lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3cccc(C)c3c2=O)cc1
InChIKey: QHZHYJGSVMYZHH-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 336.4, ALogP 2.29, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)Nc2ccccc2C(N)=O)CC1.Cl
InChIKey: UAHLODPDQMVDNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 410.52, ALogP 2.73, HBA 5, HBD 2, PSA 87.9, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1F
InChIKey: GYQGWMAYFQZINJ-MRXNPFEDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 405.43, ALogP 3.22, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): FC(F)(F)c1cc(NC(=S)N2CCC(Nc3ncnc4[nH]ncc34)CC2)cc(C(F)(F)F)c1
InChIKey: YKQIPNZXUROOPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 489.45, ALogP 4.66, HBA 5, HBD 3, PSA 81.76, QED 0.36
Compound (SMILES): COc1cc(Oc2ccc(OC(F)(F)F)c(F)c2OC)c(C(=O)Nc2ccnc(C(N)=O)c2)c(F)c1C(F)(F)F
InChIKey: OUXUOQPRJFFUNP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells applied electrical stimulus 10 Hz for 10 seconds measuring relaxation to the resting state followed by post stimulation by E-VIPR Assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 581.37, ALogP 5.44, HBA 7, HBD 2, PSA 122, QED 0.34
Compound (SMILES): CCCCCn1c(-c2ccccc2)nc2c(NCCCO)nccc21
InChIKey: HAPFPPVHADKZBW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 60050 nM (pChEMBL 4.21999979019165)
Descriptors: MW 338.45, ALogP 4.08, HBA 5, HBD 2, PSA 62.97, QED 0.58
Compound (SMILES): CN(C)c1ccnc(C(=O)NCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIKey: FXEOQVXKUCGIFC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-labeled RHKK(Ac) LM peptide as substrate incubated for 60 mins by electrophoretic mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.64, ALogP 5.6, HBA 4, HBD 1, PSA 45.23, QED 0.26
Compound (SMILES): N#Cc1ccc(N2C(=O)C3CCc4cc(-c5cccnc5)ccc4N3C2=S)cc1C(F)(F)F
InChIKey: OXXJVZPXBHHDMZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 3906 nM (pChEMBL 5.409999847412109)
Descriptors: MW 464.47, ALogP 5.09, HBA 4, HBD 0, PSA 60.23, QED 0.49
Compound (SMILES): CC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C1=O
InChIKey: FPMAPYXWIROABY-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 578.12, ALogP 4.74, HBA 4, HBD 3, PSA 113.67, QED 0.42
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(N4CCN(C)CC4)c3)oc12
InChIKey: JZQDLLZYRAQHNX-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.53, ALogP 4.39, HBA 7, HBD 0, PSA 64.38, QED 0.41
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(NCC4(F)CNC4)n3)cc12
InChIKey: ISIXNXHKBYXIPG-UHFFFAOYSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 312.35, ALogP 2.05, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)ccnc5[nH]4)c3n2)c1
InChIKey: CCSOVVHDJCHJRR-UHFFFAOYSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 550.65, ALogP 4.85, HBA 8, HBD 4, PSA 123.33, QED 0.19
Compound (SMILES): Oc1cccc([C@@]23CCC[C@H]([C@H]2O)N(CCc2ccccc2)CC3)c1
InChIKey: YJDWRJHIVSZYJV-VSKRKVRLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by luminescence assay
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): CN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1ccc(OC(=O)NCCCl)cc1
InChIKey: VWYHZCHSDUDVFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 553.06, ALogP 6.05, HBA 7, HBD 2, PSA 101.24, QED 0.12
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(OC(F)(F)F)c4)n2CCO3)ccn1
InChIKey: PCAMVFAVWHIYLC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsomes CYP2C9 using diclofenac as substrate by MUX-MS/MS analysis
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 453.42, ALogP 5.35, HBA 7, HBD 1, PSA 74.09, QED 0.45
Compound (SMILES): O=C(CSc1nnns1)Nc1ccc(Cl)cn1
InChIKey: GKEJQKXRTFTBNH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at pH 7 measured by plate reader method
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 287.76, ALogP 1.71, HBA 7, HBD 1, PSA 80.66, QED 0.86
Compound (SMILES): COc1ncc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)cn1
InChIKey: BWYFYBZRPGFXFB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.4, ALogP 3.08, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)CCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H]2CC1
