lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCN5CCNCC5)cc4)c3)CC2)cc1C(F)(F)F
InChIKey: JFXBSFKFXJAALA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B2 preincubated for 30 mins followed by [3H]cyclic AMP addition and measured after 20 mins by radiometric assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 707.77, ALogP 5.74, HBA 8, HBD 3, PSA 113.41, QED 0.17
Compound (SMILES): Cc1nc2c(C3CC3)c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc2s1
InChIKey: XMSUSMBKQDWEMI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 426.89, ALogP 4.15, HBA 8, HBD 2, PSA 110.51, QED 0.51
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: CGWGTLOCBQNRAJ-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 622.61, ALogP 6.12, HBA 4, HBD 1, PSA 94.99, QED 0.19
Compound (SMILES): CC(=O)Nc1cnc2[nH]cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c2c1
InChIKey: XZZQNHGVXUUUJJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 397.41, ALogP 4.94, HBA 4, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): COC(=O)Cn1cnc2cc(NC(=O)COCc3ccc(C(F)(F)F)cc3)c(Oc3cccc(N(C)C)c3)cc2c1=O
InChIKey: PBPIKNXBIXWZJB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 584.55, ALogP 4.6, HBA 9, HBD 1, PSA 111.99, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NEOQNHWCIIINDX-JPAYUMJYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 4754.42
Compound (SMILES): CC(C)c1cc(C(=O)N(Cc2ccc(C#N)cc2)c2ccc(Cn3c(=O)c(F)cn(C4CCCO4)c3=O)cc2)c(O)cc1O
InChIKey: DWZGHKMHKVKHLU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant human full-length C-terminal Hsi-tagged HSP90alpha (1 to 732 residues) expressed in Escherichia coli measured after 2 to 3 hrs by FITC-labeled geldanamycin probe based fluorescence polarization assay
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 598.63, ALogP 4.76, HBA 9, HBD 2, PSA 137.79, QED 0.3
Compound (SMILES): CC1=C[C@@H]2CN(C(=O)N2O[C@H](F)C(=O)O)[C@@H]1C(N)=O
InChIKey: HBJXCJGYADJSFE-VQVTYTSYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Beta-Lactamase Enzymes: A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nitrocefin (SynGene, Bangalore, India) was used at 100 μM. Enzyme activity was monitored by the 490 nm absorbance increase upon nitrocefin hydrolysis. Assays were performed in clear polystyrene 384-well plates (Greiner Bio-One, Monroe, N.C.). Absorbance was measured for 1 hour at 30-s intervals using a Spectramax absorbance plate reader (Molecular Devices, Sunnyvale, Calif.). Measurement of beta-lactamase inhibition by INHIBITOR employed serial 3-fold dilutions of the inhibitor in assay buffer, ranging from 100 μM to 62.7 pM. A background absorbance progress curve for a control lacking enzyme and inhibitor was subtracted from each progress curve.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 273.22, ALogP -0.78, HBA 4, HBD 2, PSA 113.17, QED 0.65
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3)oc2c1
InChIKey: MUCSRRIVBUVMNE-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRL2
Assay: Binding affinity to recombinant human N-terminal His6-tagged BAZ1A (1446 to 1516 residues) expressed in Escherichia coli BL21 (DE3) cells by MST assay
Measurement: Kd = 26630 nM (pChEMBL 4.579999923706055)
Descriptors: MW 363.33, ALogP 4.56, HBA 6, HBD 1, PSA 111.41, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)c1cccnc1)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O
InChIKey: NNNHYURYXSOAQG-DXHJNKFUSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-ANSRWPTSII-OH probe by fluorescence polarization based competition assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1384.63
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)N1CCC(C(=O)Nc2cccnc2)CC1)C(=O)NCc1ccccc1Cl
InChIKey: NEAUTDNSLPPTPM-VMPREFPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 741.33, ALogP 3.37, HBA 7, HBD 6, PSA 190.73, QED 0.17
