lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=S)N/N=C/c1ccccc1OCCSc1ccc(Cl)cc1
InChIKey: XHKYETSPFSDHAH-YBFXNURJSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 365.91, ALogP 3.68, HBA 4, HBD 2, PSA 59.64, QED 0.26
Compound (SMILES): COc1cc2cnc3c(c2cc1OC)C(=O)NC3=O
InChIKey: KTRGYJLQTZDGPX-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.23, ALogP 1.14, HBA 5, HBD 1, PSA 77.52, QED 0.82
Compound (SMILES): O=C1Nc2cc(-c3ccc(O)cc3)ccc2C1=Cc1ccc[nH]1
InChIKey: SDBOIBYRBWPIEL-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 302.33, ALogP 3.88, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): Cc1c(NC2CCC(N)CC2)nc2ccnn2c1Nc1ccc(F)c(Cl)c1
InChIKey: RVONHYLJCYPGQH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK3
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.88, ALogP 4.26, HBA 6, HBD 3, PSA 80.27, QED 0.62
Compound (SMILES): Cc1cccc(-c2cccc3onc(N)c23)c1
InChIKey: ZBQOHMKSDBXJBL-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 224.26, ALogP 3.39, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): COc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2
InChIKey: UOVCGJXDGOGOCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.79, ALogP 4.75, HBA 4, HBD 2, PSA 62.3, QED 0.54
Compound (SMILES): CC1=NC2=C(C(=O)CCC2)C(c2cc3c(cc2Br)OCO3)/C1=C(\O)OCCOC(C)C
InChIKey: HGOOQGKPUKXHGF-BSYVCWPDSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 492.37, ALogP 4.95, HBA 7, HBD 1, PSA 86.58, QED 0.45
Compound (SMILES): NC(COc1cncc(-c2ccc3c(c2)C(=Cc2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1
InChIKey: NWMPVMMGSHXANZ-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 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 436.52, ALogP 4.52, HBA 4, HBD 3, PSA 93.03, QED 0.37
Compound (SMILES): COc1cccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)c1
InChIKey: CYLGCMABIBXHIQ-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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.46, ALogP 4.13, HBA 6, HBD 2, PSA 97.72, QED 0.43
Compound (SMILES): O=c1c(NCc2ccc(Cl)cc2)c(Nc2ccncc2)c1=O
InChIKey: LCKDESRGCHSHHO-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.74, ALogP 2.69, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CN(c1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O)S(C)(=O)=O
InChIKey: MWYKOESKEDEXHN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.47, ALogP 4.06, HBA 4, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): CO/N=C\C(=N\Nc1ccc(OC)cc1)C(=O)c1ccccc1
InChIKey: LKNDICQRZVTUGV-XINTZDSYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.34, ALogP 2.98, HBA 6, HBD 1, PSA 72.28, QED 0.48
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2c(Cl)cccc12
InChIKey: OUORNBBPANSKFS-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.73, ALogP 4.95, HBA 3, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC
InChIKey: QKUQAJZGQJUVIU-VAWYXSNFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.54, ALogP 3.72, HBA 8, HBD 2, PSA 119.51, QED 0.36
Compound (SMILES): CS(=O)(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: CNQGNADBGYCKKV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.93, ALogP 2.95, HBA 6, HBD 3, PSA 112.66, QED 0.55
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cc(C)oc2C)cc1
InChIKey: YHURJBWRKUZKGY-CXUHLZMHSA-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 256.31, ALogP 2.97, HBA 3, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccc(Cl)s1
InChIKey: LPMLLEOMADJENW-LICLKQGHSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.87, ALogP 3.79, HBA 3, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): Cc1ccc2nc(Nc3ccccc3)c(/C=N/O)c(=O)n2c1
InChIKey: WQAMFFJSEXOHTM-RQZCQDPDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.31, ALogP 2.55, HBA 6, HBD 2, PSA 78.99, QED 0.44
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)N/N=C/c1ccc2c(c1)OCO2
InChIKey: XZSAOYKGXIXKNQ-GIJQJNRQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.32, ALogP 1.91, HBA 6, HBD 3, PSA 100.38, QED 0.44
