lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C2(N3CCC4(CC3)C(=O)NCC4c3ccccc3)CCCCC2)cc1
InChIKey: CPFDRWBGJJIFAB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.58, ALogP 5.15, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3ccccc3)CCCCC1)CC2
InChIKey: NIYJVXAHKUYVGS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 388.56, ALogP 4.84, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-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 > 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3F)cn12
InChIKey: XTZMVZVCDOJUJH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 4.63, HBA 5, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccccc3)cn12
InChIKey: GGUWFBJTYKFSCP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 4.17, HBA 5, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): CCNc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: IWELIULLJBIPIQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.62, HBA 6, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: WAFVJSSWBCFXDX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.32, ALogP 4.59, HBA 5, HBD 0, PSA 56.22, QED 0.5
Compound (SMILES): CC(C)c1nnc2ccc(-c3c[nH]nc3-c3cc(F)ccc3F)cn12
InChIKey: XQFBFBBFUGBKRH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 4.19, HBA 4, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChIKey: KDQAABAKXDWYSZ-PNYVAJAMSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3Cl)cn12
InChIKey: DSKANFBRGYWCHD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.79, ALogP 4.97, HBA 5, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: VNZJNPIWZYMGAO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.35, ALogP 4.77, HBA 5, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)s1
InChIKey: CRWJSQKQKOMKTJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor-substrate complex
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 437.93, ALogP 4.2, HBA 6, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)c(O)c1
InChIKey: WAYCNXGAKFXIKA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)O)C3CCCCC3)Cc3ccccc3C2)cc1
InChIKey: UZAYUOPBAIRPKQ-XMMPIXPASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 505.62, ALogP 1.86, HBA 5, HBD 6, PSA 157.4, QED 0.21
Compound (SMILES): Cc1ccc(C)n1-c1cccc(C(=O)O)c1
InChIKey: NJPUZFUOUGTNOV-UHFFFAOYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 215.25, ALogP 2.79, HBA 2, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: VSJXTUFWPAOYLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 686.81, ALogP 6.22, HBA 12, HBD 1, PSA 119.98, QED 0.15
Compound (SMILES): Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1C
InChIKey: SMYYOGPOSZLIIW-LSHDLFTRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.4, ALogP 3.85, HBA 7, HBD 2, PSA 122.65, QED 0.37
Compound (SMILES): CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: WKDDBZZRMADIHU-ZSOIEALJSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 383.39, ALogP 1.47, HBA 6, HBD 2, PSA 143.26, QED 0.61
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)cc1
InChIKey: WNZAIUIEXCYTCY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 215.25, ALogP 2.79, HBA 2, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc1
InChIKey: SWVOLMFAZXVBNL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.35, ALogP 2.62, HBA 6, HBD 0, PSA 113.96, QED 0.63
Compound (SMILES): O=C(O)c1cc(Cl)ccc1-c1ccc(/C=c2\sc3nc(=O)c4c5c(sc4n3c2=O)CCCC5)o1
InChIKey: GMZMCGWDPXYCHY-ZDLGFXPLSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 510.98, ALogP 4.37, HBA 8, HBD 1, PSA 101.88, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccco1)C(C(=O)/C=C/c1ccco1)=C1SCCCS1
InChIKey: CDXRSHKKQZISJY-CDJQDVQCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor-substrate complex
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 372.47, ALogP 4.82, HBA 6, HBD 0, PSA 60.42, QED 0.41
Compound (SMILES): O=C1NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: KPJFDQSBTSOUHJ-YBEGLDIGSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor-substrate complex
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 443.24, ALogP 4.41, HBA 4, HBD 2, PSA 99.85, QED 0.46
Compound (SMILES): CSc1ccc(/C=C2\N=CN(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)C2=O)cc1
InChIKey: KGOACNOBHXCLBC-PXNMLYILSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor-substrate complex
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 451.91, ALogP 2.87, HBA 6, HBD 2, PSA 116.14, QED 0.51
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)o1
InChIKey: JKBUDDSGMWGQDN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 216.24, ALogP 2.96, HBA 2, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): Cc1ccc(C)n1-c1ccc(SCC(=O)O)cc1
InChIKey: DASVXRJADIYRNJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 261.35, ALogP 3.27, HBA 3, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccccc2)n1
InChIKey: KDVGXXBOCUFNTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.29, ALogP 1.83, HBA 6, HBD 0, PSA 99.4, QED 0.63
Compound (SMILES): Cc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIKey: JLRPBEAXLCQKGS-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 317.33, ALogP 2.31, HBA 6, HBD 0, PSA 113.96, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIKey: JNTMAZFVYNDPLB-PEDHHIEDSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 341.45, ALogP 0.97, HBA 4, HBD 3, PSA 112.73, QED 0.61
