop the reaction. 26 μL of solution of each well was transferred to a 384-well plate.
Measurement: IC50 = 12.53 nM (pChEMBL 7.900000095367432)
Descriptors: MW 483.96, ALogP 2.43, HBA 9, HBD 3, PSA 125.39, QED 0.42
Compound (SMILES): CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: WSNODXPBBALQOF-VEJSHDCNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.54, ALogP 4.68, HBA 5, HBD 2, PSA 75.99, QED 0.27
Compound (SMILES): Cc1cccc(-c2[nH]c(-c3ccnc(N)n3)cc2C(N)=O)c1C
InChIKey: JJJSCYSPSKBQAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.36, ALogP 2.44, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: APUCFXHENVUXCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.43, ALogP 4.3, HBA 3, HBD 3, PSA 83.8, QED 0.51
Compound (SMILES): COCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: HBZTVQKHXVDIDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 302.77, ALogP 3.34, HBA 4, HBD 2, PSA 62.83, QED 0.56
Compound (SMILES): CC(C)(c1cc(Br)c(O)c(I)c1)c1cc(Br)c(O)c(I)c1
InChIKey: TWZVBMXTDSNZLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 637.87, ALogP 6.16, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(OC)cc2O)nc1
InChIKey: HULXYYVBZIOKMK-DEDYPNTBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.48, ALogP 2.66, HBA 7, HBD 2, PSA 104.12, QED 0.53
Compound (SMILES): COc1ccc(Nc2nccc(Nc3c(NC(C)C(C)(C)C)c(=O)c3=O)n2)cc1OC
InChIKey: RKKIDHHGKNGTQI-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 425.49, ALogP 3.42, HBA 9, HBD 3, PSA 114.47, QED 0.47
Compound (SMILES): CCOC(=O)/C=C(\C)Sc1cc(O)c2ccccc2c1O
InChIKey: ZWPCTBYNLWBREY-CSKARUKUSA-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.37, ALogP 3.81, HBA 5, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c(C(F)(F)F)c1
InChIKey: IHGUHCPMDSTTIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.31, ALogP 4.91, HBA 4, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CC/N=c1\scc(-c2cccs2)n1/N=C/c1cc(OC)ccc1O
InChIKey: OWOYGCFFKYXLAG-PRUPWKLTSA-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 359.48, ALogP 3.8, HBA 7, HBD 1, PSA 59.11, QED 0.7
Compound (SMILES): CNCC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: NKEUPUJTVALZIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.56, ALogP 5.07, HBA 5, HBD 4, PSA 92.07, QED 0.33
Compound (SMILES): O=C(N/N=C/c1ccoc1)c1cc(O)cc(O)c1
InChIKey: JLQRYFLMVCLQEL-AWNIVKPZSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 246.22, ALogP 1.45, HBA 5, HBD 3, PSA 95.06, QED 0.56
Compound (SMILES): Cc1ccc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2c1
InChIKey: YEKVTSRZMPLPFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.31, ALogP 4.6, HBA 3, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ZGZFHMRTHMBODP-WOJGMQOQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.75, ALogP 2.82, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): CN1CCc2c(sc(/N=C/c3c[nH]c4ccccc34)c2C#N)C1
InChIKey: ZZRNSKNKGXSBFS-UFFVCSGVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.42, ALogP 3.84, HBA 4, HBD 1, PSA 55.18, QED 0.73
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)c1O
InChIKey: DGLXRWSEVVONPC-SRZZPIQSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.39, ALogP 2.65, HBA 5, HBD 3, PSA 99.6, QED 0.49
Compound (SMILES): Cc1ccc(C/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)cc1
InChIKey: RYQXNVNRWDONGY-AWQFTUOYSA-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 377.67, ALogP 5.22, HBA 2, HBD 2, PSA 48.38, QED 0.6
Compound (SMILES): O=C(NCc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: CKDGJQLBXUOVSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 278.29, ALogP 2.37, HBA 5, HBD 2, PSA 97.16, QED 0.66
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccco1