Compound (SMILES): Cc1sc2[nH]c(=O)n3nc(-c4ccncc4)nc3c2c1C
InChIKey: MONUZQWCBUZODF-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 297.34, ALogP 2.31, HBA 6, HBD 1, PSA 75.94, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: IEVNMZBVZZWMDL-LPYMAVHISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.43, ALogP 3.38, HBA 5, HBD 4, PSA 111.02, QED 0.47
Compound (SMILES): Clc1ccc(-c2nc(/C=N/N3CCOCC3)c3ccccn23)cc1
InChIKey: PJVOAZMVIYLJHI-DEDYPNTBSA-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 340.81, ALogP 3.32, HBA 5, HBD 0, PSA 42.13, QED 0.69
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cc2ccc(Cl)cc2)c(O)c1
InChIKey: QIYSLHWAFNWSNV-VCHYOVAHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.76, ALogP 3.05, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): Oc1ccc(/C=N/Nc2nccnc2Cl)cc1
InChIKey: AGLWYFYYLJIZHI-VIZOYTHASA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.67, ALogP 2.28, HBA 5, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(=S)NC2CC3C=CC2C3)cc(OC)c1OC
InChIKey: KTYWYQHDGYWPLM-VXLYETTFSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.47, ALogP 2.48, HBA 5, HBD 2, PSA 64.11, QED 0.35
Compound (SMILES): Cc1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)cc1
InChIKey: IEAMDIHJDSBRHO-VCHYOVAHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.76, ALogP 4.04, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): Nc1ncnc2c1C(=O)Nc1ccccc1N2
InChIKey: NKZVCOXZDFTYPG-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 227.23, ALogP 1.37, HBA 5, HBD 3, PSA 92.93, QED 0.63
Compound (SMILES): Cc1ccc2c(=O)c(/C=N/c3nc[nH]n3)coc2c1
InChIKey: RVWSKRAHTOOZAF-LHHJGKSTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.25, ALogP 1.97, HBA 5, HBD 1, PSA 84.14, QED 0.71
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c3c(N)scc23)cc1
InChIKey: OBKQMYZOTJHQIJ-YSURURNPSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.91, ALogP 3.46, HBA 8, HBD 2, PSA 111.6, QED 0.35
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)C2COc3ccccc3O2)c1O
InChIKey: CMNLICIZQKESAI-ZVBGSRNCSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 12677 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.38, ALogP 0.81, HBA 7, HBD 3, PSA 118.48, QED 0.5
Compound (SMILES): Fc1ccccc1-c1nnc(S)n1/N=C/c1c[nH]c2ccccc12
InChIKey: IXOTZSGJEWBTNQ-KEBDBYFISA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 3.74, HBA 5, HBD 2, PSA 58.86, QED 0.44
Compound (SMILES): Cc1cc2nnc(SCc3cn4ccccc4n3)n2c2ccccc12
InChIKey: QGOIQRQXIWSNJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.43, ALogP 4.13, HBA 6, HBD 0, PSA 47.49, QED 0.46
Compound (SMILES): CCCCCCCCCCCCOc1ccc(NC(=N)N)cc1NC(=N)N
InChIKey: QMMMGQKKOKYDMN-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.55, ALogP 4.6, HBA 3, HBD 6, PSA 133.03, QED 0.16
Compound (SMILES): Cc1cccc2cc(/C=N/NC(=O)c3ccccc3O)c(Cl)nc12
InChIKey: MHCNXCIYIHOJPW-KEBDBYFISA-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 = 5516.06 nM (pChEMBL 5.260000228881836)
Descriptors: MW 339.78, ALogP 3.67, HBA 4, HBD 2, PSA 74.58, QED 0.43
Compound (SMILES): CCOC(=O)/C(=N\Nc1ncnc2ccccc12)c1ccc(OC)cc1
InChIKey: XQDSYNMIJYDVKM-XLNRJJMWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 350.38, ALogP 3.02, HBA 7, HBD 1, PSA 85.7, QED 0.42
Compound (SMILES): CC(C)Cc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2[nH]ccc12
InChIKey: GQVOLDFSBVIZQO-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.9, ALogP 4.39, HBA 5, HBD 2, PSA 66.07, QED 0.68
Compound (SMILES): N#Cc1ncc2nc1OCC(O)C(O)COc1ccc(Cl)cc1NC(=O)N2
InChIKey: RIDCOBPCGROHQY-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.77, ALogP 1.14, HBA 8, HBD 4, PSA 149.62, QED 0.52
Compound (SMILES): Oc1ccccc1/C=N/Nc1ccnc(SCc2ccccc2)n1
InChIKey: ISXOKFUSLJHXNG-UDWIEESQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.42, ALogP 3.92, HBA 6, HBD 2, PSA 70.4, QED 0.31
