lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccncn2)cc1Nc1nccc(-c2cn(CCCO)c3ccccc23)n1
InChIKey: GGHJFMZZBAABTI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 595.71, ALogP 4.27, HBA 11, HBD 3, PSA 133.56, QED 0.18
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)CCCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)NO
InChIKey: FQLCLMHMOFLVSV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Induction of HDAC6 degradation in human HL-60 cells assessed as hyperacetylation of alpha-tubulin after 6 hrs by Western immunoassay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 734.81, ALogP 2.75, HBA 10, HBD 6, PSA 229.41, QED 0.05
Compound (SMILES): NC(=O)c1ccc(OCC2CCCC2)cc1
InChIKey: ONNDELCPTPJKGL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 219.28, ALogP 2.35, HBA 2, HBD 1, PSA 52.32, QED 0.84
Compound (SMILES): COc1cc(OC)c(C2CC(c3ccc(C(F)(F)F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: HSRVMVOLVNUZNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 44 nM (pChEMBL 7.35699987411499)
Descriptors: MW 535.54, ALogP 4.73, HBA 7, HBD 1, PSA 103.45, QED 0.47
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)C)n4c3)c3ccccc32)cc1
InChIKey: PDQRLXXNHRRHKI-WUFINQPMSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of recombinant human full length His-tagged p38gamma expressed in baculovirus expression system preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 577.73, ALogP 7.42, HBA 7, HBD 2, PSA 98.37, QED 0.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2ccccc2CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: KYLMYZLCQJJVMF-RQTVHLMQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1107.38
Compound (SMILES): N#Cc1cccc(F)c1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: ZIAFALATELDBMK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.34, ALogP 4.38, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): COc1ccc2cc(C3NCCc4c3[nH]c3ccc(F)cc43)ccc2c1.Cl
InChIKey: XJDQAWHCXBYNGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 3388 nM (pChEMBL 5.46999979019165)
Descriptors: MW 346.41, ALogP 4.7, HBA 2, HBD 2, PSA 37.05, QED 0.55
Compound (SMILES): COc1ccc2ncc(F)c(C#CCN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: NVTFDVCDEYDKOF-JOCHJYFZSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 485.61, ALogP 3.66, HBA 7, HBD 1, PSA 65.9, QED 0.4
Compound (SMILES): C=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3[C@@H]1CN=C(CC(C)C)C=C1C
InChIKey: FHOKFOHRQUSPMF-NLWGTHIKSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX by radiometric kinase assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 520.66, ALogP 4.42, HBA 6, HBD 3, PSA 115.79, QED 0.47
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)c2ccc(C)cc2)C(=O)O)c1
InChIKey: KLIGFZBOUZXBPW-VEEOACQBSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 678.76, ALogP 5.33, HBA 8, HBD 5, PSA 180.72, QED 0.07
Compound (SMILES): CCCN1CCN(c2ccc(C3CCCCN3C(=O)OCc3ccccc3)cc2)CC1
InChIKey: PDTJVMCRGPIXPC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.59, ALogP 5.08, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)CCOCCOCCOCCOCCOCCC(=O)N4CCC(NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c7)n6)cc5F)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: VLYMRIROHVATMC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4-T (unknown origin)
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1482.57
Compound (SMILES): Fc1cc(COC2CCN(Cc3ncc4ccccn34)CC2)ccc1Cl
InChIKey: ZUMBSOUAZGHFML-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 373.86, ALogP 4.31, HBA 4, HBD 0, PSA 29.77, QED 0.67
Compound (SMILES): COC(=O)/C=C/C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: QEHLIVYTSIQCOG-IECKCJDVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 473.53, ALogP 3.14, HBA 5, HBD 3, PSA 113.6, QED 0.26
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(Cl)c3)ccc21
InChIKey: PVOBYGZZJBTECM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 assay
Measurement: Ki = 44140 nM (pChEMBL 4.360000133514404)
Descriptors: MW 364.81, ALogP 2.13, HBA 5, HBD 2, PSA 107.08, QED 0.69
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: SKYWZJSPKJHTND-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]7-OH-DPAT from human D4.4 receptor expressed in HEK293T cell membrane incubated for 1.5 hrs by MicroBeta scintillation counting method