InChIKey: BZPVJMZUXXJLAP-UKTHLTGXSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 245.24, ALogP 3.02, HBA 5, HBD 1, PSA 80.67, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIKey: PYXQMJSGJIJHJT-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.52, ALogP 5.3, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C\c2cccn2-c2ccccc2)nc1
InChIKey: AQMVXDKCKLFNEC-PDGQHHTCSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.31, ALogP 3.23, HBA 6, HBD 1, PSA 85.35, QED 0.45
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cncc21
InChIKey: XCHWBXBDZRJVDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.4, ALogP 4.88, HBA 5, HBD 3, PSA 97.86, QED 0.43
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(SC(F)F)cc2)o1
InChIKey: NQVIVKASMXXLDN-REZTVBANSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.38, ALogP 3.43, HBA 4, HBD 2, PSA 63.55, QED 0.38
Compound (SMILES): CC1=CN2CC(=O)NN=C2C=C1
InChIKey: WFHNZLFPQCGIRS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 163.18, ALogP 0.21, HBA 3, HBD 1, PSA 44.7, QED 0.55
Compound (SMILES): NC(=O)c1cc2c(Oc3cccc(F)c3)cncc2s1
InChIKey: TZSJMSZEKQGCBI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.3, ALogP 3.33, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): CS(=O)(=O)NCCOc1cncc(-c2ccc3cnccc3c2)c1
InChIKey: TWCARTFPHQNBPF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.41, ALogP 2.22, HBA 5, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccccc2)cc1
InChIKey: DWXAPYADWDBIII-SFQUDFHCSA-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 267.33, ALogP 2.52, HBA 3, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1sc2ccccc2c1Cl
InChIKey: HTQZYIIYSDEKEQ-GIJQJNRQSA-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 315.79, ALogP 3.71, HBA 4, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): COC(=O)C(C(C)=O)C1=C/C(=N\S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O
InChIKey: FZLHLVFJKMISJL-FCDQGJHFSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.46, ALogP 2.67, HBA 6, HBD 0, PSA 106.94, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2cccc(OCC(=O)O)c2)n1
InChIKey: LQRBZQWMQBTWDI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.51, ALogP 4.61, HBA 6, HBD 2, PSA 110.52, QED 0.3
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cncc(Br)c2)cc([N+](=O)[O-])c1O
InChIKey: YDJYOAVXGQCPNH-YAXRCOADSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9660 nM (pChEMBL 5.014999866485596)
Descriptors: MW 395.17, ALogP 2.23, HBA 7, HBD 2, PSA 126.95, QED 0.45
Compound (SMILES): O=C(NC(CO)c1ccccc1)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIKey: OEEGUWWPGAZRIJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROS1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.43, ALogP 3.1, HBA 3, HBD 3, PSA 81.25, QED 0.67
Compound (SMILES): CN(C)CCCN(C)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: KDLLVDABAMKMLD-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 526.69, ALogP 5.99, HBA 5, HBD 2, PSA 82.5, QED 0.3
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIKey: WEAJZXNPAWBCOA-INIZCTEOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Caliper Mobility-Shift Assay: To a 96-well plate, 20 μL, of 10 μM FL-cGMP as the substrate was added; then 1 μL, of solution of the compound in DMSO or DMSO solution without compound was added, and then 29 μL of 1.38 ng/μL PDE-5A enzyme buffer (100 mM Hepes pH 7.5, 5 mM MgCl2, 0.002% Brij-35) was added. The maximum final concentration of the compound was 10 μM. The plate was incubated at 30° C. for 1 h, and 20 μL of 70 μM EDTA was then added to stop the reaction. 26 μL of solution of each well was transferred to a 384-well plate.