Compound (SMILES): O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1/C=N/OCc1c(F)cccc1Cl
InChIKey: GPGVQOLLRJUXIH-JBQSXSRFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 536.27, ALogP 3.86, HBA 7, HBD 2, PSA 112.99, QED 0.23
Compound (SMILES): Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1ccccc1
InChIKey: UFLZRXQRCXPMRJ-RDRPBHBLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.56, ALogP 5.38, HBA 7, HBD 0, PSA 77.96, QED 0.26
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@H]2SC1.O
InChIKey: HPRLWADTNARROR-AAUIGXPGSA-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 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 453.46, ALogP -0.54, HBA 10, HBD 4, PSA 184.51, QED 0.23
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1n[nH]cc1Br
InChIKey: HGHXQEAQLCPUAU-AWNIVKPZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.12, ALogP 1.94, HBA 3, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): Nc1ncnc2sc(Br)c(-c3ccc(NC(=O)Cc4cccc(Cl)c4)cc3)c12
InChIKey: KWSZYBNXNYRQCC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 473.78, ALogP 5.54, HBA 5, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c12
InChIKey: RKLGMDOZEOTQEM-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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 429.38, ALogP 5.61, HBA 3, HBD 4, PSA 95.83, QED 0.32
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: GVUYUMAYKHYNJD-VFCFBJKWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 506.63, ALogP 3.5, HBA 6, HBD 1, PSA 91.31, QED 0.35
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cc(Br)c(Br)o1
InChIKey: LZSUOGPQINJTTQ-UFWORHAWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.09, ALogP 4.53, HBA 5, HBD 1, PSA 80.63, QED 0.47
Compound (SMILES): Cc1ccc(Cn2ccs/c2=N\C(=O)CCl)cc1
InChIKey: FNVXAXAJLFXSKP-SQFISAMPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.78, ALogP 2.57, HBA 3, HBD 0, PSA 34.36, QED 0.8
Compound (SMILES): CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HKSZLNNOFSGOKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): Cc1cc(Sc2nnc(/N=C/N(C)C)s2)c2ccccc2n1
InChIKey: TUKHBNWSNXWSSM-CXUHLZMHSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 329.45, ALogP 3.77, HBA 6, HBD 0, PSA 54.27, QED 0.54
Compound (SMILES): CC(/N=C/c1cccc(O)c1O)c1ccccc1
InChIKey: OMHHMEACXZKMLK-MHWRWJLKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 3.28, HBA 3, HBD 2, PSA 52.82, QED 0.64
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1OCC(O)CO
InChIKey: GKYOHKSBYDSKLB-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 611.69, ALogP 4.86, HBA 9, HBD 4, PSA 121.75, QED 0.19
Compound (SMILES): COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): COCCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: LKBPMKXJBSTBQF-QOCHGBHMSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 482.01, ALogP 3.61, HBA 7, HBD 1, PSA 103.75, QED 0.47
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)n1
InChIKey: UMPMPTDXQXWJHT-CCYMZYIRSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 3696 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1306.78
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1F
InChIKey: QAJPIJHWTGPUNZ-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.74, ALogP 2.61, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): Nc1nnnn1/N=C/c1cc(Cl)ccc1O
InChIKey: WCGJNCYZQXYLMQ-NYYWCZLTSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 38810 nM (pChEMBL 4.409999847412109)
Descriptors: MW 238.64, ALogP 0.5, HBA 7, HBD 2, PSA 102.21, QED 0.74
Compound (SMILES): CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)C23C(=O)NC(CC(C)C)C3C1C
InChIKey: GCIKKGSNXSCKCP-HUKVCQRGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.55, ALogP 2.93, HBA 4, HBD 3, PSA 86.63, QED 0.49
Compound (SMILES): Cn1ncc2c1CCCC2=O