InChIKey: VHCDDLXLSXWXKR-JRSNIIRSSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as reduction in LPS-induced IL-1beta release
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 561.66, ALogP 2.27, HBA 10, HBD 1, PSA 146.11, QED 0.21
Compound (SMILES): CN1CCN(c2cc(Nc3ncc4c(-c5ccc6ncccc6c5)c[nH]c4n3)ccn2)CC1
InChIKey: CZPMGTUGXOCTDM-UHFFFAOYSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 436.52, ALogP 4.06, HBA 7, HBD 2, PSA 85.86, QED 0.44
Compound (SMILES): COCCNc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1
InChIKey: SXGVUCHAQHUKNL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated with enzyme for 30 mins followed by incubation with substrate for 30 mins by Amplex Red reagent based fluorometric method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 477.54, ALogP 3.97, HBA 9, HBD 1, PSA 110.49, QED 0.19
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3cc(F)ccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AKHYEKNKKQDKLB-LHTYZOCXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1092.25
Compound (SMILES): COc1cccc2c1C(=O)C(O)(O)C2=O
InChIKey: XVWORVSADFUVQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 208.17, ALogP -0.24, HBA 5, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc3[nH]nc(C(=O)c4c(F)ccc(NS(=O)(=O)Cc5ccccc5)c4F)c3c2)cc1
InChIKey: OGNOHOPSWWOASA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to wild-type human partial length BRAF (S429 to E741 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 583.6, ALogP 3.72, HBA 7, HBD 3, PSA 164.97, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: QKRVPIRSSDQSTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.34, ALogP -1.36, HBA 6, HBD 3, PSA 144.12, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCc1cccnc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: NHGFIVRJXHRKQA-FQEQRRFLSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1094.29
Compound (SMILES): O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(O)c(Br)c1
InChIKey: RSWOWPQBBHZSEM-WQLSENKSSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.17, ALogP 3.34, HBA 5, HBD 1, PSA 72.83, QED 0.5
Compound (SMILES): C1=C[C@H](c2cccnc2)NCC1
InChIKey: KNPGBZJGBROZLM-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from rat brain membrane alpha4beta2 nAChR
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 160.22, ALogP 1.67, HBA 2, HBD 1, PSA 24.92, QED 0.63
Compound (SMILES): Cc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn(C)n3)c(Cl)c2Cl)c1=O
InChIKey: IJMLGRJLGUDSJZ-OYHNWAKOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 E76K mutant expressed in Escherichia coli using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 533.46, ALogP 4.01, HBA 9, HBD 1, PSA 100.43, QED 0.54
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)c(Cl)c2)cc1
InChIKey: QBCNRSGMLSPYQX-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 526.08, ALogP 7.06, HBA 3, HBD 1, PSA 49.77, QED 0.32
Compound (SMILES): CC(C)(NC(=O)c1cnc(-n2cc(C(N)=O)cn2)nc1O)c1ccccc1
InChIKey: LSPDBPKGKVRTML-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 366.38, ALogP 1.13, HBA 7, HBD 3, PSA 136.02, QED 0.62
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](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)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](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIKey: NSRUZPQBQJOKTO-PMFODGSZSA-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 60 mins by HTRF assay
Measurement: EC50 = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 4811.29
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)nc2)CC1
InChIKey: HCQSCFIMXNZNRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.57, ALogP 4.22, HBA 9, HBD 2, PSA 99.27, QED 0.38
Compound (SMILES): Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C(F)F
InChIKey: IQOAJMSCDHFOGX-SFYZADRCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human serum using 13C5-15N5-AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 15 mins by LC/MS based assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 294.26, ALogP 1.2, HBA 4, HBD 2, PSA 91.5, QED 0.89
