lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(CC5CCOCC5)c4n3)cc2)CC1
InChIKey: SOSUWWIDVHAAJV-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.59, ALogP 4.13, HBA 7, HBD 1, PSA 58.45, QED 0.63
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OCCO)nc2N1C1CCCC1
InChIKey: JIFQKOIYENHWGM-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 5765 nM (pChEMBL 5.239999771118164)
Descriptors: MW 544.1, ALogP 3.5, HBA 9, HBD 2, PSA 97.3, QED 0.52
Compound (SMILES): CN1CCC(Nc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: PRXUWGOLMWMTQI-DIVCQZSQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 632.65, ALogP 7.86, HBA 7, HBD 3, PSA 78.24, QED 0.19
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(Cl)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: YVIWAEHUZYMEMJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused human PPAR-gamma transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 416.91, ALogP 4.64, HBA 3, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): O=c1c(NCCc2cccs2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: TVWONVWBECUXAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Negative allosteric modulation of CD-1 mouse CB1 receptor extracted from cerebellum membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 332.81, ALogP 3.4, HBA 5, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=C(c1ccc(NC(=S)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1)N1CCC[C@H]1CO
InChIKey: UUMNNQDPTFAARA-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 123.3 nM (pChEMBL 6.909999847412109)
Descriptors: MW 604.74, ALogP 2.62, HBA 10, HBD 3, PSA 128.21, QED 0.34
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCC(=O)NO
InChIKey: VVTQLWWNGJZVCY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus expression system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.44, ALogP 3.33, HBA 5, HBD 3, PSA 83.48, QED 0.43
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)C(O)c1ccc(Cl)c(Cl)c1
InChIKey: SQJPCTAGKZBIIZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged full-length recombinant human PIK3CD/PIK3R1 extracted from baculovirus expression system incubated for 1 hr by FRET assay
Measurement: IC50 > 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 524.33, ALogP 4.83, HBA 6, HBD 3, PSA 105.54, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3cccc(C#N)c3)cs2)c1
InChIKey: PWYXRYKVMKYUSX-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 397.48, ALogP 3.91, HBA 5, HBD 2, PSA 99.06, QED 0.68
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl
InChIKey: WHFUFGYNFNBQQP-BJMVGYQFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 537.45, ALogP 5.77, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): CCN1CCCCCN2/C(=N/S(=O)(=O)c3ccc(O)c(c3)C1=O)Sc1c(Cl)ccc(O)c12.Cl
InChIKey: ITQFQIHYRROSPR-VZXGSGAOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 496.01, ALogP 4.05, HBA 7, HBD 2, PSA 110.51, QED 0.61
Compound (SMILES): Cn1nnc(-c2c(CC(=O)N(C3CC4(CC4)C3)[C@@H](C(=O)NC34CC(C)(C3)C4)c3ccccc3Cl)cnn2C)n1
InChIKey: VISPMBIEPDUAHZ-JJKUMZFKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome using dextrometorphan as substrate incubated for 30 mins by LC-MS/MS analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 549.08, ALogP 3.38, HBA 8, HBD 1, PSA 110.83, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccccc43)C(=O)N2C2CC2)cc1
InChIKey: MLHUUOLCASLXHL-XTRLNYPVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human Carbonic anhydrase IX catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 440.51, ALogP 2.42, HBA 6, HBD 2, PSA 121.93, QED 0.71
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCC(=O)[C@@H]3CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C4CCCCC4)C(=O)N3)C(N)=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIKey: WNJSYTIXYOFSLF-OVDHFAKBSA-O
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Competitive binding affinity to human Integrin alphaVbeta6 incubated for 1 hrs in presence of LPA of TGF-beta1 by ELISA based spectrophotometric analysis
Measurement: IC50 = 7.63 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1387.76
Compound (SMILES): CC1=C([N+](=O)[O-])C(c2ccc(F)c(F)c2)N=C(N)N1C(=O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIKey: GQJXPJQEGCYZJM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 1967 nM (pChEMBL 5.710000038146973)
Descriptors: MW 500.39, ALogP 1.8, HBA 9, HBD 1, PSA 135.78, QED 0.38
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc2ccccc2c1
InChIKey: LDROPEYYPUPGHY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.5, ALogP 4.16, HBA 5, HBD 0, PSA 55.2, QED 0.5
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)cc1F