InChIKey: PWZFWKUHDMFIAL-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 150.18, ALogP 0.94, HBA 3, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): NC(COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: LHQWPYOYDRVMFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.48, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CNc2cccc3ccccc23)c1O
InChIKey: KLKTZJFZTOJGSK-ZVHZXABRSA-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 359.43, ALogP 3.84, HBA 4, HBD 3, PSA 73.72, QED 0.34
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1O
InChIKey: JKRZSCQGSNCRTB-GIJQJNRQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.37, ALogP 3.29, HBA 7, HBD 2, PSA 114.06, QED 0.41
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2cc(OC(F)F)ccc12
InChIKey: FPLAQCFCGCSDRB-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.29, ALogP 4.89, HBA 4, HBD 2, PSA 76.14, QED 0.61
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1CSc1nc2ccccc2s1
InChIKey: YFDYWUNNRISKGH-DHRITJCHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468, ALogP 6.01, HBA 6, HBD 1, PSA 63.58, QED 0.21
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cn(C)c2ccccc12
InChIKey: CDWYVXZYDVZFNN-WSDLNYQXSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.4, ALogP 3.91, HBA 5, HBD 1, PSA 72.42, QED 0.44
Compound (SMILES): O=c1nc2s/c(=C\c3ccco3)c(=O)n2nc1Cc1ccc(F)cc1
InChIKey: PNUYOVOKTRHKTH-ZROIWOOFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.35, ALogP 1.38, HBA 7, HBD 0, PSA 77.47, QED 0.55
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1
InChIKey: RYPSHIKTUMWAKM-YOHPGSQMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1306.78
Compound (SMILES): CCn1c(O)c(/C=N/N=C/c2ccccc2)c2ccc(C3=NNC(=O)CC3)cc21
InChIKey: JCWCUPNPWLPLTN-RNIAWFEPSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.44, ALogP 3.43, HBA 6, HBD 2, PSA 91.34, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIKey: ILXKTEYFYKTCDZ-YDZHTSKRSA-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 385.38, ALogP 3.9, HBA 5, HBD 2, PSA 113.28, QED 0.31
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)c1ccccc1F
InChIKey: VSIQBMYZUHVTDC-ZTPOPNGFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.19, ALogP 3.98, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): CNc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1ccc2c(c1)OCO2
InChIKey: AIUHEKMBOKJZTM-VOTSOKGWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.32, ALogP 3.17, HBA 7, HBD 2, PSA 102.73, QED 0.36
Compound (SMILES): C/C(=N\NC(=S)Nc1ccc(F)cc1)C1CC1
InChIKey: OVZJWODREFQSFQ-OVCLIPMQSA-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 251.33, ALogP 2.9, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): Br.CCOc1ccc(/N=c2\scc(-c3ccc(OC)cc3)n2CCO)cc1
InChIKey: SEWOLCUZNIDKDC-CFRCJOIHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.47, ALogP 3.85, HBA 6, HBD 1, PSA 55.98, QED 0.69
Compound (SMILES): CNc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)CCN2
InChIKey: XAYDUCQADQTDGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.44, ALogP 5.12, HBA 6, HBD 4, PSA 103.33, QED 0.44
Compound (SMILES): O=C(N/N=C/c1cn(Cc2cccc(F)c2)c2ccccc12)c1cc(O)cc(O)c1
InChIKey: WVVKNKDBZMZCCR-BRJLIKDPSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684, AID488861]
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 403.41, ALogP 4, HBA 5, HBD 3, PSA 86.85, QED 0.35
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccccc3C)ccc21
InChIKey: NYLXNQHCXNOBQX-BUVRLJJBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 4.89, HBA 3, HBD 1, PSA 46.39, QED 0.41
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccccc1
InChIKey: QOYVZPARARWRIW-FYJGNVAPSA-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 362.39, ALogP 3.77, HBA 5, HBD 1, PSA 89.53, QED 0.43
Compound (SMILES): Cc1ccsc1/C=N/c1ccc(O)cc1
InChIKey: TUBHKLACJAIFEO-MDWZMJQESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 217.29, ALogP 3.51, HBA 3, HBD 1, PSA 32.59, QED 0.77
Compound (SMILES): COC(=O)c1c(N)nc2ccccn12