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 383.92, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCCCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: YGICGPIICUVLIA-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC7 (501 to 952 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 44110 nM (pChEMBL 4.360000133514404)
Descriptors: MW 616.74, ALogP 6.57, HBA 9, HBD 3, PSA 141.87, QED 0.08
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1ccccc1N3
InChIKey: BWRNJLCKNKEQNF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R/T790M mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 397.43, ALogP 3.19, HBA 8, HBD 1, PSA 83.96, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1CC(N)=O)C(C)C
InChIKey: QTHGVXWBMQNWSU-CXZWWHDOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 (Phe21 to Gly467 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 769.24, ALogP 1.52, HBA 8, HBD 6, PSA 234.17, QED 0.13
Compound (SMILES): Cc1cc(-c2cc(Cl)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: XWZJJCICBZFART-SFHVURJKSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Inhibition of BIKE (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.86, ALogP 4.25, HBA 4, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(-c3nccs3)cnc21
InChIKey: JCFWZNDGAJNQKA-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 380.43, ALogP 2.55, HBA 8, HBD 3, PSA 132.94, QED 0.5
Compound (SMILES): O=C(/C=C/c1csc(Br)n1)NO
InChIKey: NJCGMBWXZHLNNO-OWOJBTEDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal his-tagged human recombinant HDAC8 expressed in Sf9 insect cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 249.09, ALogP 1.42, HBA 4, HBD 2, PSA 62.22, QED 0.47
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc([Si](C)(C)CCCCCC)cc1O
InChIKey: NXDNFWWIQWANPZ-LEWJYISDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 148.63 nM (pChEMBL 6.829999923706055)
Descriptors: MW 386.65
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C(C)(C)C#N)nc1
InChIKey: JDUUUKXVZOZLSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 108.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 443.51, ALogP 5.62, HBA 6, HBD 1, PSA 96.07, QED 0.38
Compound (SMILES): CC(CNC(=O)/N=C(\N)NCCCc1nnc(N)s1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JEOHHJMBZWYLOK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 367.52, ALogP 1.88, HBA 5, HBD 4, PSA 131.31, QED 0.33
Compound (SMILES): COCC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIKey: KCDXXXPORYWJAK-ZACQAIPSSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzymatic Assay: un-Phosphorylated (UP): The inhibitor potency of the exemplified compounds was determined in an enzyme discontinuous assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.2 μL was transferred to the wells of a 384-well plate. For the isoforms of FGFR (−1, −2, −3 wild-type and mutant isoforms, −4) including un-phosphorylated (UP)proteins, a 5 μL/well volume of enzyme diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated with inhibitor for 5 to 15 minutes at ambient temperature. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The reaction was initiated by the addition of a 5 μL/well volume containing both biotinylated EQEDEPEGDYFEWLE (SEQ ID: 1) peptide substrate and ATP in assay buffer. The 10 μL/well reaction concentration of the peptide substrate was 500 nM whereas the ATP concentration was maintained near or below the ATP Km for each FGFR isoform. The ATP Km values were pre-determined for each FGFR isoform in a separate series of experiments. The reaction plate was incubated at 25° C. for 1 hr and the reactions were ended with the addition of 5 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 45 mM EDTA, 600 nM staurosporin, with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for −10 minutes at ambient temperature before scanning on a PheraStar plate reader (BMG Labtech) instrument.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 479.59, ALogP 1.29, HBA 9, HBD 2, PSA 115.4, QED 0.56
Compound (SMILES): O=C(C1CCS(=O)(=O)CC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1