InChIKey: JJWHQRIKRLRICS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human TRPC3 expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.44, ALogP 2.98, HBA 7, HBD 1, PSA 82.05, QED 0.54
Compound (SMILES): COc1ccc(N2NC(=O)C(=Cc3cc(Br)cc([N+](=O)[O-])c3)C2=O)cc1
InChIKey: SJLASDZOGQMHBW-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Binding affinity to recombinant hexahistidine-tagged wild type ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 30 mins by MST assay
Measurement: Kd = 5985 nM (pChEMBL 5.21999979019165)
Descriptors: MW 418.2, ALogP 2.83, HBA 5, HBD 1, PSA 101.78, QED 0.36
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3cc(C(C)(C)C)ccc3OC2)cc1C(=O)O
InChIKey: NZXSCTYAWPWVCC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 383.44, ALogP 4.02, HBA 4, HBD 1, PSA 79.98, QED 0.86
Compound (SMILES): C[C@@H]1OCCC[C@]1(C)Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: RVYCVHMZCLMHDI-OVWNDWIMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.42, ALogP 1.2, HBA 8, HBD 3, PSA 120.86, QED 0.65
Compound (SMILES): c1ccc2oc(Sc3ncnc4c3nnn4Cc3ccc(CN4CCOCC4)cc3)nc2c1
InChIKey: QCCKDHCKCPJWNE-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.54, ALogP 3.39, HBA 10, HBD 0, PSA 94.99, QED 0.35
Compound (SMILES): COc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)ns3)cnc2c1
InChIKey: QYAMWAZTENDTSS-QWRGUYRKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 348.41, ALogP 1.97, HBA 8, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): C/C(=N\OCc1cn(-c2ccccc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: QTQPRWPOCJHVPB-ZVHZXABRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 465.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 452.5, ALogP 1.74, HBA 10, HBD 1, PSA 143.17, QED 0.33
Compound (SMILES): CC(C)Oc1ccn2c(-c3cc(F)cc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: RSWVUZIIWLBQTE-RDJZCZTQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.43, ALogP 3.43, HBA 6, HBD 2, PSA 63.48, QED 0.7
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCC(=O)NCCc3ccc(O)cc3)cc12
InChIKey: BFGXXMAUAAIIGM-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 524.62, ALogP 2.83, HBA 6, HBD 6, PSA 152.78, QED 0.11
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(CC(C)(C)CN(C)C)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: TWPNFYIPCQMOBV-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 611.72, ALogP 5.31, HBA 10, HBD 2, PSA 126.54, QED 0.24
Compound (SMILES): Cc1ccncc1-c1csc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1
InChIKey: NPSGXJMHMXWLDJ-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 387.49, ALogP 3.74, HBA 5, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): CN(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)cn1)C1CCN(CCO)CC1
InChIKey: SKTXVLGZAVUCOL-ACHIHNKUSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human TYRO3 (455 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 624.79, ALogP 3.89, HBA 10, HBD 3, PSA 134.66, QED 0.23
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4cc(Cl)cnc4Cl)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: QQHSTNZKSXNHSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR M766_A767Ins ASV mutant in patient-derived human LXF 2478 cells by HTRF assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.31, ALogP 5, HBA 6, HBD 0, PSA 76.8, QED 0.29
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCC(N)CC4)ccc3OC)c12
InChIKey: UMSZRKSXVMQZDG-KEKNWZKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) using BFC substrate incubated for 30 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.65, ALogP 4.69, HBA 8, HBD 4, PSA 124.24, QED 0.26
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin (unknown origin)
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(S(=O)(=O)CC(C)(C)C)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: RCHNGLMOJHQCTC-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 632.72, ALogP 5.1, HBA 10, HBD 2, PSA 157.44, QED 0.26
Compound (SMILES): CC(C)Oc1ccn2c(-c3nsc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: IIMGNJPBQRJWKX-STQMWFEESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 376.46, ALogP 2.75, HBA 8, HBD 2, PSA 76.37, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C(=O)c1sc3ccc(O)cc3c1-2
InChIKey: OOCRJWGZXRQNLF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by radiometric assay relative to control
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 282.32, ALogP 3.83, HBA 4, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCc2cccc3ccccc23)c1=O
InChIKey: ZCGQTFGNKPBCSO-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal His6-tagged recombinant human AspH (315 to 758 residues) extracted from Escherichia coli BL21 (DE3) cells using hFX-CP/2-OG as substrate by SPE-MS analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.41, ALogP 2.3, HBA 6, HBD 3, PSA 117.86, QED 0.44