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](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)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: YUKIPFYNBXVVHA-WWBLIYEFSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1580.86
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)[C@@H]2C1
InChIKey: QOBTZUHQCVTKEO-NBGIEHNGSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 487.99, ALogP 5.75, HBA 4, HBD 2, PSA 73.49, QED 0.38
Compound (SMILES): O=S(=O)(/C=C/c1ccc(Cl)cn1)c1cccc(Cl)c1
InChIKey: XFMUGTNQRQKPTG-VOTSOKGWSA-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 = 1512 nM (pChEMBL 5.820000171661377)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1
InChIKey: LRDKNOOIIXFIOE-MRXNPFEDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.37, ALogP 6.08, HBA 2, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): CC1CN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)CCN1c1ccc(C#N)cn1
InChIKey: SIGJOEOOTHOPLI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 455.57, ALogP 2.46, HBA 8, HBD 0, PSA 107.26, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCC5)c4)cc23)cn1
InChIKey: PMSDXFRJIMIWMZ-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: Wnt activity assay: Reporter cell lines were generated by stably transducing cells of cancer cell lines (e.g., colon cancer) with a lentiviral construct that include a Wnt-responsive promoter driving expression of the firefly luciferase gene.Lentiviral constructs were made in which the SP5 promoter, a promoter having eight TCF/LEF binding sites derived from the SP5 promoter, was linked upstream of the firefly luciferase gene. The lentiviral constructs included a hygromycin resistance gene as a selectable marker. The SP5 promoter construct was used to transduce SW480 cells, a colon cancer cell line having a mutated APC gene that generates a truncated APC protein, leading to de-regulated accumulation of β-catenin. A control cell line was generated using another lentiviral construct containing the luciferase gene under the control of the SV40 promoter which does not require β-catenin for activation.Cultured SW480 cells bearing a reporter construct were distributed at approximately 10,000 cells per well into 384 well multiwell plates. Compounds were then added to the wells in half-log dilutions using a three micromolar top concentration. A series of control wells for each cell type received only buffer and compound solvent. Twenty-four hours after the addition of compound, reporter activity for luciferases was assayed, for example, by addition of the BrightGlo luminescence reagent (Promega) and the Victor3 plate reader (Perkin Elmer). Readings were normalized to DMSO only treated cells, and normalized activities were then used for the IC50 calculations.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.5, ALogP 3.88, HBA 6, HBD 2, PSA 96.03, QED 0.48
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3c(c2)OCCO3)nc1NC1CC1
InChIKey: PIXMXXAIRNOCBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 352.32, ALogP 3.58, HBA 6, HBD 2, PSA 68.3, QED 0.88
Compound (SMILES): COC(=O)c1scc(C)c1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1[N+](=O)[O-]
InChIKey: UNXDRANXNQFLAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 4395 nM (pChEMBL 5.360000133514404)
Descriptors: MW 541.63, ALogP 4.57, HBA 12, HBD 2, PSA 134.99, QED 0.22
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2CCN(C3CC3)C2)cc1)c1ccccc1
InChIKey: QDNJZFSSWGBXNV-BXGDTPBJSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 439.6, ALogP 6.08, HBA 3, HBD 2, PSA 43.7, QED 0.42
Compound (SMILES): Nc1cc(-c2cccs2)cc2c1c(=O)[nH]c1ccccc12
InChIKey: ASZOOPMNPPMVDV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (110 to 452 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in yeast expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.36, ALogP 3.99, HBA 3, HBD 2, PSA 58.88, QED 0.41