Measurement: IC50 = 10.77 nM (pChEMBL 7.96999979019165)
Descriptors: MW 483.96, ALogP 2.43, HBA 9, HBD 3, PSA 125.39, QED 0.42
Compound (SMILES): CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: WSNODXPBBALQOF-VEJSHDCNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.54, ALogP 4.68, HBA 5, HBD 2, PSA 75.99, QED 0.27
Compound (SMILES): Cc1cccc(-c2[nH]c(-c3ccnc(N)n3)cc2C(N)=O)c1C
InChIKey: JJJSCYSPSKBQAX-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.36, ALogP 2.44, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: APUCFXHENVUXCY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.43, ALogP 4.3, HBA 3, HBD 3, PSA 83.8, QED 0.51
Compound (SMILES): CC(C)(c1cc(Br)c(O)c(I)c1)c1cc(Br)c(O)c(I)c1
InChIKey: TWZVBMXTDSNZLS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 637.87, ALogP 6.16, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): COc1ccc(Nc2nccc(Nc3c(NC(C)C(C)(C)C)c(=O)c3=O)n2)cc1OC
InChIKey: RKKIDHHGKNGTQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 425.49, ALogP 3.42, HBA 9, HBD 3, PSA 114.47, QED 0.47
Compound (SMILES): CCOC(=O)/C=C(\C)Sc1cc(O)c2ccccc2c1O
InChIKey: ZWPCTBYNLWBREY-CSKARUKUSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.37, ALogP 3.81, HBA 5, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c(C(F)(F)F)c1
InChIKey: IHGUHCPMDSTTIW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 411.31, ALogP 4.91, HBA 4, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CC/N=c1\scc(-c2cccs2)n1/N=C/c1cc(OC)ccc1O
InChIKey: OWOYGCFFKYXLAG-PRUPWKLTSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.48, ALogP 3.8, HBA 7, HBD 1, PSA 59.11, QED 0.7
Compound (SMILES): CNCC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: NKEUPUJTVALZIK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 441.56, ALogP 5.07, HBA 5, HBD 4, PSA 92.07, QED 0.33
Compound (SMILES): O=C(N/N=C/c1ccoc1)c1cc(O)cc(O)c1
InChIKey: JLQRYFLMVCLQEL-AWNIVKPZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 246.22, ALogP 1.45, HBA 5, HBD 3, PSA 95.06, QED 0.56
Compound (SMILES): Cc1ccc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2c1
InChIKey: YEKVTSRZMPLPFK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.31, ALogP 4.6, HBA 3, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ZGZFHMRTHMBODP-WOJGMQOQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.75, ALogP 2.82, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)c1O
InChIKey: DGLXRWSEVVONPC-SRZZPIQSSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 362.39, ALogP 2.65, HBA 5, HBD 3, PSA 99.6, QED 0.49
Compound (SMILES): Cc1ccc(C/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)cc1
InChIKey: RYQXNVNRWDONGY-AWQFTUOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.67, ALogP 5.22, HBA 2, HBD 2, PSA 48.38, QED 0.6
Compound (SMILES): O=C(NCc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: CKDGJQLBXUOVSI-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.29, ALogP 2.37, HBA 5, HBD 2, PSA 97.16, QED 0.66
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccco1
InChIKey: BZPVJMZUXXJLAP-UKTHLTGXSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 245.24, ALogP 3.02, HBA 5, HBD 1, PSA 80.67, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIKey: PYXQMJSGJIJHJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.52, ALogP 5.3, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C\c2cccn2-c2ccccc2)nc1
InChIKey: AQMVXDKCKLFNEC-PDGQHHTCSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 307.31, ALogP 3.23, HBA 6, HBD 1, PSA 85.35, QED 0.45
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cncc21
InChIKey: XCHWBXBDZRJVDP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.4, ALogP 4.88, HBA 5, HBD 3, PSA 97.86, QED 0.43
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(SC(F)F)cc2)o1
InChIKey: NQVIVKASMXXLDN-REZTVBANSA-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 327.38, ALogP 3.43, HBA 4, HBD 2, PSA 63.55, QED 0.38
Compound (SMILES): CC1=CN2CC(=O)NN=C2C=C1
InChIKey: WFHNZLFPQCGIRS-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 163.18, ALogP 0.21, HBA 3, HBD 1, PSA 44.7, QED 0.55
Compound (SMILES): NC(=O)c1cc2c(Oc3cccc(F)c3)cncc2s1
InChIKey: TZSJMSZEKQGCBI-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.3, ALogP 3.33, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): CS(=O)(=O)NCCOc1cncc(-c2ccc3cnccc3c2)c1
InChIKey: TWCARTFPHQNBPF-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.41, ALogP 2.22, HBA 5, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccccc2)cc1