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(O)cc2)cc1
InChIKey: IPPFWRRJWLCWGK-CCEZHUSRSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 277.31, ALogP 2.46, HBA 5, HBD 2, PSA 105.11, QED 0.84
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CC4)cc12
InChIKey: DFRIQJHMGZBFOM-JOCHJYFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human F2a
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 588.59, ALogP 5.05, HBA 8, HBD 2, PSA 113.65, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: IKSFNOMXHPMYIQ-AWEZNQCLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate by fluorometric analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 344.52, ALogP 3.43, HBA 4, HBD 3, PSA 67.43, QED 0.47
Compound (SMILES): COc1cc(C(=O)O)cc(OC)c1O
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA5A by stopped-flow CO2 hydration assay
Measurement: Ki = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 198.17, ALogP 1.11, HBA 4, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3c(C)cccc13)c(C)n2CC(=O)O
InChIKey: PYCNZTVHCBCNPY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition at rat aldose reductase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 344.41, ALogP 4.87, HBA 3, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2
InChIKey: IOYMPNIPADFRMW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 424.54, ALogP 5.12, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-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 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1CCCCC1(O)c1ccc(F)cc1)CC2
InChIKey: BRKOVFUTTJGJEO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human GlyT2 by radiometric assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.54, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): Cc1cccc(C2(N3CCC4(CC3)C(=O)NCC4c3ccc(F)cc3)CCCCC2)c1
InChIKey: AHHHFIOUWFYJQZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 420.57, ALogP 5.29, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): COc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: PFTJCYRHNKTTTO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 296.41, ALogP 2.88, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3cccc(F)c3)CCCCC1)CC2
InChIKey: CZFHRUYUXGGFNR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 406.55, ALogP 4.98, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: IAUZTOZLTFSMIE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.33, ALogP 3.58, HBA 3, HBD 3, PSA 82.19, QED 0.47
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-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 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3ccc(Cl)cc3)CCCCC1)CC2
InChIKey: YTNXVSXBLIWWTH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 423, ALogP 5.5, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): Cc1ccc(C2(N3CCC4(CC3)C(=O)NCC4c3ccccc3)CCCCC2)cc1
InChIKey: CPFDRWBGJJIFAB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 402.58, ALogP 5.15, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3F)cn12
InChIKey: XTZMVZVCDOJUJH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS0
Assay: Inhibition of P70S6K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 4.63, HBA 5, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccccc3)cn12
InChIKey: GGUWFBJTYKFSCP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS0
Assay: Inhibition of P70S6K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 4.17, HBA 5, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): CCNc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: IWELIULLJBIPIQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS0
Assay: Inhibition of P70S6K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.62, HBA 6, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: WAFVJSSWBCFXDX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS0
Assay: Inhibition of P70S6K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.32, ALogP 4.59, HBA 5, HBD 0, PSA 56.22, QED 0.5
Compound (SMILES): CC(C)c1nnc2ccc(-c3c[nH]nc3-c3cc(F)ccc3F)cn12
InChIKey: XQFBFBBFUGBKRH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS0
Assay: Inhibition of P70S6K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 4.19, HBA 4, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChIKey: KDQAABAKXDWYSZ-PNYVAJAMSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3Cl)cn12
InChIKey: DSKANFBRGYWCHD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS0
Assay: Inhibition of P70S6K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.79, ALogP 4.97, HBA 5, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: VNZJNPIWZYMGAO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS0
Assay: Inhibition of P70S6K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.35, ALogP 4.77, HBA 5, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)c(O)c1
InChIKey: WAYCNXGAKFXIKA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)O)C3CCCCC3)Cc3ccccc3C2)cc1
InChIKey: UZAYUOPBAIRPKQ-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 505.62, ALogP 1.86, HBA 5, HBD 6, PSA 157.4, QED 0.21
Compound (SMILES): Cc1ccc(C)n1-c1cccc(C(=O)O)c1