Compound (SMILES): CCn1ncc(Cl)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: HGRWWKONPPQOBF-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant human GluN1/2B expressed in Xenopus laevis oocytes in presence of glycine/glutamate by TEVC recording method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.77, ALogP 1.5, HBA 5, HBD 3, PSA 110.24, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)nc1
InChIKey: QYJNHEVAXNCZEE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor F877L/T878A mutant expressed in human PC-3 cells co-expressing ARR2PB-luc by Dual-Luciferase reporter assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 283.21, ALogP 3.75, HBA 4, HBD 1, PSA 68.06, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)C[C@@H](C)O1
InChIKey: ZAOSGNPEASBQMT-IAGOWNOFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 496.64, ALogP 3.74, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: UHYUYJPGCLWAHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.5, ALogP 4.56, HBA 9, HBD 2, PSA 132.95, QED 0.38
Compound (SMILES): Clc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: LRUXPRYGFBWINI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of COX-2 (unknown origin) using arachidonic acid as substrate
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 479.41, ALogP 5.95, HBA 5, HBD 0, PSA 45.4, QED 0.34
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCNCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: AZZQQYHJHRUKCO-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 498.52, ALogP 4.01, HBA 9, HBD 3, PSA 132.09, QED 0.34
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCCC(C)(C)C)cc2)cc1
InChIKey: FWBHYLWWBHKSOA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Bos-Lys(TFA)-AMC as substrate preincubated with compound for 5 mins and measured after 90 mins by NOVOstar microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.71, ALogP 4.38, HBA 5, HBD 3, PSA 93.78, QED 0.23
Compound (SMILES): Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: FXMIIWBGTCDJJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of MAP4K1 in human PBMC assessed as inhibition of SLP76 phosphorylation at Ser376 residue incubated for 30 mins in presence of anti-CD3 antibody, anti-IgG crosslinking antibody and PGE2 by HTRF assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 522.47, ALogP 5.82, HBA 6, HBD 2, PSA 80.76, QED 0.42
Compound (SMILES): Cc1nn(C(C)(C)C#N)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: QTSAWTQZAGTKBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human CD3-positive T cell assessed as induction of IL-2 secretion pretreated for 1 hr followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by ELISA analysis
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 456.51, ALogP 2.91, HBA 10, HBD 2, PSA 153.22, QED 0.45
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)ccc3OCCCO)nc2N1C1CCCC1
InChIKey: FXVVMQSYZCCTGW-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG transfected in CHO cells
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 523.68, ALogP 3.24, HBA 9, HBD 2, PSA 97.3, QED 0.48
Compound (SMILES): CC(C)Oc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)ccc3F)cnc2c1
InChIKey: WCAVVKRARYTSPM-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 387.43, ALogP 3.43, HBA 6, HBD 2, PSA 63.48, QED 0.7
Compound (SMILES): NS(=O)(=O)c1nc2ccc(F)cc2s1
InChIKey: SWKDWEWPLJNVQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA XII assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 232.26, ALogP 1.08, HBA 4, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccccc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: AJQDXZGOBXANPT-BRJLIKDPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 667.6 nM (pChEMBL 6.170000076293945)
Descriptors: MW 477.97, ALogP 4.18, HBA 5, HBD 2, PSA 101.62, QED 0.3
Compound (SMILES): CC(C)[C@H]1CN(CCN(CCN2C[C@H]([C@@H](C)O)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: BUDVQQSIGNLWPS-WHIZGRBKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 727.03, ALogP 3.5, HBA 6, HBD 6, PSA 143.48, QED 0.12
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)c(F)c1
InChIKey: UJTYEQWJKXIETB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 388.45, ALogP 4.3, HBA 4, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(F)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UMOPMRGHWWPZCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 481.51, ALogP 3.98, HBA 6, HBD 3, PSA 128.34, QED 0.38
Compound (SMILES): Cc1cc(C#Cc2ccc(F)cc2)cnc1NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIKey: DFSZNGQSGYXXNF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15389