Compound (SMILES): CCCNc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIKey: XDBFEJAQPVULSO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human FADD-deficient Jurkat I 2.1 cells assessed as protection against TNFalpha-induced necroptosis measured after 24 hrs by MTS assay
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 220.23, ALogP 2.29, HBA 4, HBD 2, PSA 83.85, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C(C)C)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
InChIKey: QDBOZMKCUJPJAU-XENDSNIWSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of Eu-labeled H3B1-22R from RXFP3 (unknown origin) stably expressed in CHO-K1 cells by competition binding assay
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 4652.45
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(OC)cn2)c1OC
InChIKey: AKROLHBODHQJQB-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 449.47, ALogP 2.4, HBA 9, HBD 3, PSA 140.25, QED 0.47
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)CSS(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZLHBFRKZRYGEGO-SBKRINIZSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain assessed as reduction in p-nitoaniline release using Nalpha-benzoyl-L-arginine 4-nitroanilide hydrochloride as substrate measured after 1 hr
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 589.79, ALogP 1.42, HBA 7, HBD 5, PSA 160.72, QED 0.1
Compound (SMILES): NC(=O)C(SCC1CCCCC1)C1CCCC1
InChIKey: QKMXCCIPCFHTEU-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 255.43, ALogP 3.34, HBA 2, HBD 1, PSA 43.09, QED 0.82
Compound (SMILES): CCN(CC)C(=O)CN(Cc1ccc(OCCF)cc1)c1cc(C)cc(C)c1
InChIKey: CCHYYOJENQTOBD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.51, ALogP 4.53, HBA 3, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncccn2)c1OC
InChIKey: XPHMHCUYKWFASJ-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 419.45, ALogP 2.39, HBA 8, HBD 3, PSA 131.02, QED 0.53
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1ccccc1COC(CCNC)c1ccccc1)C2=O
InChIKey: XDPQSVIISXTPBU-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.61, ALogP 3.87, HBA 7, HBD 2, PSA 82.62, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KKGFKAITEKCBRV-JLQGYNGPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1108.27
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](OC(=O)CNc2cccc(-c4nnn[nH]4)c2)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: QJLZXTWHAOFSQG-OUVAQKMOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 659.92, ALogP 7.79, HBA 8, HBD 2, PSA 119.09, QED 0.3
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2cc(Br)c(N)c(Br)c2)CC1
InChIKey: ANKWCLUOSBVZSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells in presence of serotonin incubated for 60 mins
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 652.84, ALogP 4.69, HBA 7, HBD 3, PSA 127.75, QED 0.25
Compound (SMILES): Cc1ccc(CSCc2ccc(-c3nc(-c4ccccn4)no3)o2)cc1
InChIKey: CFNJKHLTWHEJMG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 363.44, ALogP 5.13, HBA 6, HBD 0, PSA 64.95, QED 0.47
Compound (SMILES): O=C(c1cc(C(F)(F)F)[nH]n1)N1CCc2[nH]c3c(F)cc(C(F)(F)F)cc3c2C1
InChIKey: GBXCFWVSZKMKGA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 420.29, ALogP 4.27, HBA 2, HBD 2, PSA 64.78, QED 0.58
Compound (SMILES): N#Cc1c(Cn2c(=O)n(C[C@H]3CC[C@H](C(=O)Nc4ccncc4)CC3)c(=O)c3c(F)cccc32)cccc1C(F)(F)F
InChIKey: RFNNKKMUXMUNHH-WGSAOQKQSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 579.55, ALogP 5.08, HBA 7, HBD 1, PSA 109.78, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-n2cc(CCOC(=O)CC(C)C)nn2)cc1
InChIKey: URVFKODAMUKROK-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 421.5, ALogP 4.35, HBA 6, HBD 2, PSA 98.14, QED 0.53
Compound (SMILES): CC(C)(CO)CNC1=NC(=O)/C(=C/c2csc(-c3ccc(OC(F)(F)F)cc3)n2)S1
InChIKey: NCRFCDVQLGWKBS-AUWJEWJLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 457.5, ALogP 4.29, HBA 7, HBD 2, PSA 83.81, QED 0.63
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)c1cc(N2CCc3c(C(=O)NCCO)cccc32)ncn1
InChIKey: LSVQMLKTCWDXIQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 456.42, ALogP 3.14, HBA 6, HBD 2, PSA 95.42, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: YDLFTLUQSYBTJQ-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 406.41, ALogP 2.31, HBA 6, HBD 1, PSA 95.32, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: DFQHKYRGJBTDLZ-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 482.59, ALogP 4.35, HBA 8, HBD 3, PSA 100, QED 0.38
Compound (SMILES): COc1ccc(Nc2nnc([C@H](C)[C@H]3CC[C@@H](c4ccnc5ccc(F)cc54)CC3)o2)cc1
InChIKey: CGUYWCSHGLMIRC-KURKYZTESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 446.53, ALogP 6.59, HBA 6, HBD 1, PSA 73.07, QED 0.36
Compound (SMILES): CCNC(=O)c1ccc(NC(C)=O)c(OCc2ccccc2)c1F
InChIKey: ZLWZIPUFCNBIGO-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.36, ALogP 3.11, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): CC(C)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)C1NC(=O)NC1=O
InChIKey: BDABWUWFXFDEHQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.42, ALogP 3.28, HBA 3, HBD 3, PSA 91.06, QED 0.59
Compound (SMILES): Cc1c(-c2cc3c(cc2F)NC(=O)/C3=C\c2cc3ncccc3[nH]2)cnc2c1NCCO2
InChIKey: VETQJCCLTCSMCF-APSNUPSMSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human HPK1 expressed in baculovirus infected insect cells using SRKS1 peptide as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by TR-FRET assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 427.44, ALogP 4.37, HBA 5, HBD 3, PSA 91.93, QED 0.41
Compound (SMILES): CN(C)CCc1ccc(-c2nc(N)nc3ccccc23)cc1
InChIKey: VJQSQKPUXYCTND-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to MTH1 in human K562 cells assessed as thermal stabilization preincubated for 30 mins followed by heating at 52 degree C for 3 mins by CETSA-based Western blot analysis
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 292.39, ALogP 2.98, HBA 4, HBD 1, PSA 55.04, QED 0.8
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3cccc(N4CCNCC4)c3)cnc2N)cc(F)c1OC
InChIKey: QXIDSSPGGSFJDS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.61, ALogP 3.71, HBA 7, HBD 3, PSA 109.58, QED 0.43
Compound (SMILES): CN(c1nc2nnc(-c3ccc(-c4c[nH]nc4F)cc3O)cc2s1)C1CCNC1
InChIKey: NXUHVKLYQJXFKO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 411.47, ALogP 2.79, HBA 8, HBD 3, PSA 102.85, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3cc4ccccc4cn3)C2)cc1
InChIKey: HUKPFWLRPMADDJ-HXUWFJFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.47, ALogP 3.91, HBA 4, HBD 2, PSA 74.33, QED 0.69
Compound (SMILES): COc1cc2nccc(Oc3ccc(N/C(Cc4ccsc4)=N\S(=O)(=O)Cc4ccc(F)cc4)cc3F)c2cc1OC
InChIKey: OPYFULVGERLTGS-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 = 44.25 nM (pChEMBL 7.349999904632568)
Descriptors: MW 609.68, ALogP 6.97, HBA 7, HBD 1, PSA 99.11, QED 0.13
Compound (SMILES): O=S(=O)(/C=C/c1ccncc1)c1ccccc1F
InChIKey: MMUALWVYSQJFMK-JXMROGBWSA-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 263.29, ALogP 2.67, HBA 3, HBD 0, PSA 47.03, QED 0.85
Compound (SMILES): CC(C)C[C@H](N)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: FMYVVZDAVLJCHI-VTGDPKQBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 952.13, ALogP -2.03, HBA 12, HBD 12, PSA 360.25, QED 0.03
Compound (SMILES): COc1cc2nccc(Oc3ccc(N/C(Cc4ccccc4)=N\S(=O)(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIKey: FYULUCXWGFEWGX-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 = 76.55 nM (pChEMBL 7.119999885559082)
Descriptors: MW 585.66, ALogP 6.77, HBA 6, HBD 1, PSA 99.11, QED 0.14
Compound (SMILES): COc1ccc(-c2nc(C(=O)NC3CCC(O)CC3)cs2)c2c1oc1ccccc12
InChIKey: MTOMKPYIYJYMBV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B using [3H]cAMP as substrate incubated for 5 mins followed by substrate addition and measured after 10 mins by scintillation proximity assay
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.51, ALogP 4.75, HBA 6, HBD 2, PSA 84.59, QED 0.5
Compound (SMILES): COc1ncc(-c2cc3c(N4CC(OC)C4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KENXWRZMXQJNDS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 519.56, ALogP 3.68, HBA 9, HBD 1, PSA 106.54, QED 0.39
Compound (SMILES): CC(=O)N1CCC(Nc2c(N)cnc3ccc(-c4c[nH]c5ncccc45)cc23)CC1