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(F)cc1O
InChIKey: BYEVNTQADDOGKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 298.32, ALogP 2.99, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)c3)c12
InChIKey: GYTPDENASJFHSZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 519.53, ALogP 4.65, HBA 5, HBD 3, PSA 96.27, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3c2OCCN3)cc1)Nc1cccs1
InChIKey: FPHGQHCCOGVUPR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 3.73, HBA 7, HBD 4, PSA 100.2, QED 0.56
Compound (SMILES): Fc1cc(CNc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)cc(C(F)(F)F)c1
InChIKey: DNFPFLPJDNMARR-GQCTYLIASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 412.39, ALogP 5.9, HBA 3, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCN(C(=O)CCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: KATNSYBIFNRRCF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1004.54
Compound (SMILES): COc1cccc(-c2ccc(-c3cn(-c4cccc(C(=O)O)c4)nn3)cc2)c1OC
InChIKey: QPWUHCMOWIKXGH-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of STIM1/Orai1 (unknown origin) expressed in HEK293 cells assessed as reduction in tBHQ-induced calcium response
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 401.42, ALogP 4.32, HBA 6, HBD 1, PSA 86.47, QED 0.52
Compound (SMILES): CCCCN(c1nc2c(C(=O)O)cccc2o1)[C@H](C)c1ccc(-c2cc(F)ccc2-c2nc(=O)o[nH]2)cc1
InChIKey: RIYAECVBHZATOQ-MRXNPFEDSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 516.53, ALogP 6.04, HBA 7, HBD 2, PSA 125.46, QED 0.24
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccc(-c3csc(N4N=C(c5ccccc5)/C(=N/Nc5nccs5)C4=O)n3)cc2)cc1
InChIKey: QQRFMJJLLFBVLU-NQUVTRGKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) in using Boc-Lys(acetyl)-AMC or Boc-Lys (triflouroacetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1086.8 nM (pChEMBL 5.960000038146973)
Descriptors: MW 622.69, ALogP 4.53, HBA 11, HBD 4, PSA 161.27, QED 0.14
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N4CCC[C@H](N)C4)n3)cc12
InChIKey: ZFNPZIHAKBWOMC-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 308.39, ALogP 2.26, HBA 5, HBD 2, PSA 83.72, QED 0.76
Compound (SMILES): C[C@H](NC(=S)Nc1sc2c(c1C(=O)OC(C)(C)C)CCOC2)c1ccccc1
InChIKey: SAZZQHLXFBHGAI-ZDUSSCGKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 418.58, ALogP 4.82, HBA 5, HBD 2, PSA 59.59, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DPWJXZSJOPCILT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 505.99, ALogP 5.14, HBA 7, HBD 2, PSA 112.13, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C#Cc1nn(C[C@H](C)CO)c2ncnc(N)c12
InChIKey: UTTLTITVYFAWCM-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by automated Qpatch electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.5, ALogP 4.02, HBA 7, HBD 3, PSA 118.95, QED 0.35
Compound (SMILES): Nc1ccc(CNC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: KQQPMJPLUTYQMW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to alpha2bbeta3 isolated from human HEL cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.28, ALogP 0.55, HBA 4, HBD 3, PSA 112.73, QED 0.55
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(O)n3)cs1)CCCC2
InChIKey: UYGJUSNFTUEWSN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 421.53, ALogP 4.24, HBA 9, HBD 2, PSA 93.68, QED 0.5
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1coc(-c2ccccc2Cl)n1
InChIKey: QMGYRFCARSCWKD-SAPNQHFASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 332.77, ALogP 3.02, HBA 6, HBD 0, PSA 82.49, QED 0.79
Compound (SMILES): COc1ccc2ncc(F)c(CC[C@@]3(O)CO[C@@H]4[C@@H](NCc5ccc(Cl)c(Cl)c5)CO[C@@H]43)c2n1
InChIKey: RKIZSGQAJMZDNW-GMHONNGPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 508.38, ALogP 3.7, HBA 7, HBD 2, PSA 85.73, QED 0.5
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccn2)nc1O