Assay: Inhibition of rat Nav1.5 channel assessed as inhibition constant
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.94, ALogP 6.18, HBA 4, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4CCOC4)ccc3OC)c12
InChIKey: IIFCCEWBZBDLAS-FCHUYYIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 518.66, ALogP 4.07, HBA 9, HBD 4, PSA 119.48, QED 0.22
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: JHPVAFKJRDQHCS-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 493.5, ALogP 5.3, HBA 8, HBD 2, PSA 120.06, QED 0.34
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3ccc(F)cc3OC2)cc1C(=O)O
InChIKey: BQLXGCLOOXTJRM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.33, ALogP 2.86, HBA 4, HBD 1, PSA 79.98, QED 0.92
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2cccc3ccccc23)c1
InChIKey: YOZXVPQCTZYLQV-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Binding affinity to ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 3 hrs by MST analysis
Measurement: Kd = 63910 nM (pChEMBL 4.190000057220459)
Descriptors: MW 356.36, ALogP 2.05, HBA 5, HBD 2, PSA 113.43, QED 0.74
Compound (SMILES): O=C(CCCCCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: MXHWZYIMQBIOHY-DLBZAZTESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 0.473 nM (pChEMBL 9.319999694824219)
Descriptors: MW 332.44, ALogP 3.28, HBA 3, HBD 3, PSA 78.43, QED 0.33
Compound (SMILES): CC(C)c1cccc(OCc2ccccc2C(F)(F)F)c(=O)c1
InChIKey: ZCCCQDOTASLZOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 322.33, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): CC(C)Oc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)no3)cnc2c1
InChIKey: PSSFRTKAHNHWNV-STQMWFEESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 360.39, ALogP 2.28, HBA 8, HBD 2, PSA 89.51, QED 0.72
Compound (SMILES): CNCCC(=O)Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: GPKPELMSRUJEKR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Negative allosteric modulation of human RXFP1 receptor expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 356.81, ALogP 3.61, HBA 5, HBD 2, PSA 80.05, QED 0.7
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OS(N)(=O)=O)[C@H](OS(N)(=O)=O)[C@@](C)(COS(N)(=O)=O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: GRTZTIOAWUYGPD-GITSIBNHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 assessed as inhibition constant
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 801.06, ALogP 4.27, HBA 10, HBD 4, PSA 237.27, QED 0.26
Compound (SMILES): O=C(C1CCCC1)N1CCC(c2cnc(Nc3cccc(C(F)(F)F)c3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: QAGGSPYEGNMTAN-AFARHQOCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 531.62, ALogP 5.85, HBA 6, HBD 3, PSA 90.38, QED 0.43
Compound (SMILES): CC#CCn1cc(N(CC2CC2)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: HACYEVIDLDLIII-UHFFFAOYSA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: Inhibition of TGFbeta-stimulated SMAD3 phosphorylation in human A549 cells preincubated for 1 hrs followed by human TGF-beta1 addition and measured after 30 mins by Western blot analysis
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 451.56, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.51
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(I)c2)cc1C(F)(F)F
InChIKey: IKMVHIQTAMJCRF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRA (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 474.22, ALogP 5, HBA 2, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3scnc3c2)cc1C#Cc1cnc2cccnn12
InChIKey: KTAANODJFALLKS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRA (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 409.47, ALogP 4.3, HBA 6, HBD 1, PSA 72.18, QED 0.44
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HXFBCIUMTBVJMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 547.52, ALogP 4.74, HBA 7, HBD 3, PSA 137.57, QED 0.31
Compound (SMILES): CC(C)[C@H]1CN(CCN(CCN2C[C@H](Cc3c[nH]cn3)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: HQSNQQOVKICPJZ-XEZIGOATSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 763.07, ALogP 4.09, HBA 6, HBD 6, PSA 151.93, QED 0.11
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1OCCc1ccncc1
InChIKey: VOYALKSGPDMCJA-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation at Ser209 residue in human U-937 cells incubated for 3 hrs by flow cytometry analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 351.8, ALogP 3.49, HBA 6, HBD 0, PSA 65.72, QED 0.55
Compound (SMILES): O=c1cccccc1OCCCCCBr