InChIKey: ARAGAGXUWLVCPT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 (unknown origin) using fluorogenic substrate preincubated for 15 min followed by NADPH addition measured after 2 hrs by fluorescence method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 591.73, ALogP 5.32, HBA 9, HBD 0, PSA 132.29, QED 0.34
Compound (SMILES): Fc1ccccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: LTZBIXNEMCGPQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 300.76, ALogP 4.2, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cn(-c3ccc(O)c(C(=O)O)c3)nn2)cc1
InChIKey: IEQRLIKEMUPGKV-UHFFFAOYSA-N
Target: Glutaryl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q92947
Assay: Binding affinity to GCDH in human MCF7 cell lysate by pull down assay based LC-MS/MS analysis
Measurement: EC50 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 396.36, ALogP 1.54, HBA 7, HBD 4, PSA 154.64, QED 0.47
Compound (SMILES): Cn1c(=O)[nH]c2ccccc2c1=O
InChIKey: LFGZKCYBINPOTA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human wild type adenosine A3 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 176.17, ALogP 0.23, HBA 3, HBD 1, PSA 54.86, QED 0.62
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCCC4)n[nH]c3c2)ncc1Cl
InChIKey: PWWAHLKXBBYGEW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr and measured by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520, ALogP 3.89, HBA 8, HBD 5, PSA 139.96, QED 0.24
Compound (SMILES): O=C1NC(c2c(F)cccc2Cl)Nc2cccc(Cl)c21
InChIKey: LRNRPLFSBRYMGJ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to N-terminal His6-TEV-tagged human SMARCA2B transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant at 30 uM by ITC analysis
Measurement: Kd = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 311.14, ALogP 3.99, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3ccccc23)cc1
InChIKey: LXFBRCJVMLSGFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 499.51, ALogP 4.54, HBA 4, HBD 2, PSA 102.15, QED 0.41
Compound (SMILES): CCCCCNC(=O)/N=C(\N)Nc1cccc(-c2sc(N)nc2C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SAHFQHAGSURLMS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 360.49, ALogP 3.33, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O
InChIKey: FOLBUOCDMKFOGO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 509.59, ALogP 2, HBA 8, HBD 3, PSA 151.79, QED 0.44
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCC(OCc2ccc(F)c(F)c2)CC1
InChIKey: NXHYXFTYHKKMBV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.88, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Cc1cc(N)nc(CCCN2CC(F)(F)C2)c1
InChIKey: VXUPTLRCBSMECG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 6268 nM (pChEMBL 5.199999809265137)
Descriptors: MW 241.28, ALogP 1.86, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCCC4)[nH]3)oc12
InChIKey: UCJMBWXOKLINTN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of C-terminal His6-tagged BRD2 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 11.07 nM (pChEMBL 7.960000038146973)
Descriptors: MW 569.68, ALogP 8.01, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: WHSMMBZAXHBZQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.54, ALogP 3.26, HBA 3, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OCc3ccccc3)cc3c1[C@H](C2)N(C)CC3
InChIKey: WQTVQOIRXFVOPO-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) incubated for 60 mins followed by 10 mins incubation in dark at room temperature by FLIPR method
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 431.53, ALogP 5.04, HBA 5, HBD 0, PSA 40.16, QED 0.55
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4cnc(OC)c(OC)c4)cc23)C1
InChIKey: RQDDWMKILMSXBN-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 2678 nM (pChEMBL 5.570000171661377)
Descriptors: MW 413.5, ALogP 3.19, HBA 8, HBD 1, PSA 89.47, QED 0.66
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(F)c4F)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: YTWCQIKBJJULGY-WIXLDOGYSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Inhibition of His-tagged recombinant human Gal-1 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 621.35, ALogP 3.83, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCC(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: UTUQZVZEFFVLGM-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC7 (501 to 952 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 37150 nM (pChEMBL 4.429999828338623)
