lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CCO[C@H](C(=O)O)[C@@H](N)C(=O)O
InChIKey: GJJKATZBLBTZJD-DMTCNVIQSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 188.14, ALogP -1.61, HBA 5, HBD 3, PSA 133.64, QED 0.47
Compound (SMILES): CC(Oc1cccnc1Nc1cnn(C)c1)c1cccc(C(=O)NCc2ccc(F)cc2)c1
InChIKey: QKGZJNMEPFPAOJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 445.5, ALogP 4.77, HBA 6, HBD 2, PSA 81.07, QED 0.41
Compound (SMILES): [3H]C(CN(Cc1ccc(CC(=O)O)cc1)C(=O)c1cc(OC)c(C)c(OC)c1)C([3H])c1ccccc1
InChIKey: WGABOZPQOOZAOI-CFVHTYOOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity to recombinant human LPA1 expressed in CHO cell membranes measured after 0.5 hrs by scintillation counting method
Measurement: Kd = 8.12 nM (pChEMBL 8.09000015258789)
Descriptors: MW 461.56, ALogP 4.91, HBA 4, HBD 1, PSA 76.07, QED 0.44
Compound (SMILES): O=C(O)CC(NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1Cl
InChIKey: CAHLSBJEMHBDPC-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 374.25, ALogP 3.49, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): CS(=O)(=O)CCn1c(Cn2cc(S(C)(=O)=O)c3ccccc32)nc2cc(Cl)ccc21
InChIKey: RVWSPSOEJVDDPF-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 465.98, ALogP 3.14, HBA 7, HBD 0, PSA 91.03, QED 0.44
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(Br)c1
InChIKey: HDESYCKIVOTMPG-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast GCN5 (99 to 262 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin tagged H3 peptide ( 1 to 23 residues) and [3H]-Ac-CoA addition and measured after 60 mins by radioactive acetylation assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 657.4, ALogP 7.46, HBA 5, HBD 2, PSA 92.7, QED 0.35
Compound (SMILES): CS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2
InChIKey: WUUAVEZVOITAFJ-XLIONFOSSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.4, ALogP 3.52, HBA 4, HBD 2, PSA 81.42, QED 0.64
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4cccc(O)c4O)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4cccc(O)c4O)cc23)cc1
InChIKey: ZHUWYDYFDWUCBW-DMMXZFMDSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 692.73, ALogP 6.49, HBA 8, HBD 8, PSA 195.42, QED 0.05
Compound (SMILES): O=C(C1CCCCC1)N1CC23CC=CCC2(CC=CC3)C1
InChIKey: XLRBBHSTKBNKII-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]cortisone as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 285.43, ALogP 4.08, HBA 1, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): COc1ccc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc1
InChIKey: WPSROWHLUYGOLG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans serotype D (strain JEC21 /ATCC MYA-565) (Filobasidiella neoformans)
UniProt: Q5KP44
Assay: Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 372.43, ALogP 3.62, HBA 7, HBD 0, PSA 82.29, QED 0.69
Compound (SMILES): O=C(O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2c(-c3ccccc3)noc2C2CC2)cc1
InChIKey: ODLIQXFGXCKRNY-NEKDWFFYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 531.03, ALogP 6.88, HBA 5, HBD 1, PSA 83.64, QED 0.29
Compound (SMILES): COc1cccc(C(=O)N(C)c2ccc(Oc3ccc(O)cc3)c(C)c2)c1
InChIKey: HITNKVBXPVDQIE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 363.41, ALogP 4.78, HBA 4, HBD 1, PSA 59, QED 0.71
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cn1
InChIKey: UILCCVKVTDINGS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 382.37, ALogP 3.38, HBA 4, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): CCNC(=O)/C=C/Cc1c(O)c(OC)cc2oc3cc(OC)cc(O)c3c(=O)c12
InChIKey: BKBPPPZQVUPFAC-FNORWQNLSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 399.4, ALogP 2.61, HBA 7, HBD 3, PSA 118.23, QED 0.43
Compound (SMILES): O=C(CN1CCOC(Cn2cncn2)C1)Nc1cccnc1
InChIKey: XDMMUAUNKJNHNN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at Adenosine receptor subtype 2B in human RBC assessed as change in erythrocyte morphology incubated for 3 hrs with occasional gentle stirring for every 30 min measured for every 12 hrs by microscopic analysis
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 302.34, ALogP 0.01, HBA 7, HBD 1, PSA 85.17, QED 0.84