InChIKey: LHLBUYJFAMTTPX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.32, ALogP 2.31, HBA 5, HBD 2, PSA 88, QED 0.77
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccc(C3CCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: JWYSUEBYDBFIJK-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 642.58, ALogP 4.69, HBA 6, HBD 2, PSA 119.91, QED 0.12
Compound (SMILES): O=C(NO)c1ccc(COC(=O)N2CCC3(CC2)CN(Cc2ccccc2)c2ccccc23)cc1
InChIKey: KJFQCAJLBHHVPB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human HDAC1 expressed in baculovirus expression system using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 471.56, ALogP 4.5, HBA 5, HBD 2, PSA 82.11, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12
InChIKey: IITMKKBKOOSQSP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.87, ALogP 3.82, HBA 7, HBD 1, PSA 86.34, QED 0.54
Compound (SMILES): Cc1c(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: BIPDFKKKCULZPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 379.6 nM (pChEMBL 6.420000076293945)
Descriptors: MW 429.53, ALogP 2.87, HBA 6, HBD 3, PSA 118.59, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: VKVXZAHHNUGIGN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.52, ALogP 3.84, HBA 5, HBD 3, PSA 103.95, QED 0.44
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2n2c(=S)[nH]nc2n1CCc1ccccc1
InChIKey: NZDUPSXPEXBPQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 407.5, ALogP 2.79, HBA 7, HBD 1, PSA 67.56, QED 0.53
Compound (SMILES): COc1ccc(-c2cc3c(Nc4ccc(CC(=O)Nc5cccc(F)c5)cc4)ncnc3[nH]2)cc1
InChIKey: OPQCZAFSQJFPNY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.5, ALogP 5.7, HBA 5, HBD 3, PSA 91.93, QED 0.29
Compound (SMILES): COc1cc(-c2cnc3c(-c4cccc(NC(=O)C5CC5)c4)snc3c2)ccc1N
InChIKey: USWHRHQETHBPEE-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 416.51, ALogP 4.96, HBA 6, HBD 2, PSA 90.13, QED 0.45
Compound (SMILES): O=S(=O)(/C=C\c1cccnc1Cl)c1ccccc1F
InChIKey: YDORFYJRSSHGOC-CLFYSBASSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 3386 nM (pChEMBL 5.46999979019165)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.82
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1
InChIKey: SSHWKFPRWQRASS-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MDA-MB-453 cells assessed as reduction in phosphorylation of AKT at 473 measured after 1 hr by alpha screen assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 415.43, ALogP 3.1, HBA 8, HBD 3, PSA 135.12, QED 0.47
Compound (SMILES): C[C@]1(c2ccccc2)CN(CC(N)=O)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NANKRNOZMVMNLJ-PKOBYXMFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 460.42, ALogP 3.84, HBA 3, HBD 2, PSA 66.56, QED 0.67
Compound (SMILES): N#Cc1ccc(NC(=O)C(=O)N2CCC(c3ccnc4ccc(F)cc34)CC2)cc1
InChIKey: BVFHNVGHDQLSPB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 402.43, ALogP 3.59, HBA 4, HBD 1, PSA 86.09, QED 0.66
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: DVPWMZAKJYXXEG-BQBSFLCNSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1168.45
Compound (SMILES): COCC/C(=N\S(=O)(=O)Cc1ccc(Br)cc1)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: FLUCXTIJVXKAEI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 24.65 nM (pChEMBL 7.610000133514404)
Descriptors: MW 632.51, ALogP 6.32, HBA 7, HBD 1, PSA 108.34, QED 0.15
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)Nc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: PASGTYNZVIEYTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using 4EBP1 as substrate after 120 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 506.55, ALogP 2.7, HBA 9, HBD 3, PSA 151.33, QED 0.36
Compound (SMILES): C[C@H]1CN(c2nc3ncc(Cl)cc3n3cnnc23)CCN1C