InChIKey: LXIULYXHHQTLOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 271.15, ALogP 2.99, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIKey: DCTGWLFZHKESOY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.41, ALogP 4.3, HBA 6, HBD 2, PSA 96.7, QED 0.48
Compound (SMILES): O=C(NNCCF)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: XEFVYBTYRPAIBG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.45, ALogP 4.11, HBA 4, HBD 2, PSA 57.26, QED 0.49
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(F)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: WBHVGCKJMSEHGQ-DHRITJCHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 385.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 470.49, ALogP 1.88, HBA 10, HBD 1, PSA 143.17, QED 0.32
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cc(Cl)ccn4)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: RRLVWYDNIVCNDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insNPG mutant (unknown origin) by HTRF assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 480.86, ALogP 4.48, HBA 7, HBD 0, PSA 86.03, QED 0.39
Compound (SMILES): Cc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1C
InChIKey: CFWJQQWLNIWVCH-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) transfected in human HCC1569 cells assessed as reduction in CDK1 phosphorylation at Thr14 incubated for 2hrs by AlphaLISA analysis
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 323.33, ALogP 2.8, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1
InChIKey: WBSQJZRUQPOLEG-ATILKMQGSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity to Integrin alphaVbeta5 (unknown origin)
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 497.61, ALogP 4.21, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): COCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: CSIBGFYUBJCMJD-VABKMULXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant human C-terminal 10 his-tagged FXa extracted from baculovirus infected in Sf9 cells assessed as inhibition constant using Mca-RPKPVE-Nval-WRK(Dnp)-NH2 as substrate incubated for 1 hr by fluorescence based analysis
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 652.78, ALogP 0.74, HBA 9, HBD 7, PSA 231.48, QED 0.04
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]2)cc1
InChIKey: HCGGLGNXCXTUQX-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 3.85, HBA 5, HBD 4, PSA 122.13, QED 0.32
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(C)=O)[C@@H](C)OP(=O)(O)O)C(N)=O)cc3OC)nc2N1C1CCCC1
InChIKey: GFAYUVBSUOIFEH-VDCNTFTISA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-FDPPLHSpTA from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1790.93
Compound (SMILES): COc1ccc(NC(=O)c2cc(N)cc(Nc3ccc4[nH]cc(C#N)c4c3)c2)cc1
InChIKey: PROPOTQWIMVSMQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 123.22 nM (pChEMBL 6.909999847412109)
Descriptors: MW 397.44, ALogP 4.63, HBA 5, HBD 4, PSA 115.96, QED 0.37
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCn4cc(CN5CCN(CCCn6cc(C7=C(c8c[nH]c9ccccc89)C(=O)NC7=O)c7ccccc76)CC5)nn4)c3C2=O)C(=O)N1
InChIKey: RNMDWRAAUBEAQA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate by EROD assay
Measurement: IC50 = 33258 nM (pChEMBL 4.480000019073486)
Descriptors: MW 875.99, ALogP 4.17, HBA 13, HBD 4, PSA 199.66, QED 0.08
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5C(=O)Cc4cc(F)cc(F)c4)nc3)n2)cn1
InChIKey: PRLOOMSMKJGMCR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 221.3 nM (pChEMBL 6.659999847412109)
Descriptors: MW 537.57, ALogP 4.4, HBA 7, HBD 0, PSA 80.04, QED 0.33
Compound (SMILES): COc1cc(C(=O)NCC(c2ccc(C)cc2)N(C)C)ccc1OCc1c(C)noc1C
InChIKey: FVFVUGHEPITKDE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC cells assessed as inhibition of TL8-506 induced TNF release preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 4 hrs by ELISA
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 437.54, ALogP 4.22, HBA 6, HBD 1, PSA 76.83, QED 0.54
Compound (SMILES): Cc1cc2c(cc1C(=O)/C(Br)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: XVVBVBVCMXXDPT-BKUYFWCQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at Gal4-fused full length RXRalpha LBD (unknown origin) transfected in HEK293T cells co-transfected with pG5luc reporter and Renilla-luc assessed as inhibition of 9-cis-RA induced transactivation incubated for 12 hrs by luciferase reporter gene assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 455.39, ALogP 6.66, HBA 2, HBD 1, PSA 54.37, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(C(=O)Nc3ccccc3)c3ccccc32)cc1
InChIKey: RMFSSCRIIFISSY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human NCI-H69AR cells assessed as increase in daunorubicin fluorescence intensity using daunorubicin as tracer preincubated for 30 mins followed by daunorubicin addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.47, ALogP 4.5, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): Cl.O=S(=O)(c1ccccc1)n1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21