Compound (SMILES): COP(=O)(CC/C=C(\C)CO)Oc1cccc2ccccc12
InChIKey: OJLYRQMBONIQIR-VGOFMYFVSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human PBMC-derived Vgamma9Vdelta2 T cells assessed as induction of interleukin 2 stimulated cell proliferation by measuring increase in CD3 positive cells incubated for 3 days followed by 11 days incubation post compound wash out with subsequent stimulation with IL-2 every 3 days measured after 14 days by flow cytometry
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 320.33, ALogP 4.39, HBA 4, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): CN1CCN(C(=O)c2cc(I)c(-n3cccc3)c(I)c2O)CC1
InChIKey: GGYKNHZCHUFDBZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Binding affinity to N-terminal His6-tagged p53 DNA binding domain Y220C mutant (94 to 312 residues) (unknown origin) expressed in Escherichia coli C41 by ITC
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 537.14, ALogP 2.78, HBA 4, HBD 1, PSA 48.71, QED 0.6
Compound (SMILES): COc1cc(F)c(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1
InChIKey: BMRIPGPHKZAYRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 357.28, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccco2)s1
InChIKey: LMYDMIZXQHWMQE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 256.33, ALogP 3.53, HBA 4, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)c2sc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc2N)cc1
InChIKey: VYWMWKFIDRIEPP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regenerative NADH consuming assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 492.61, ALogP 3.58, HBA 9, HBD 3, PSA 112.82, QED 0.32
Compound (SMILES): COc1ccc(CN2CC(OCc3ccccc3F)CN(C(=O)CCc3c(C)nc4ncnn4c3C)CC2=O)cc1
InChIKey: YYTTWKRDXJSRAA-UHFFFAOYSA-N
Target: Apical membrane antigen 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q94661
Assay: Displacement of 5-FAM-Ahx-ALPLFSKFGSRMH from Plasmodium falciparum AMA1 by fluorescence anisotropy assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 560.63, ALogP 3.28, HBA 8, HBD 0, PSA 102.16, QED 0.31
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc([N+](=O)[O-])cc5)c4)s3)ccc2C1=O
InChIKey: WQQHXJCLWFIQTA-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 506.57, ALogP 4.77, HBA 7, HBD 1, PSA 122.51, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: VFXZKUBIEUPBQV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated GFP/FLAG-tagged STAT3 dimerization in human AD293 cells incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 349.36, ALogP 2.04, HBA 5, HBD 2, PSA 109.77, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Nc1cc(F)cc(Cl)c1
InChIKey: QONODMQQXMILPX-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 398.72, ALogP 4.42, HBA 5, HBD 1, PSA 89.31, QED 0.47
Compound (SMILES): CCOC(=O)c1nc2ccccc2nc1Nc1cccc(O)c1
InChIKey: NVIVIAJLBYMXIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1 expressed in bacterial expression system using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 3.26, HBA 6, HBD 2, PSA 84.34, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)NC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: ZVPFOBWIGFRKAS-OXMRTWMISA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of human recombinant alpha-galactosidase A using 4-MU-alpha-d-galactopyranoside as substrate by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 360.33, ALogP -0.11, HBA 5, HBD 5, PSA 101.82, QED 0.48
Compound (SMILES): CCCCOc1ccc(NC(=O)c2ccncc2)cc1C#N
InChIKey: LGKVJQFBQGPNGP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 295.34, ALogP 3.38, HBA 4, HBD 1, PSA 75.01, QED 0.83
Compound (SMILES): N#Cc1c(CN2CCN(CCc3ccccc3)CC2)cn2ccccc12
InChIKey: MZCGNTZTYZJMJK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 344.46, ALogP 3.17, HBA 4, HBD 0, PSA 34.68, QED 0.71
Compound (SMILES): COc1ccc(-c2[nH]c(=S)nc(Nc3ccc(-c4nc5cc(C(=O)O)ccc5[nH]4)cc3)c2C#N)cc1
InChIKey: GETOMXGKRJUKIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 494.54, ALogP 5.67, HBA 7, HBD 4, PSA 139.71, QED 0.22