InChIKey: MLLMVCNLOSRTGN-VIFPVBQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: HotSpot Assay: In vitro profiling protein kinases was performed using the HotSpot assay platform. Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software).Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 317.78, ALogP 1.47, HBA 7, HBD 0, PSA 62.45, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(CCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: NXZXWOASWYOLBZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.66, ALogP 5.06, HBA 7, HBD 2, PSA 100.36, QED 0.41
Compound (SMILES): COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1
InChIKey: XZDIKWKGTBGAOI-KCHLEUMXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 49970 nM (pChEMBL 4.300000190734863)
Descriptors: MW 640.18, ALogP 5.52, HBA 7, HBD 3, PSA 135.97, QED 0.2
Compound (SMILES): COc1ccc(CN2CCN(C(=O)/C=C/c3ccc(Cl)cc3Cn3nnc(C)n3)CC2)cc1
InChIKey: RWHQZXXNFSNYQL-UXBLZVDNSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX expressed in HEK293 cells assessed as inhibition of choline release using LPC (18:1) as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured every 2 mins for 40 mins by resurofin-based fluorescence analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 466.97, ALogP 3.05, HBA 7, HBD 0, PSA 76.38, QED 0.5
Compound (SMILES): Cc1occc(=O)c1OCC(=O)N1CCN(c2cccc(F)c2)CC1
InChIKey: NIOAEKZUVKJCKX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.36, ALogP 1.81, HBA 5, HBD 0, PSA 62.99, QED 0.84
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(OC)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CC(O)C4)cs3)ccc21
InChIKey: XPIAZDFESKKFGK-QOSQFQCFSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 637.71, ALogP 6.34, HBA 11, HBD 2, PSA 111.59, QED 0.14
Compound (SMILES): CN(CCc1cccc(Oc2ccccc2)c1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
InChIKey: NRJFMJZYTQUMJL-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 487.6, ALogP 3.92, HBA 7, HBD 1, PSA 79.82, QED 0.46
Compound (SMILES): Cn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: QGHOJLQCQRILPX-SPKJYZRXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 639.7, ALogP 6.77, HBA 10, HBD 2, PSA 102.36, QED 0.12
Compound (SMILES): CCCCCC[N+]1(C)CCN(c2ccc(/C=C3\Cc4cc(OC)c(OC)cc4C3=O)cc2)CC1.[Br-]
InChIKey: OWFUDWPHZBYWHO-NDUABGMUSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 463.64, ALogP 5.37, HBA 4, HBD 0, PSA 38.77, QED 0.28
Compound (SMILES): CC(C)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12C(=O)N(c1cccc(-c3ccc(CO)c(Cl)c3)c1)c1ccccc12
InChIKey: IQSOORUBJUWRBN-IUDBTDONSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inverse agonist activity at human LXRbeta transfected in human HEK293T cells co-transfected with pSG5 and pGL3/(DR-4)-c-fos-FF-luc/pCMV/Renilla-luc assessed as receptor transactivation incubated for 20 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 547.1, ALogP 7.08, HBA 4, HBD 1, PSA 70.08, QED 0.38
Compound (SMILES): OC1CCC(c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c23)CC1
InChIKey: XZXJVMPFESCWIA-PCKAHOCUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 459.52, ALogP 4.83, HBA 5, HBD 4, PSA 85.86, QED 0.45
Compound (SMILES): C[C@H](Oc1cc2cc(C(N)=O)ccc2nc1N)c1cc(F)c(F)cc1-n1cccn1
InChIKey: OUICJZHIQAKXGL-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 409.4, ALogP 3.52, HBA 6, HBD 2, PSA 109.05, QED 0.52
Compound (SMILES): CN1CCC(OCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1.O=CO.O=CO
InChIKey: XKDKXLRFOKNAIO-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.44, ALogP 2.88, HBA 6, HBD 1, PSA 71.34, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(OC)cc4Cl)cc23)c1F
InChIKey: HIFSUIBXPYGBLF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 520.95, ALogP 4.95, HBA 6, HBD 2, PSA 114.04, QED 0.32
Compound (SMILES): CC(O)c1nccn1CCCc1ccc(C#Cc2ccccc2)cc1
InChIKey: IIUAONJNKIFKNQ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 330.43, ALogP 3.97, HBA 3, HBD 1, PSA 38.05, QED 0.72