InChIKey: KPXJTZIQXSWGIT-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 400.49, ALogP 3.78, HBA 5, HBD 3, PSA 99.93, QED 0.49
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2cnccn2)sc2c1C(C)CCC2
InChIKey: LIUFLHFLOUOUDG-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.51, ALogP 3.96, HBA 6, HBD 2, PSA 76.14, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(N)c(C(F)(F)F)c2)cc1
InChIKey: NHCNWQVFTNLDJV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.41, ALogP 4.39, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: YNEHIGLGCBHIHO-FPYGCLRLSA-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 345.35, ALogP 3.17, HBA 4, HBD 1, PSA 72.47, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(Cl)c2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: WYKABKFHKROZEC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 418.9, ALogP 3.93, HBA 5, HBD 1, PSA 91.39, QED 0.64
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: SDRAXRXBNIWDMA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 665.7, ALogP 7.06, HBA 9, HBD 2, PSA 110.83, QED 0.14
Compound (SMILES): c1ccc([C@H]2C[C@H](c3ccccc3)O2)cc1
InChIKey: DWHKTDOLMBTITG-HUUCEWRRSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.28, ALogP 3.89, HBA 1, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): COCC/C(=N\S(=O)(=O)Cc1ccc(Cl)cc1)Nc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c(OC)cc23)c(F)c1
InChIKey: QCKKTDVCCCBGDD-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 = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 701.22, ALogP 6.31, HBA 9, HBD 1, PSA 120.81, QED 0.09
Compound (SMILES): CNS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: YOKJZKNQSMSTEA-NSHDSACASA-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 454.48, ALogP 2.72, HBA 6, HBD 4, PSA 111.8, QED 0.47
Compound (SMILES): Nc1nc2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIKey: AJHMFJMLQDPCOX-SECBINFHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as substrate preincubated for 3 mins followed by substrate addition and measured for 3 mins by spectrophotometric analysis
Measurement: IC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 354.33, ALogP -0.28, HBA 7, HBD 4, PSA 163.95, QED 0.49
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3ccc(O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: FTCHREKOQTXWSQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 438.45, ALogP 3.09, HBA 8, HBD 3, PSA 127.54, QED 0.4
Compound (SMILES): CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(C)o1
InChIKey: LEDRGFOIEXSVEF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Antagonist activity at Rev-Erb alpha (unknown origin) by BMAL1-luciferase reporter assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 313.35, ALogP 2.72, HBA 4, HBD 0, PSA 59.75, QED 0.82
Compound (SMILES): CC(C)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LRRZIHFXSOFNQA-QYVSTXNMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.78, ALogP 0.07, HBA 10, HBD 5, PSA 172.08, QED 0.29
Compound (SMILES): Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O
InChIKey: PUYSZZKRXXEOFV-YPAWHYETSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 471.9, ALogP 4.34, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): CCOC(=O)CN1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1
InChIKey: YGVXREOUIGGCLP-LJQANCHMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 522.65, ALogP 3.72, HBA 7, HBD 2, PSA 105.66, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCNc2cc(-c3[nH]c(-c4ccccc4)nc3-c3cccc(O)c3)ccn2)cc1
InChIKey: LQXOTQQCEJWWLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 555.66, ALogP 5.3, HBA 7, HBD 4, PSA 129.23, QED 0.16
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1ccc(F)c2ccccc12
InChIKey: VVZOBDMQGYCEAF-UIOOFZCWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 600.71, ALogP 2.69, HBA 6, HBD 4, PSA 142.7, QED 0.25
Compound (SMILES): O=C(O)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: QGKFHPFIZYWPOI-RPWUZVMVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 392.54, ALogP 4.18, HBA 3, HBD 2, PSA 52.57, QED 0.67