InChIKey: NJPUZFUOUGTNOV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 1125.7 nM (pChEMBL 5.949999809265137)
Descriptors: MW 215.25, ALogP 2.79, HBA 2, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: VSJXTUFWPAOYLC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 686.81, ALogP 6.22, HBA 12, HBD 1, PSA 119.98, QED 0.15
Compound (SMILES): Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1C
InChIKey: SMYYOGPOSZLIIW-LSHDLFTRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.4, ALogP 3.85, HBA 7, HBD 2, PSA 122.65, QED 0.37
Compound (SMILES): CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: WKDDBZZRMADIHU-ZSOIEALJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor-substrate complex
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 383.39, ALogP 1.47, HBA 6, HBD 2, PSA 143.26, QED 0.61
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)cc1
InChIKey: WNZAIUIEXCYTCY-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 13945 nM (pChEMBL 4.860000133514404)
Descriptors: MW 215.25, ALogP 2.79, HBA 2, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc1
InChIKey: SWVOLMFAZXVBNL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.35, ALogP 2.62, HBA 6, HBD 0, PSA 113.96, QED 0.63
Compound (SMILES): O=C(O)c1cc(Cl)ccc1-c1ccc(/C=c2\sc3nc(=O)c4c5c(sc4n3c2=O)CCCC5)o1
InChIKey: GMZMCGWDPXYCHY-ZDLGFXPLSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibition of human chymotrypsin
Measurement: IC50 = 72600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 510.98, ALogP 4.37, HBA 8, HBD 1, PSA 101.88, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccco1)C(C(=O)/C=C/c1ccco1)=C1SCCCS1
InChIKey: CDXRSHKKQZISJY-CDJQDVQCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 372.47, ALogP 4.82, HBA 6, HBD 0, PSA 60.42, QED 0.41
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)o1
InChIKey: JKBUDDSGMWGQDN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 216.24, ALogP 2.96, HBA 2, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): Cc1ccc(C)n1-c1ccc(SCC(=O)O)cc1
InChIKey: DASVXRJADIYRNJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 261.35, ALogP 3.27, HBA 3, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccccc2)n1
InChIKey: KDVGXXBOCUFNTQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.29, ALogP 1.83, HBA 6, HBD 0, PSA 99.4, QED 0.63
Compound (SMILES): Cc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIKey: JLRPBEAXLCQKGS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.33, ALogP 2.31, HBA 6, HBD 0, PSA 113.96, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIKey: JNTMAZFVYNDPLB-PEDHHIEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig DPP4
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 341.45, ALogP 0.97, HBA 4, HBD 3, PSA 112.73, QED 0.61
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CC4)cc12
InChIKey: DFRIQJHMGZBFOM-JOCHJYFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 588.59, ALogP 5.05, HBA 8, HBD 2, PSA 113.65, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: IKSFNOMXHPMYIQ-AWEZNQCLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 344.52, ALogP 3.43, HBA 4, HBD 3, PSA 67.43, QED 0.47
Compound (SMILES): COc1cc(C(=O)O)cc(OC)c1O
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 by stopped-flow CO2 hydration assay
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 198.17, ALogP 1.11, HBA 4, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3c(C)cccc13)c(C)n2CC(=O)O
InChIKey: PYCNZTVHCBCNPY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 344.41, ALogP 4.87, HBA 3, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-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 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2
InChIKey: IOYMPNIPADFRMW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 424.54, ALogP 5.12, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-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 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1CCCCC1(O)c1ccc(F)cc1)CC2
InChIKey: BRKOVFUTTJGJEO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.54, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): Cc1cccc(C2(N3CCC4(CC3)C(=O)NCC4c3ccc(F)cc3)CCCCC2)c1
InChIKey: AHHHFIOUWFYJQZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.57, ALogP 5.29, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): COc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: PFTJCYRHNKTTTO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 296.41, ALogP 2.88, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: IAUZTOZLTFSMIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 328.33, ALogP 3.58, HBA 3, HBD 3, PSA 82.19, QED 0.47
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-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 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3F)cn12
InChIKey: XTZMVZVCDOJUJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 4.63, HBA 5, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccccc3)cn12
InChIKey: GGUWFBJTYKFSCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 4.17, HBA 5, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): CCNc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: IWELIULLJBIPIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.62, HBA 6, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: WAFVJSSWBCFXDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.32, ALogP 4.59, HBA 5, HBD 0, PSA 56.22, QED 0.5