Compound (SMILES): O=C(c1cc(-c2ccccc2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: GSGAWSDJDQVBAJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-GDA from Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 331.37, ALogP 3.92, HBA 3, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): CN(CCCNC(=O)c1cccc(Br)c1)Cc1ccccc1
InChIKey: CYOAKAJZFCMXHY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 361.28, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2cc(C(C)C)c(O)cc2O)cc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: GWSRJAVJWUPCKQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 649.73, ALogP 4.45, HBA 12, HBD 6, PSA 204.76, QED 0.13
Compound (SMILES): COc1cc(-c2c[nH]c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)ccc1O
InChIKey: RXZWDJAMFHLGND-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 507.55, ALogP 4.62, HBA 9, HBD 3, PSA 122.36, QED 0.3
Compound (SMILES): O=C1N(Cc2nc3ccccc3n2CCCCO)c2ccccc2C12CC2
InChIKey: KCDYBMIWTBTXIO-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 361.45, ALogP 3.39, HBA 4, HBD 1, PSA 58.36, QED 0.68
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: JLPAUANRCPVAJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 590.64, ALogP 4.11, HBA 9, HBD 5, PSA 172.37, QED 0.11
Compound (SMILES): CC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)/C=C\[C@@H](O)C(C)(C)O)CC[C@]3(C)C[C@H]12
InChIKey: ZCYAUPOUCSSQGA-FEYSZHSJSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.56, ALogP 4.02, HBA 4, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): COc1ccccc1CNCCCCCOC(=O)Nc1cc(Cl)nc(Cl)c1
InChIKey: NXDHXDOGBRDRPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 412.32, ALogP 4.91, HBA 5, HBD 2, PSA 72.48, QED 0.43
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: RRHKLVGYAKBCNF-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 386.46, ALogP 3.07, HBA 6, HBD 1, PSA 86.84, QED 0.74
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)Nc2ccc(F)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: USOPQAMJMCACKQ-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 11660 nM (pChEMBL 4.929999828338623)
Descriptors: MW 377.46, ALogP 2.5, HBA 4, HBD 3, PSA 93.45, QED 0.68
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4ccc(NS(=O)(=O)c5ccc(F)cc5F)nc4)s3)ccc2C1=O
InChIKey: OEBVGOKOXFTGKP-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.55, ALogP 5.14, HBA 5, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: MVAQTMGBJAYWIJ-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.46, ALogP 4.38, HBA 4, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1
InChIKey: JHYRJYHRCWBUKR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 376.39, ALogP 4.66, HBA 3, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3cc(Br)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(C(F)(F)F)o1.[Cl-]
InChIKey: MOPPDJNWKMVDHQ-QPNALZDCSA-M
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 after 2 hrs by fluorescence shift assay
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 601.52, ALogP 4.84, HBA 7, HBD 0, PSA 42.26, QED 0.31
Compound (SMILES): COc1cc(-c2cnc3cc(OC)c(S(=O)(=O)C(C)(C)C)cn23)ccc1O
InChIKey: NPLQYSCFDUPUHZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.46, ALogP 3.3, HBA 7, HBD 1, PSA 90.13, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccccc3)C2=O)CC1.Cl
InChIKey: NOYSZLSEXTUJPR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]-CGP-12177 from beta1-adrenergic receptor in rat brain cortex after 1 hr by Microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 1.65, HBA 6, HBD 2, PSA 85.35, QED 0.64
Compound (SMILES): COC(=O)[C@@]12C=C[C@@H](CC(=O)Nc3ccc(N4CCOCC4)cc3)C[C@@H]1CC(C)=C[C@H]2/C=C(\Cl)c1ccc(C(=O)O)cc1
InChIKey: KLIMEHIDGTXBES-YQLORXPGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki = 9910 nM (pChEMBL 5)
Descriptors: MW 605.13, ALogP 6.15, HBA 6, HBD 2, PSA 105.17, QED 0.28
Compound (SMILES): CC(C)=C[C@H]1Oc2cc(O)ccc2-c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4