InChIKey: HWBWADPFWYTSBY-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 191.19, ALogP 0.7, HBA 5, HBD 1, PSA 69.62, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccn1
InChIKey: KIEFRRZUZZNWHT-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 301.35, ALogP 4.37, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1ccc(Br)cc1
InChIKey: DSIQURWTWFNELP-CAOOACKPSA-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 = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 353.6, ALogP 3.57, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): CC1=CC=CN2C(=O)C(=C\c3sc(S)nc3O)/C(=N/CCCN3CCOCC3)N=C12
InChIKey: CMHQEIAKIOUHDD-NUOPWSFOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.57, ALogP 2.36, HBA 8, HBD 2, PSA 90.62, QED 0.41
Compound (SMILES): Clc1ccc(/C=N/N=C(/Nc2ccccc2)c2ccccn2)c(Cl)c1
InChIKey: HMNFZOLNAVJCNT-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.26, ALogP 5.28, HBA 3, HBD 1, PSA 49.64, QED 0.39
Compound (SMILES): Cc1nc(N/N=C/c2ccccn2)sc1C
InChIKey: GDYAVYJLJLYVII-NTUHNPAUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.31, ALogP 2.6, HBA 5, HBD 1, PSA 50.17, QED 0.65
Compound (SMILES): CCCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: NXMNIEIGVVZHNL-GXDHUFHOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.31, ALogP 3, HBA 5, HBD 1, PSA 97.74, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/C(Br)=C/c3ccccc3)[nH]n2)o1
InChIKey: NECFKNBGKKRENB-ABMAFKSBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.25, ALogP 4.13, HBA 4, HBD 2, PSA 83.28, QED 0.5
Compound (SMILES): N/C(=N\N=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)N[N+](=O)[O-]
InChIKey: BZTOOBISHURJRM-UUASQNMZSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 26115 nM (pChEMBL 4.579999923706055)
Descriptors: MW 333.26, ALogP 0.78, HBA 7, HBD 4, PSA 176.58, QED 0.27
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc2ccccc2[nH]1
InChIKey: WMGYROGJPCUNSD-VCHYOVAHSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 289.34, ALogP 3.8, HBA 3, HBD 3, PSA 68.86, QED 0.4
Compound (SMILES): CCOC(=O)Cc1nc2c(N)cccc2[nH]1
InChIKey: KRWXTTZXSCKDAP-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 219.24, ALogP 1.25, HBA 4, HBD 2, PSA 81, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccco3)c2=O)=C(C(=O)OC)C1c1ccco1
InChIKey: WATFBQSYVIEBNL-JLHYYAGUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.45, ALogP 0.74, HBA 10, HBD 1, PSA 126.9, QED 0.57
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2ccccc12
InChIKey: LNIDFQVRZCDVBI-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.28, ALogP 2.67, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): Cn1ccc2c(-c3ccccc3F)nc(N(C(N)=O)c3c(F)cccc3F)nc21
InChIKey: DZLANNZPSHAHPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.36, ALogP 4.27, HBA 4, HBD 1, PSA 77.04, QED 0.56
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(C(=O)Nc6ccccc6F)c5)nc5ccccn45)n3)cc2)CC1
InChIKey: CPVBDWFSIXDJER-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 612.71, ALogP 6.74, HBA 8, HBD 2, PSA 90.69, QED 0.2
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2cc(Cl)ccc12
InChIKey: JUTMUSMWCYHBGU-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.73, ALogP 4.95, HBA 3, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OCC)C1c1ccco1
InChIKey: QRJQWUOFHYSSJS-KAMYIIQDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.48, ALogP 1.13, HBA 10, HBD 1, PSA 126.9, QED 0.55
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)Nc1ccc2[nH]ncc2c1
InChIKey: MTYMWGNJKDHWGN-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 335.19, ALogP 4.19, HBA 2, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2cc(F)c(F)cc12
InChIKey: VJKJKZOWXJKSSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.27, ALogP 4.57, HBA 3, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): CC1=CC(=O)C(C(C)C)=C/C1=N/OS(=O)(=O)c1ccccc1
InChIKey: LUPHIZIYPWXHSF-ICFOKQHNSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.38, ALogP 2.86, HBA 5, HBD 0, PSA 72.8, QED 0.63