Compound (SMILES): CC(C)c1nnc2ccc(-c3c[nH]nc3-c3cc(F)ccc3F)cn12
InChIKey: XQFBFBBFUGBKRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 4.19, HBA 4, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChIKey: KDQAABAKXDWYSZ-PNYVAJAMSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3Cl)cn12
InChIKey: DSKANFBRGYWCHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.79, ALogP 4.97, HBA 5, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: VNZJNPIWZYMGAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.35, ALogP 4.77, HBA 5, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)c(O)c1
InChIKey: WAYCNXGAKFXIKA-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)O)C3CCCCC3)Cc3ccccc3C2)cc1
InChIKey: UZAYUOPBAIRPKQ-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 505.62, ALogP 1.86, HBA 5, HBD 6, PSA 157.4, QED 0.21
Compound (SMILES): Cc1ccc(C)n1-c1cccc(C(=O)O)c1
InChIKey: NJPUZFUOUGTNOV-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  2069 nM (pChEMBL 5.684000015258789)
Descriptors: MW 215.25, ALogP 2.79, HBA 2, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: VSJXTUFWPAOYLC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGF1R
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 686.81, ALogP 6.22, HBA 12, HBD 1, PSA 119.98, QED 0.15
Compound (SMILES): Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1C
InChIKey: SMYYOGPOSZLIIW-LSHDLFTRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.4, ALogP 3.85, HBA 7, HBD 2, PSA 122.65, QED 0.37
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)cc1
InChIKey: WNZAIUIEXCYTCY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 215.25, ALogP 2.79, HBA 2, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc1
InChIKey: SWVOLMFAZXVBNL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.35, ALogP 2.62, HBA 6, HBD 0, PSA 113.96, QED 0.63
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)o1
InChIKey: JKBUDDSGMWGQDN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 216.24, ALogP 2.96, HBA 2, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): Cc1ccc(C)n1-c1ccc(SCC(=O)O)cc1
InChIKey: DASVXRJADIYRNJ-UHFFFAOYSA-N
Target: DnaC helicase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AQH7
Assay: Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.35, ALogP 3.27, HBA 3, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccccc2)n1
InChIKey: KDVGXXBOCUFNTQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.29, ALogP 1.83, HBA 6, HBD 0, PSA 99.4, QED 0.63
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CC4)cc12
InChIKey: DFRIQJHMGZBFOM-JOCHJYFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Binding affinity to rabbit F10a
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 588.59, ALogP 5.05, HBA 8, HBD 2, PSA 113.65, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: IKSFNOMXHPMYIQ-AWEZNQCLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorogenic tetrapeptide RHK(Ac)K(Ac) substrate by fluorescence assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 344.52, ALogP 3.43, HBA 4, HBD 3, PSA 67.43, QED 0.47
Compound (SMILES): COc1cc(C(=O)O)cc(OC)c1O
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human CA3 by stopped-flow CO2 hydration assay
Measurement: Ki = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 198.17, ALogP 1.11, HBA 4, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-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 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1CCCCC1(O)c1ccc(F)cc1)CC2
InChIKey: BRKOVFUTTJGJEO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 422.54, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): Cc1cccc(C2(N3CCC4(CC3)C(=O)NCC4c3ccc(F)cc3)CCCCC2)c1
InChIKey: AHHHFIOUWFYJQZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 420.57, ALogP 5.29, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): COc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: PFTJCYRHNKTTTO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 2.88, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: IAUZTOZLTFSMIE-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 328.33, ALogP 3.58, HBA 3, HBD 3, PSA 82.19, QED 0.47
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-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 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3F)cn12
InChIKey: XTZMVZVCDOJUJH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 4.63, HBA 5, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccccc3)cn12
InChIKey: GGUWFBJTYKFSCP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 4.17, HBA 5, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): CCNc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: IWELIULLJBIPIQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.62, HBA 6, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: WAFVJSSWBCFXDX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.32, ALogP 4.59, HBA 5, HBD 0, PSA 56.22, QED 0.5
Compound (SMILES): CC(C)c1nnc2ccc(-c3c[nH]nc3-c3cc(F)ccc3F)cn12
InChIKey: XQFBFBBFUGBKRH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 4.19, HBA 4, HBD 1, PSA 58.87, QED 0.61