Descriptors: MW 499.55, ALogP 3.68, HBA 9, HBD 3, PSA 136.08, QED 0.21
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
InChIKey: WTPMKFXZAUAECV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured every 30 sec for 10 mins for by fluorescence based assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 590.05, ALogP 6.28, HBA 5, HBD 3, PSA 95.59, QED 0.3
Compound (SMILES): Cl.NC/C(=C/F)[C@@H]1Cc2ccccc2O1
InChIKey: LERSIUPHHFRESY-GLPDOFEKSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAO
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 193.22, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Antagonist activity at human alpha4beta1delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CC4CCCCC4)CC3)nc12
InChIKey: TUKXXYVPWUSZAM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 400.59, ALogP 4.13, HBA 5, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)Cc2ccccc2)B(O)O)cc1C
InChIKey: KIEVZOTYTPVHCW-KRWDZBQOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta-5i subunit in human PBMC using Ac-ANW-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 311.19
Compound (SMILES): NS(=O)(=O)c1ccc(NCCC(=O)c2ccc3ccccc3c2)cc1
InChIKey: SJWNOQILXJWPSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 354.43, ALogP 3.17, HBA 4, HBD 2, PSA 89.26, QED 0.67
Compound (SMILES): CC(C)c1c(-c2ccncc2CO)[nH]c2ccc(C3CCNCC3)cc12
InChIKey: MFXBSSFPPJPYPW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 349.48, ALogP 4.31, HBA 3, HBD 3, PSA 60.94, QED 0.66
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@H](C(=O)O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: JTFVVDMVICDHIG-KNBMTAEXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.6, ALogP 3.41, HBA 7, HBD 3, PSA 142.92, QED 0.46
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CCN(C(C)C)C(C)C)CC3)nc12
InChIKey: RKANPVDHWNNOIX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 431.65, ALogP 3.67, HBA 6, HBD 1, PSA 51.71, QED 0.66
Compound (SMILES): Cc1nc(C)c(C)c(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)c1C
InChIKey: VXASVEDHEJYYKS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 375.56, ALogP 6.05, HBA 2, HBD 2, PSA 40.71, QED 0.58
Compound (SMILES): CC(C)N1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: UBHPJEJMHASIRC-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 8722 nM (pChEMBL 5.059999942779541)
Descriptors: MW 461.55, ALogP 3.24, HBA 7, HBD 2, PSA 86.28, QED 0.6
Compound (SMILES): COc1ccc(Oc2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc1
InChIKey: BGMTVROBCGUEED-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 403.45, ALogP 2.67, HBA 9, HBD 3, PSA 134.09, QED 0.43
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: ACHUFQQVWLUZBB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by UV spectrophotometric analysis
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 516.42, ALogP 4.47, HBA 6, HBD 1, PSA 94.22, QED 0.52
Compound (SMILES): CNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO)Cc1ccccc1
InChIKey: FPSMXPGSVWPWCG-AQNXPRMDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.66, ALogP 4.19, HBA 6, HBD 3, PSA 95.5, QED 0.23
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1c(Cl)cccc1N3
InChIKey: GMZZIPZXUDZPAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R/T790M mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.82, ALogP 3.82, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4cc(Cl)cc(Cl)c4)nc4ccc(OC)cc34)ccc21
InChIKey: AJEFISVRCYRSMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 assay
Measurement: Ki = 69370 nM (pChEMBL 4.159999847412109)
Descriptors: MW 569.47, ALogP 6.09, HBA 6, HBD 2, PSA 116.31, QED 0.26
Compound (SMILES): COc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1OC
InChIKey: JLKHBMWSIKCZJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 586.78, ALogP 5.76, HBA 8, HBD 1, PSA 98.93, QED 0.19
Compound (SMILES): Cc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1