InChIKey: GDQXJMLXEYSICD-LJQANCHMSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 catalytic domain (448 to 789 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 418.45, ALogP 5.46, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: LAXNUUZESMQNGO-QVWIHFFISA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 192.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1181.37
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: WWOOWAHTEXIWBO-QFRSUPTLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 complex (unknown origin) expressed in Sf9 insect cells using SGRGKGGKGLGKGGAKRHRKVLRDK-Biotin as substrate measured after 2 hrs in presence of [3H]-SAM by topcount scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.36, ALogP 0.37, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): Cc1ccc(-c2csc(N/N=C/c3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: WQEGRDALAYHWNR-HYARGMPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 = 10393 nM (pChEMBL 4.980000019073486)
Descriptors: MW 378.5, ALogP 4.4, HBA 6, HBD 1, PSA 49.75, QED 0.53
Compound (SMILES): CC(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1Oc1ccc(-c2nc3cc(C(N)=O)ccc3[nH]2)cc1
InChIKey: RVYVJCCNRXPPPV-WKULSOCRSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 48.72 nM (pChEMBL 7.309999942779541)
Descriptors: MW 493.53, ALogP 4.09, HBA 7, HBD 3, PSA 140.28, QED 0.23
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccccc2)nn1
InChIKey: LDGTVMYPGJZJBD-DZWZLWQGSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 489.66, ALogP 6.07, HBA 6, HBD 0, PSA 74.08, QED 0.18
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: DTXGOEIYJUXQHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 581.7, ALogP 3.27, HBA 9, HBD 5, PSA 165.65, QED 0.12
Compound (SMILES): Nc1n[nH]c2ccc(NC(=O)C3CCCNC3)cc12
InChIKey: DXFXRSOAIUMMKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 259.31, ALogP 1.08, HBA 4, HBD 4, PSA 95.83, QED 0.65
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: PSOWSYKLORQYEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.55, ALogP 4.56, HBA 7, HBD 3, PSA 105.4, QED 0.36
Compound (SMILES): COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc(OC)c3c1OCO3)OCO2
InChIKey: AVQNAJUSQIGOFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every minute by Ellman's method
Measurement: IC50 = 27.32 nM (pChEMBL 7.559999942779541)
Descriptors: MW 739.87, ALogP 8, HBA 11, HBD 2, PSA 135.7, QED 0.08
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)Nc3ccccc3N)CCC3(CCNCC3)C2)cc1Cl
InChIKey: HFQHPOGEBAOEFR-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.01, ALogP 3.64, HBA 6, HBD 3, PSA 110.52, QED 0.57
Compound (SMILES): CN(C)C(=O)COc1ccc(Cc2nnc3sc(-c4cc5ccccc5[nH]4)nn23)cc1
InChIKey: QUDMQNDHONHCJK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET using KKKSPGEYVNIEFG as substrate preincubated for 20 mins followed by [gamma-33P]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 432.51, ALogP 3.39, HBA 7, HBD 1, PSA 88.41, QED 0.44
Compound (SMILES): COc1nc(CO)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: PHZNKIMBWDVYKK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.21, ALogP 2.09, HBA 6, HBD 2, PSA 101.41, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)CN(C1CCC3(CC1)O[C@H](CCO)Cc1ccccc13)CC2
InChIKey: LETPUYKGMCRTEV-WVJBAYLNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.58, ALogP 4.22, HBA 5, HBD 1, PSA 51.16, QED 0.76
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIKey: SCPKTCVWVMYYAV-DQVLGKLOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 504.74
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccccc3)cc2oc1=O
InChIKey: DTBRXBWCRWFKIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.37, ALogP 3.08, HBA 6, HBD 0, PSA 82.81, QED 0.38
Compound (SMILES): CN(CCCNC(=O)c1cc(Cl)cc(Cl)c1)Cc1ccccc1
InChIKey: KXRBNMSGFUSFLX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 351.28, ALogP 4.25, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): O=C(c1cnn2cc(Br)ccc12)N1CCN(C(=O)c2ccc(Br)cn2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: NXUPTMOYEVVJFX-JOCHJYFZSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 603.7, ALogP 5.25, HBA 5, HBD 0, PSA 70.81, QED 0.32
Compound (SMILES): COc1ccc(CCN(C)CCN2c3ccccc3CCc3ccccc32)cc1OC