InChIKey: DWXAPYADWDBIII-SFQUDFHCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.33, ALogP 2.52, HBA 3, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1sc2ccccc2c1Cl
InChIKey: HTQZYIIYSDEKEQ-GIJQJNRQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.79, ALogP 3.71, HBA 4, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): COC(=O)C(C(C)=O)C1=C/C(=N\S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O
InChIKey: FZLHLVFJKMISJL-FCDQGJHFSA-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.46, ALogP 2.67, HBA 6, HBD 0, PSA 106.94, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2cccc(OCC(=O)O)c2)n1
InChIKey: LQRBZQWMQBTWDI-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.51, ALogP 4.61, HBA 6, HBD 2, PSA 110.52, QED 0.3
Compound (SMILES): O=C(NC(CO)c1ccccc1)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIKey: OEEGUWWPGAZRIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.43, ALogP 3.1, HBA 3, HBD 3, PSA 81.25, QED 0.67
Compound (SMILES): CN(C)CCCN(C)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: KDLLVDABAMKMLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 526.69, ALogP 5.99, HBA 5, HBD 2, PSA 82.5, QED 0.3
Compound (SMILES): CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: WSNODXPBBALQOF-VEJSHDCNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.54, ALogP 4.68, HBA 5, HBD 2, PSA 75.99, QED 0.27
Compound (SMILES): Cc1cccc(-c2[nH]c(-c3ccnc(N)n3)cc2C(N)=O)c1C
InChIKey: JJJSCYSPSKBQAX-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.36, ALogP 2.44, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: APUCFXHENVUXCY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 356.43, ALogP 4.3, HBA 3, HBD 3, PSA 83.8, QED 0.51
Compound (SMILES): CC(C)(c1cc(Br)c(O)c(I)c1)c1cc(Br)c(O)c(I)c1
InChIKey: TWZVBMXTDSNZLS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 637.87, ALogP 6.16, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): COc1ccc(Nc2nccc(Nc3c(NC(C)C(C)(C)C)c(=O)c3=O)n2)cc1OC
InChIKey: RKKIDHHGKNGTQI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.49, ALogP 3.42, HBA 9, HBD 3, PSA 114.47, QED 0.47
Compound (SMILES): CCOC(=O)/C=C(\C)Sc1cc(O)c2ccccc2c1O
InChIKey: ZWPCTBYNLWBREY-CSKARUKUSA-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 = 10475.07 nM (pChEMBL 4.980000019073486)
Descriptors: MW 304.37, ALogP 3.81, HBA 5, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c(C(F)(F)F)c1
InChIKey: IHGUHCPMDSTTIW-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.31, ALogP 4.91, HBA 4, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CC/N=c1\scc(-c2cccs2)n1/N=C/c1cc(OC)ccc1O
InChIKey: OWOYGCFFKYXLAG-PRUPWKLTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.48, ALogP 3.8, HBA 7, HBD 1, PSA 59.11, QED 0.7
Compound (SMILES): CNCC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: NKEUPUJTVALZIK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.56, ALogP 5.07, HBA 5, HBD 4, PSA 92.07, QED 0.33
Compound (SMILES): Cc1ccc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2c1
InChIKey: YEKVTSRZMPLPFK-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.31, ALogP 4.6, HBA 3, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ZGZFHMRTHMBODP-WOJGMQOQSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.75, ALogP 2.82, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)c1O
InChIKey: DGLXRWSEVVONPC-SRZZPIQSSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 362.39, ALogP 2.65, HBA 5, HBD 3, PSA 99.6, QED 0.49
Compound (SMILES): Cc1ccc(C/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)cc1
InChIKey: RYQXNVNRWDONGY-AWQFTUOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 22950 nM (pChEMBL 4.639999866485596)
Descriptors: MW 377.67, ALogP 5.22, HBA 2, HBD 2, PSA 48.38, QED 0.6
Compound (SMILES): O=C(NCc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: CKDGJQLBXUOVSI-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.29, ALogP 2.37, HBA 5, HBD 2, PSA 97.16, QED 0.66
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccco1
InChIKey: BZPVJMZUXXJLAP-UKTHLTGXSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 245.24, ALogP 3.02, HBA 5, HBD 1, PSA 80.67, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIKey: PYXQMJSGJIJHJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.52, ALogP 5.3, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C\c2cccn2-c2ccccc2)nc1