Compound (SMILES): COc1ccc([C@@H]2COC[C@@H]2NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: IVLUVTWYQOVAPB-IRXDYDNUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) by calcium mobilization assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 330.36, ALogP 3.14, HBA 3, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): COc1ccc(N2Cc3ccc(O)cc3OC2=O)cc1OC
InChIKey: ZZMRAJIUHSPJIQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Binding affinity to C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) at 100 nM by fluorescence assay
Measurement: Kd = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 301.3, ALogP 2.93, HBA 5, HBD 1, PSA 68.23, QED 0.94
Compound (SMILES): CC[C@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OXUIASJUENVQRU-JAVCLAKKSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1765 nM (pChEMBL 5.75)
Descriptors: MW 1093.17
Compound (SMILES): O=[N+]([O-])/C(Br)=C/c1ccc(F)cc1
InChIKey: FGNGFUMBDFSICF-VMPITWQZSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 246.03, ALogP 2.8, HBA 2, HBD 0, PSA 43.14, QED 0.46
Compound (SMILES): C#CCN(C)CCCCCCOc1ccc2c(c1)CCC2=O
InChIKey: ORCRSSCCAFUSNQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 128.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 299.41, ALogP 3.32, HBA 3, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): CCCC(=O)C1=C(C)NC(=O)NC1c1ccco1
InChIKey: HUFOMXLIOQVPJR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 248.28, ALogP 2.28, HBA 3, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): COc1ccc(C=C2C(=O)OC(c3ccccc3)OC2=O)c(OC)c1OC
InChIKey: BXMWZGKSAZKBDC-KAMYIIQDSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 15790 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.36, ALogP 2.89, HBA 7, HBD 0, PSA 80.29, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: OFTWLTJRDRNXQT-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 3176 nM (pChEMBL 5.5)
Descriptors: MW 295.34, ALogP 4.44, HBA 3, HBD 1, PSA 71.82, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N(CC(C)(C)C)c2ccccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIKey: IOCQKRUERKSHLQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 599.77, ALogP 7.05, HBA 6, HBD 1, PSA 92.2, QED 0.24
Compound (SMILES): Fc1cc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c2cc1F
InChIKey: WMWJOZFPAJCSFJ-VIFPVBQESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 363.8, ALogP 3.72, HBA 4, HBD 3, PSA 65.63, QED 0.66
Compound (SMILES): Cc1nc(NC(=O)CN2CCN(C)CC2)sc1-c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIKey: CHLFFSKXUJQLQO-VQHVLOKHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 by Z-LYTE or ADP-Glo assay
Measurement: IC50 = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 473.61, ALogP 3.75, HBA 7, HBD 2, PSA 90.04, QED 0.44
Compound (SMILES): O=C(NCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccc(S(=O)(=O)F)cc1
InChIKey: RSCULPPIQFUALJ-TXJANDSUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Irreversible agonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of ERK1/2 phosphorylation incubated for 5 mins
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 608.69, ALogP 2.06, HBA 12, HBD 5, PSA 188.79, QED 0.12
Compound (SMILES): Fc1ccc(CN2CCC(NCCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: JZQOJABCZMOQTR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 470.6, ALogP 6.18, HBA 3, HBD 1, PSA 15.27, QED 0.38
Compound (SMILES): Cc1ccnc(NC(=O)Cc2ccc3c(c2)OCCO3)c1
InChIKey: ZXVFWEKBOJHLOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Displacement of tracer K5 from N-terminal nanoluciferase-tagged RIOK2 (unknown origin) expressed in HEK293 cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.31, ALogP 2.34, HBA 4, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): COC(=O)c1nc([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)oc1-c1ccccc1