InChIKey: FYGJGKMSRFWBRA-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.57, ALogP 5.12, HBA 4, HBD 0, PSA 24.94, QED 0.51
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccccc3)nsc2C(F)(F)F)c(F)c1
InChIKey: XUHRXSDKGXPQFW-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.39, ALogP 5.7, HBA 4, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4cc(OC(F)(F)F)ccc4Br)cc3)c12
InChIKey: OOZBLQPABHWRKB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 522.35, ALogP 6.28, HBA 4, HBD 4, PSA 87.99, QED 0.24
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: CVYZNIYQFXZDFG-PUIZYEDGSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 1780 nM (pChEMBL 5.75)
Descriptors: MW 914.97, ALogP -1.57, HBA 13, HBD 12, PSA 371.08, QED 0.05
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(NC(C)=O)cc2)[C@H]1NC(C)=O
InChIKey: LKCQZWPCJQMSBJ-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 17.31 nM (pChEMBL 7.760000228881836)
Descriptors: MW 431.53, ALogP 2.6, HBA 5, HBD 4, PSA 116.76, QED 0.45
Compound (SMILES): CNC(=O)c1ccc2nc(C)c3nnc(-c4cc(OCC(C)C)ccc4Cl)n3c2c1
InChIKey: NUXSVUZDEZKZLN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ER-beta (unknown origin)
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 423.9, ALogP 4.3, HBA 6, HBD 1, PSA 81.41, QED 0.52
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC2(CCN(Cc3c[nH]c4ccc(Cl)cc34)CC2)C1
InChIKey: PSRYVDCZVXMCSU-QHCPKHFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.02, ALogP 4.3, HBA 3, HBD 3, PSA 81.15, QED 0.4
Compound (SMILES): Cc1nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c(=O)n1CC(=O)O
InChIKey: ARRBGAFTUQMNMA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.25, ALogP 3.77, HBA 5, HBD 1, PSA 85.08, QED 0.51
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN1CCOCC1)CC2)c1ccccc1
InChIKey: FGFZBTQWDLZHSI-ZIADKAODSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant c-KIT (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 538.6, ALogP 3.63, HBA 7, HBD 2, PSA 100.21, QED 0.37
Compound (SMILES): Cc1cc(N2CCN(c3nc(Cl)nc(Nc4ccccc4F)n3)CC2)n2ncnc2n1
InChIKey: AVSHVVVPQDPTEP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 440.87, ALogP 2.48, HBA 10, HBD 1, PSA 100.26, QED 0.51
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: PUTQASIWNBKTDJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 402.89, ALogP 4.7, HBA 6, HBD 1, PSA 72.86, QED 0.53
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2cccnc2)c1C(=O)c1cccc(Cl)c1
InChIKey: QZTXYIAJIGGTEV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.85, ALogP 4.77, HBA 4, HBD 2, PSA 88.84, QED 0.47
Compound (SMILES): COC(=O)c1cccc(Nc2n[nH]c3ccc(NC(=O)C4CCCC(N)C4)cc23)c1
InChIKey: XNIXLCMRPXWNGY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 407.47, ALogP 3.55, HBA 6, HBD 4, PSA 122.13, QED 0.48
Compound (SMILES): Cc1ccc2nc(N3CCCc4cc(F)ccc4C3)cc(NCCN)c2c1
InChIKey: WCVTZIXMQSKYKR-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 364.47, ALogP 4.01, HBA 4, HBD 2, PSA 54.18, QED 0.73
Compound (SMILES): COC(=O)N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: VZGNAZRFVZVYHM-DRDPLEBGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in African green monkey COS1 cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 329.35, ALogP 1.33, HBA 5, HBD 2, PSA 79.23, QED 0.7
Compound (SMILES): NC(=S)N/N=C/c1ccc(/C=C/c2ccccc2)cc1
InChIKey: WPJUAERRCYPLMO-NXHWHKFRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 3101 nM (pChEMBL 5.510000228881836)
Descriptors: MW 281.38, ALogP 3.02, HBA 2, HBD 2, PSA 50.41, QED 0.39
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2CC34C5C=CC6C5C5C3C=CC5C64C2)cc1Cl
InChIKey: NWKCHUJILDJNBJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]cortisone as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 385.29, ALogP 3.88, HBA 2, HBD 1, PSA 46.33, QED 0.59
Compound (SMILES): Cc1[nH]c2c(N3CCC4(CCN(C)C4=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: KJBUIRNAMPCKPL-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q06495
Assay: Inhibition of human NaPi2a expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.84, ALogP 3.86, HBA 4, HBD 1, PSA 76.02, QED 0.75