InChIKey: HAXBJJXPLDXDIL-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD expressed in Jurkat cells incubated for 24 hrs by Gal4 luciferase reporter gene assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 470.02, ALogP 4.22, HBA 5, HBD 1, PSA 78.43, QED 0.71
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@@H](CO)C4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OJCCILOGVJUOQQ-XOBRGWDASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.57, ALogP 2.54, HBA 7, HBD 3, PSA 125.85, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(S(N)(=O)=O)cc2)c(O)c1
InChIKey: OLSDZVJYZZHMGD-UDWIEESQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 390.47, ALogP 1.65, HBA 6, HBD 3, PSA 125.09, QED 0.49
Compound (SMILES): COc1ccc(/C=C2\N=C(Nc3ccccc3)NC2=O)cc1
InChIKey: XSEOLUNNBOQVET-PTNGSMBKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 293.33, ALogP 2.63, HBA 4, HBD 2, PSA 62.72, QED 0.86
Compound (SMILES): Fc1ccc(Cl)c(-c2ccc(NC[C@@H]3CC34CCN(CC3CCCCC3)CC4)nn2)c1
InChIKey: UVCHETWFSHFZKO-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of rat muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 443.01, ALogP 6.03, HBA 4, HBD 1, PSA 41.05, QED 0.59
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3CCc3ccccc32)cc1
InChIKey: PIFRDJSZUBDABK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.48, ALogP 4.38, HBA 3, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NCC(C)C2CCCCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DKQRSYXCMBPAAM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 414.58, ALogP 4.35, HBA 4, HBD 4, PSA 118.42, QED 0.43
Compound (SMILES): O=C(NC(=S)Nc1cccnc1Cl)c1ccc2c(c1)OCO2
InChIKey: DYJDDJVVVMHYEH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7R stably transfected in human 1321N1 cells assessed as reduction in BzATP-induced activity incubated for 5 to 10 mins by EtBr staining based fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 335.77, ALogP 2.59, HBA 5, HBD 2, PSA 72.48, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cccc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: HNOKTFCAKLWNGB-GFCCVEGCSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.33, ALogP 6.41, HBA 5, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2ccc(cc2)CSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: YQOPVQXIKMEFFV-SIXPOYHZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1135.43
Compound (SMILES): COc1cc(S(N)(=O)=O)cc(OC)c1OCCC(N)C1COc2ccccc2O1
InChIKey: RUMNOCQXRVXQHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 424.48, ALogP 1.29, HBA 8, HBD 2, PSA 132.33, QED 0.65
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc(Cl)cc4Cl)nc4ccccc34)ccc21
InChIKey: VHPOSNFPLLINNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 assay
Measurement: Ki = 19190 nM (pChEMBL 4.71999979019165)
Descriptors: MW 539.44, ALogP 6.08, HBA 5, HBD 2, PSA 107.08, QED 0.28
Compound (SMILES): CCNC1=NC(c2ccc(F)cc2)NC(=O)N1
InChIKey: XWRLROSVVBGPPA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition Assay: Human recombinant GSK-3β was purchased from Millipore (Millipore Iberica S.A.U.) The prephosphorylated polypeptide substrate was purchased from Millipore (Millipore Iberica SAU). Kinase-Glo Luminescent Kinase Assay was obtained from Promega (Promega Biotech Iberica, SL). ATP and all other reagents were from Sigma-Aldrich. Assay buffer contained 50 mM 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid (HEPES) (pH 7.5), 1 mM ethylenediaminetetraacetic acid (EDTA), 1 mM ethylene glycol tetraacetic acid (EGTA), and 15 mM magnesium acetate. The method developed by Baki was followed [Baki et al. Assay and Drug Development Technologies 2007, 5(1),75-83] to analyze the inhibition of GSK-3β. Kinase-Glo assays were performed in assay buffer using white 96-well plates. In a typical assay, 10 μL (10 μM) of test compound (dissolved in DMSO at 1 mM concentration and diluted in advance in assay buffer to the desired concentration) and 10 μL (20 ng) of enzyme were added to each well followed by 20 μL of assay buffer containing 25 μM substrate and 1 μM adenosine triphosphate (ATP). The final DMSO concentration in the reaction mixture did not exceed 1%. After a 30 minutes incubation at 30° C., the enzymatic reaction was stopped with 40 μL of Kinase-Glo reagent. Glow-type luminescence was recorded after 10 minutes using a Fluoroskan Ascent multimode reader.