InChIKey: AZIMZRYVUDARIJ-IEBWSBKVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of orexin A-induced intracellular Ca2+ release by FLIPR assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 471.52, ALogP 4.12, HBA 8, HBD 0, PSA 103.35, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1
InChIKey: VVRXREQIOCYUKN-PMERELPUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 614.79, ALogP 6.75, HBA 7, HBD 1, PSA 105.09, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCc1ccccn1
InChIKey: CVZQDIOSENVPKF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 1.7, HBA 5, HBD 3, PSA 106.34, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ACFFVPRDWLCNQO-KNQVYGPCSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1629.93
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCC[C@H](c2ccc(F)cc2)c2ccc(C(F)(F)F)cc2)c1)N(O)C(N)=O
InChIKey: TZFWMOZOJWCFDT-CJAUYULYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 527.52, ALogP 5.31, HBA 3, HBD 3, PSA 95.66, QED 0.17
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2-n2ncc3cc(Oc4ccccc4)ccc32)C1
InChIKey: BZGCMISJGDFTAJ-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 1675 nM (pChEMBL 5.78000020980835)
Descriptors: MW 455.52, ALogP 3.78, HBA 8, HBD 2, PSA 111.19, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)O)CC3)nc12
InChIKey: AXMIHGISHDNHPG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 365.35, ALogP 2.19, HBA 7, HBD 1, PSA 103.02, QED 0.71
Compound (SMILES): Cc1ccc(COC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2OCc2ccc(C)cc2)cc1
InChIKey: QBFGQAIXGNHPQM-DTPHEGETSA-N
Target: Gap junction alpha-1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P17302
Assay: Inhibition of human Cx43 expressed in Escherichia coli LB2003 cells in medium containing 8 mM K+ and 10 uM IPTG by measuring cell growth after 18 hrs by plate reader
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 692.81, ALogP -2.23, HBA 15, HBD 9, PSA 260.61, QED 0.11
Compound (SMILES): NS(=O)(=O)N1CCC(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CC1
InChIKey: DHLLOOKESHRCFX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 357.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 492.33, ALogP 1.55, HBA 8, HBD 4, PSA 158.97, QED 0.2
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4ccc(-c5n[nH]c6ncnc(N)c56)cc4)c3)cc2C(F)(F)F)CC1
InChIKey: QEABUEXAFVUXER-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-poly GAT as substrate measured after 1 hr by LANCE ULTRA kinase assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 602.62, ALogP 5.41, HBA 8, HBD 3, PSA 125.29, QED 0.23
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: ZXZHTJNNFHZERH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 680.7 nM (pChEMBL 6.170000076293945)
Descriptors: MW 446.94, ALogP 1.86, HBA 5, HBD 4, PSA 147.46, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)cc1
InChIKey: QCYPXBSJTHOSNZ-ONNFQVAWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.33, ALogP 3.45, HBA 4, HBD 1, PSA 68.54, QED 0.59
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C=C/c2ccc(F)cc2)cc1
InChIKey: HPIIIDPOBWZRIG-HAHBWNJQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 656.76, ALogP 5.97, HBA 6, HBD 3, PSA 113.93, QED 0.13
Compound (SMILES): O=C(NCCO)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: YCVFUOQAALBUMC-KAGYGMCKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 585.51, ALogP 4.87, HBA 4, HBD 2, PSA 83.47, QED 0.37
Compound (SMILES): COc1cc2cccc(/C=C/c3n[nH]c(=O)o3)c2cc1OC
InChIKey: QFGVNCVFVBJKLH-VOTSOKGWSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 298.3, ALogP 2.7, HBA 5, HBD 1, PSA 77.35, QED 0.8
Compound (SMILES): Cc1cccn(-c2ccc(-c3ccc4c(C(=O)NC5CCOCC5)n[nH]c4c3)c(Cl)c2)c1=O
InChIKey: RKJFBCMAPMTVOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 462.94, ALogP 4.25, HBA 5, HBD 2, PSA 89.01, QED 0.47