InChIKey: HNHAVVKFTSKGCD-NXCGSPNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell patch clamp assay
Measurement: IC50 = 575.5 nM (pChEMBL 6.239999771118164)
Descriptors: MW 506.54, ALogP 3.78, HBA 8, HBD 1, PSA 94.7, QED 0.36
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccc(-n5cccn5)cc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: XTBIVQMVABXOGP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insNPG mutant (unknown origin) by HTRF assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.48, ALogP 3.88, HBA 8, HBD 0, PSA 94.62, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)[C@@H](C)O
InChIKey: XDWPFLPGCPKHJE-VWZYQOTDSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Binding affinity to HRas (unknown origin) assessed as dissociation constant
Measurement: Kd = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 2030.46
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(C(F)F)ccnc4F)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: CGHQENYAEAQDIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insNPG mutant (unknown origin) by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 498.42, ALogP 4.77, HBA 6, HBD 0, PSA 76.8, QED 0.23
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC=C(c2c([C@H](C)n3nc(-c4cncc(O)c4)c4c(N)ncnc43)oc(=O)c3ccccc23)C1
InChIKey: FYJIRWCFWQNUDB-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 640.68, ALogP 3.97, HBA 13, HBD 2, PSA 196.36, QED 0.27
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
InChIKey: QZQAZJSOARDRRY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRA (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): O=C(CCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: RVKXWOMJNUCYIC-UONOGXRCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 290.36, ALogP 2.11, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cc[nH]n5)cc5ncccc45)cn2)C3)cn1
InChIKey: HWMTUHZIKVJRAR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 108.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.57, ALogP 3.95, HBA 8, HBD 1, PSA 95.95, QED 0.38
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NYISNUTUFGMHJB-NJOAMBNBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 488.51, ALogP 1.88, HBA 9, HBD 3, PSA 177.1, QED 0.32
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2)s1)C(=O)O
InChIKey: YOEGGWHEYAVXQT-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of recombinant rat GluN1/GluN2B NMDA receptor expressed in xenopus laevis oocytes in presence of glycine and L-glutamate by two-electrode voltage-clamp method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 290.34, ALogP 1.56, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): CC(=O)N1CC2(CC(Nc3cc(C(=O)NC[C@@H](O)[C@@H]4Cc5ccc(OCc6ocnc6C)cc5CN4)nc(N4CCCCC4)n3)C2)C1
InChIKey: XRMABVCMBTXAKP-LMSSTIIKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of apo-PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 644.78, ALogP 2.57, HBA 11, HBD 4, PSA 157.98, QED 0.26
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(F)cccc4F)c(F)cn3)n(-c3ccncc3)c2C1
InChIKey: RBMFBPYWDNUFFF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insNPG mutant (unknown origin) by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.42, ALogP 4.44, HBA 5, HBD 0, PSA 63.91, QED 0.43
Compound (SMILES): CCOC(=O)Cn1c2ccc(OC)cc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: QQFXSUBMUAPPIA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Potentiation of cGAMP-induced human STING pathway activation expressed in HEK293 cells assessed as cGAMP EC50 at 33 uM incubated for 48 hrs by QUANTI-Blue solution based spectrophotometric analysis (Rvb = 9.77 microM)
Measurement: EC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 369.42, ALogP 3.35, HBA 6, HBD 0, PSA 66.76, QED 0.51
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2ccc[nH]2)CC1c1cnc2ccccc2c1
InChIKey: IWZZBEULIWPEDN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using s-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.39, ALogP 3.11, HBA 4, HBD 2, PSA 98.65, QED 0.73
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: XXPHRLRWVLYZBP-JOCHJYFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 577.76, ALogP 4, HBA 11, HBD 1, PSA 102.85, QED 0.42
Compound (SMILES): O=C(c1ccc(NC(=S)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1)N1CCC[C@H]1CO
InChIKey: UUMNNQDPTFAARA-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 106.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 604.74, ALogP 2.62, HBA 10, HBD 3, PSA 128.21, QED 0.34