Measurement: IC50 = 12570 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.25, ALogP 1.1, HBA 3, HBD 3, PSA 65.52, QED 0.72
Compound (SMILES): Nc1nc(N)nc(NCCCCCCN2CCN(c3ccccc3)CC2)n1
InChIKey: URACJDWODSYSKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 370.51, ALogP 1.83, HBA 8, HBD 3, PSA 109.22, QED 0.57
Compound (SMILES): c1cncc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)c1
InChIKey: VFLXVDWCZHLLLM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 344.38, ALogP 2.73, HBA 7, HBD 1, PSA 77.23, QED 0.61
Compound (SMILES): CCCNNC(=O)c1cnc(N2CCN(C)CC2)nc1
InChIKey: BDJOGKDUEGBNPC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using (Abz-SRGK(thio-TFA)FFRR-NH2) as substrate preincubated for 5 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 278.36, ALogP -0.13, HBA 6, HBD 2, PSA 73.39, QED 0.58
Compound (SMILES): NC(=O)c1cccc(NC(=O)CCC(=O)NCCc2cn(CCNS(=O)(=O)c3cccc(C(=O)O)c3)nn2)c1
InChIKey: MUOMSHSMJCWQFH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Affinity Biochemical interaction: (inhibition of histone ADP-ribosylation, detected using chemiluminescence assay kit) EUB0002249a PARP14
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 557.59, ALogP 0.13, HBA 9, HBD 5, PSA 215.47, QED 0.18
Compound (SMILES): CNCc1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: QNKLBACGOUFKKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.83, ALogP 2.81, HBA 4, HBD 3, PSA 65.61, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(CNc2ccc3nc4n(c(=O)c3c2)CCCCC4)cc1)NO
InChIKey: PXSXCOJDFYVRBV-FMIVXFBMSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) by colorimetric method
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 404.47, ALogP 3.25, HBA 6, HBD 3, PSA 96.25, QED 0.34
Compound (SMILES): CN1CCC(C(=O)N(CC23CCC(c4nc(C5CC5)no4)(CC2)CC3)c2cccc(-c3nc(C4CC4)no3)c2)CC1
InChIKey: KUTWRPJPBIBXQX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 (unknown origin) using fluorogenic substrate preincubated for 15 min followed by NADPH addition measured after 2 hrs by fluorescence method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 556.71, ALogP 5.84, HBA 8, HBD 0, PSA 101.39, QED 0.34
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc5cc[nH]c5n4)CC3)cc2[nH]c1=O
InChIKey: CKCMEFFRRGTNSY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 114.1 nM (pChEMBL 6.940000057220459)
Descriptors: MW 388.48, ALogP 2.68, HBA 5, HBD 2, PSA 80.91, QED 0.56
Compound (SMILES): Cl.Oc1c(Cl)cccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: QMALRJOFZALGHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 316.76, ALogP 3.9, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): COc1cc(OC)c(Cl)c(CCc2cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n[nH]2)c1Cl
InChIKey: CGXQXIOHFLFFRH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 37.63 nM (pChEMBL 7.420000076293945)
Descriptors: MW 515.45, ALogP 4.81, HBA 6, HBD 2, PSA 82.3, QED 0.37
Compound (SMILES): COc1ccc(Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)cc1
InChIKey: WHIVEJRXLVQUCK-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.54, ALogP 4.61, HBA 5, HBD 2, PSA 84.86, QED 0.55
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: PRBOQCWKGNKHPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.25, ALogP 1.88, HBA 4, HBD 2, PSA 111.98, QED 0.84
Compound (SMILES): CN1C=C(c2ccc3ccn(Cc4ccccn4)c3c2)C2C=CNC2C1=O
InChIKey: RUUNUTOBMVHUHT-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of His-tagged recombinant BRDT (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.43, ALogP 3, HBA 4, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1C[C@@H]2C[C@H]1CO2
InChIKey: MXJZKDHDEKITDX-WRRICFGBSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 by FRET assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 515.95, ALogP 1.88, HBA 10, HBD 3, PSA 127.3, QED 0.47
Compound (SMILES): CCCOC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: AMDVLSYFJVONRJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.56, ALogP 2.03, HBA 10, HBD 2, PSA 153.45, QED 0.48
Compound (SMILES): O=C1OC(c2ccccc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: MTZUCXNHOJAVMA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 414.94, ALogP 6.15, HBA 5, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(Cl)n2)ccn1
InChIKey: ZVSNSFQQKSZZMY-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.89, ALogP 4.12, HBA 6, HBD 2, PSA 99.36, QED 0.69
Compound (SMILES): COC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1
InChIKey: UPHDUFXIMWSSFT-NLFFAJNJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human A-431 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.58, ALogP 3.42, HBA 9, HBD 2, PSA 99.53, QED 0.55