Compound (SMILES): O=C(O)CCC(=O)NNC(=O)c1cc2ccccc2cn1
InChIKey: ZZINJDWIFPHERL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal truncated PHD2 (unknown origin) using biotin labelled DLDLEMLAPYIPMDDDFQL as substrate by AlphaScreen assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 287.27, ALogP 0.86, HBA 4, HBD 3, PSA 108.39, QED 0.72
Compound (SMILES): CCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(c2ccn(C)n2)C(CC)C(=O)N3C)cc1
InChIKey: FMCBJKDUHHIOQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 189.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 484.59, ALogP 2.54, HBA 9, HBD 2, PSA 125.35, QED 0.5
Compound (SMILES): COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1cccc(Cl)c1
InChIKey: WTMZCQXCLLGWRC-FDAWAROLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 530.03, ALogP 6.57, HBA 8, HBD 1, PSA 81.1, QED 0.26
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccc(N)c3)nc12
InChIKey: IRZIWNAJKVRTGA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as reduction in biotinylated poly(ADP-ribose) incorporation on to histone protein by ELISA based colorimetric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 252.28, ALogP 1.91, HBA 3, HBD 3, PSA 97.79, QED 0.61
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Oc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: SSAAFROUORLMBD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.45, ALogP 5.58, HBA 6, HBD 0, PSA 62.31, QED 0.41
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)cn1
InChIKey: KAUPFNDRYSGICT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 493.68, ALogP 4.56, HBA 8, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NC(=O)c4ccc(Cl)cc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: OEHVHHQVHKQJSM-TXUNDIFXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 559.45, ALogP 3.92, HBA 7, HBD 4, PSA 120.61, QED 0.25
Compound (SMILES): O=C(O)[C@@H](Cc1ccc(F)cc1)[C@@H]1CO1
InChIKey: DLXNRUUQYRZAOY-UWVGGRQHSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 3 hrs followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 210.2, ALogP 1.47, HBA 2, HBD 1, PSA 49.83, QED 0.77
Compound (SMILES): Cc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KYQCUZUJBXRUPX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 541.58, ALogP 4.53, HBA 8, HBD 2, PSA 129.32, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NCCCN(C)Cc2ccccc2)cc1
InChIKey: DJEAVYPAPNVIRK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 312.41, ALogP 2.95, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@@H]4OC=C(C(=O)OC)[C@H]5C[C@H](OC)O[C@@H](C)[C@@H]45)O[C@H](CO)[C@@H](O)[C@@H]3O)C[C@H]12
InChIKey: CLWBZMLPBZRTKE-SACIIBEWSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 808.78, ALogP -3.15, HBA 21, HBD 7, PSA 286.51, QED 0.1
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)cc2[nH]ncc12)C1CC1
InChIKey: LGTKGILKEJZNRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using TAMRA-ERMRPRKRQGSVRRRV-NH2 as substrate pretreated for 30 mins followed by substrate addition measured after 1 hr by IMAP assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.33, ALogP 3.58, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
InChIKey: HRBFUNRZFJWHLJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 497.99, ALogP 7.15, HBA 5, HBD 3, PSA 92.08, QED 0.22
Compound (SMILES): CN1CCC[C@H]1CC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1ccc2c(ccn2C)c1
InChIKey: OSIIUGZHTBWPNO-XTJBDQBJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 430.55, ALogP 3.17, HBA 4, HBD 2, PSA 66.37, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2cc(C(C)C)c(O)cc2O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: GEYQHFAVEHANKQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 683.19, ALogP 5.71, HBA 11, HBD 6, PSA 191.87, QED 0.11
Compound (SMILES): Cc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccsc2n1
InChIKey: PTDSRNKNSHKRCG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 by Hotspot assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 435.51, ALogP 3.56, HBA 8, HBD 3, PSA 108.06, QED 0.44