InChIKey: AQMVXDKCKLFNEC-PDGQHHTCSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 307.31, ALogP 3.23, HBA 6, HBD 1, PSA 85.35, QED 0.45
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cncc21
InChIKey: XCHWBXBDZRJVDP-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.4, ALogP 4.88, HBA 5, HBD 3, PSA 97.86, QED 0.43
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(SC(F)F)cc2)o1
InChIKey: NQVIVKASMXXLDN-REZTVBANSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.38, ALogP 3.43, HBA 4, HBD 2, PSA 63.55, QED 0.38
Compound (SMILES): CC1=CN2CC(=O)NN=C2C=C1
InChIKey: WFHNZLFPQCGIRS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 163.18, ALogP 0.21, HBA 3, HBD 1, PSA 44.7, QED 0.55
Compound (SMILES): NC(=O)c1cc2c(Oc3cccc(F)c3)cncc2s1
InChIKey: TZSJMSZEKQGCBI-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SLK
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 288.3, ALogP 3.33, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): CS(=O)(=O)NCCOc1cncc(-c2ccc3cnccc3c2)c1
InChIKey: TWCARTFPHQNBPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.41, ALogP 2.22, HBA 5, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccccc2)cc1
InChIKey: DWXAPYADWDBIII-SFQUDFHCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.33, ALogP 2.52, HBA 3, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1sc2ccccc2c1Cl
InChIKey: HTQZYIIYSDEKEQ-GIJQJNRQSA-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 315.79, ALogP 3.71, HBA 4, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): COC(=O)C(C(C)=O)C1=C/C(=N\S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O
InChIKey: FZLHLVFJKMISJL-FCDQGJHFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 425.46, ALogP 2.67, HBA 6, HBD 0, PSA 106.94, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2cccc(OCC(=O)O)c2)n1
InChIKey: LQRBZQWMQBTWDI-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 471.51, ALogP 4.61, HBA 6, HBD 2, PSA 110.52, QED 0.3
Compound (SMILES): O=C(NC(CO)c1ccccc1)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIKey: OEEGUWWPGAZRIJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYK2
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.43, ALogP 3.1, HBA 3, HBD 3, PSA 81.25, QED 0.67
Compound (SMILES): CN(C)CCCN(C)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: KDLLVDABAMKMLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 526.69, ALogP 5.99, HBA 5, HBD 2, PSA 82.5, QED 0.3
Compound (SMILES): CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: WSNODXPBBALQOF-VEJSHDCNSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.54, ALogP 4.68, HBA 5, HBD 2, PSA 75.99, QED 0.27
Compound (SMILES): Cc1cccc(-c2[nH]c(-c3ccnc(N)n3)cc2C(N)=O)c1C
InChIKey: JJJSCYSPSKBQAX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.36, ALogP 2.44, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: APUCFXHENVUXCY-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.43, ALogP 4.3, HBA 3, HBD 3, PSA 83.8, QED 0.51
Compound (SMILES): CC(C)(c1cc(Br)c(O)c(I)c1)c1cc(Br)c(O)c(I)c1
InChIKey: TWZVBMXTDSNZLS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 637.87, ALogP 6.16, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): COc1ccc(Nc2nccc(Nc3c(NC(C)C(C)(C)C)c(=O)c3=O)n2)cc1OC
InChIKey: RKKIDHHGKNGTQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.49, ALogP 3.42, HBA 9, HBD 3, PSA 114.47, QED 0.47
Compound (SMILES): CCOC(=O)/C=C(\C)Sc1cc(O)c2ccccc2c1O
InChIKey: ZWPCTBYNLWBREY-CSKARUKUSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.37, ALogP 3.81, HBA 5, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c(C(F)(F)F)c1
InChIKey: IHGUHCPMDSTTIW-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.31, ALogP 4.91, HBA 4, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CC/N=c1\scc(-c2cccs2)n1/N=C/c1cc(OC)ccc1O
InChIKey: OWOYGCFFKYXLAG-PRUPWKLTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.48, ALogP 3.8, HBA 7, HBD 1, PSA 59.11, QED 0.7
Compound (SMILES): CNCC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: NKEUPUJTVALZIK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 441.56, ALogP 5.07, HBA 5, HBD 4, PSA 92.07, QED 0.33
Compound (SMILES): Cc1ccc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2c1
InChIKey: YEKVTSRZMPLPFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.31, ALogP 4.6, HBA 3, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ZGZFHMRTHMBODP-WOJGMQOQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.75, ALogP 2.82, HBA 3, HBD 1, PSA 54.35, QED 0.69