lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc([Si](C)(C)C(C)(C)C)cc2)cc1)C(C)C
InChIKey: IZKGNNHRPMYEAY-RCWIFLETSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 952.28
Compound (SMILES): CC(=O)c1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCN(C(=O)C(C)(C)C)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: YOVDYUPBXSUNSP-KCWXNJEJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 588.75, ALogP 4.44, HBA 5, HBD 3, PSA 117.85, QED 0.34
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2cc(F)c3scc(-c4ccc(OC)cc4C)c3c2)cc1
InChIKey: ISOULKYHXQOEPA-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 512.61, ALogP 6.47, HBA 6, HBD 1, PSA 72.92, QED 0.24
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccc(OC(F)F)c(OCC4CC4)c3)nc12
InChIKey: WQGYVZFLSOGSRF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B by ELISA
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 420.44, ALogP 4.95, HBA 6, HBD 1, PSA 69.68, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)NC/C=C/c2c[nH]c(N)n2)CC1
InChIKey: CHBPDVYXONOTED-SNAWJCMRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.44, ALogP 1.77, HBA 5, HBD 3, PSA 113.34, QED 0.77
Compound (SMILES): Cc1c[nH]c2ncnc(O[C@H]3CC[C@H](N4CCO[C@H](C)C4)CC3)c12
InChIKey: XBSMOYJKOLEUHS-RBSFLKMASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.43, ALogP 2.68, HBA 5, HBD 1, PSA 63.27, QED 0.94
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(NC(C)=O)cc2)n1
InChIKey: PXFIENHQGCMODS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 482.97, ALogP 4.38, HBA 8, HBD 2, PSA 91.85, QED 0.51
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3cc(F)ccc32)c1
InChIKey: YNVNLENPZSXPLM-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 591.57, ALogP 4.52, HBA 5, HBD 1, PSA 106.4, QED 0.42
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OCc3cccc(OC(C)C)c3)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: MBRPZLCTAMOIMS-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 712.73, ALogP 6.98, HBA 13, HBD 1, PSA 179.4, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2cccc(CN3CCOCC3)c2)cc2c1OCC2)C(=O)O
InChIKey: YGSAABOQHHEONU-DEOSSOPVSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 656.79, ALogP 2.43, HBA 9, HBD 6, PSA 196.17, QED 0.09
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccnc2)cc1
InChIKey: NTFPOIZPDSNZLX-XMMPIXPASA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 511.97, ALogP 4.59, HBA 5, HBD 2, PSA 104.29, QED 0.39
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2C(F)(F)F)CC1)c1ccccc1
InChIKey: PMWIEZUFEOQQRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 428.48, ALogP 3.53, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): Cc1nc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2)c2c(n1)Oc1ccccc1CN2
InChIKey: DTISBRRLTFWNCU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.54, ALogP 5.79, HBA 7, HBD 3, PSA 114.47, QED 0.27
Compound (SMILES): CCN1CCN(c2ccc(Nc3nc(N[C@H]4CC[C@H](N)CC4)nc4c3ncn4C3CCCC3)cc2)CC1
InChIKey: AGAQJVYMHPGORF-AQYVVDRMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.7, ALogP 4.51, HBA 9, HBD 3, PSA 100.16, QED 0.43
Compound (SMILES): C=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2CC1NC(=O)/C=C/CN(C)C
InChIKey: XFEMICMDUIGZHU-JXMROGBWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 480.57, ALogP 4.1, HBA 7, HBD 2, PSA 98.3, QED 0.39
Compound (SMILES): Cn1cc2c(c1C(=O)NCc1cccnc1OCC(F)(F)F)CCC(C)(C)C2
InChIKey: RSCITLWVXGSAHD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 395.43, ALogP 3.81, HBA 4, HBD 1, PSA 56.15, QED 0.84
Compound (SMILES): Cn1nccc1NC(=O)C1CCc2nc3cc(Br)ccc3c(N)c2C1
InChIKey: MQTZXCFUXXTUJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 17.72 nM (pChEMBL 7.75)
Descriptors: MW 400.28, ALogP 3.06, HBA 5, HBD 2, PSA 85.83, QED 0.69
Compound (SMILES): c1cc(-c2ccc3ncn(C4CNC4)c3c2)c2cc[nH]c2n1
InChIKey: SBFQNFVZDRKIAL-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 188000 nM (pChEMBL 3.7300000190734863)
Descriptors: MW 289.34, ALogP 2.72, HBA 4, HBD 2, PSA 58.53, QED 0.6
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc(C(=O)O)cc2)n1
InChIKey: REBRCFSKMUTQDS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 339.33, ALogP 3.73, HBA 5, HBD 2, PSA 84.34, QED 0.74
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2cc(Cl)c3scc(-c4ccc(OC)cc4C)c3c2)cc1
InChIKey: LIXFKRYYEHNMJE-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.07, ALogP 6.98, HBA 6, HBD 1, PSA 72.92, QED 0.22
Compound (SMILES): Nc1ncccc1C(=O)Nc1ccccc1
InChIKey: APYCULMNNNDZEY-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 424000 nM (pChEMBL 3.369999885559082)
Descriptors: MW 213.24, ALogP 1.92, HBA 3, HBD 2, PSA 68.01, QED 0.8
Compound (SMILES): CC1(C(=O)NCC(Cc2ccccc2)N2CCC(O)(C(F)(F)F)CC2)CCCCC1
InChIKey: PQPWYVUBQBVNIU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 426.52, ALogP 4.07, HBA 3, HBD 2, PSA 52.57, QED 0.72
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(F)cc3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: ABMJQSOHAQDBHY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 485.35, ALogP 6.72, HBA 4, HBD 3, PSA 79.04, QED 0.3
Compound (SMILES): C#CCCC(=O)NC1CSCc2ccccc2CSC[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O
InChIKey: JTXYYKVZXAPQLN-PZZILSFWSA-N
Target: EH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4M9
Assay: Inhibition of fluorescence-labelled cNPF1 probe binding to GST-fused EHD1 EH domain (unknown origin) expressed in Escherichia coli BL21 cells pretreated for 30 mins followed by fluorescence-labelled cNPF1 probe addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 1023.16
Compound (SMILES): Cn1ncc2cc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)ccc21
InChIKey: GQWJSRCPJPOCIP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 381.39, ALogP 3.28, HBA 5, HBD 1, PSA 64.74, QED 0.58
Compound (SMILES): O=C([C@@H]1CSCN1Cc1cc(Cl)c(O)cc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: JGJUMGISEHUCEW-FQEVSTJZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 464.42, ALogP 4.59, HBA 5, HBD 1, PSA 47.02, QED 0.72
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2C(N2CCCC2)C1
InChIKey: FJWQCEQPZXVRBL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 585.36, ALogP 4.99, HBA 4, HBD 0, PSA 53.09, QED 0.5
Compound (SMILES): CCCCC/C=C\C/C=C\[C@@H](C)/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: RPETZHYPYCZCDS-RMAGAVIQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.57, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): NC(=O)c1ccc(OCc2cccc(F)c2)cc1
InChIKey: VXQFOZIOPNEWKW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 245.25, ALogP 2.5, HBA 2, HBD 1, PSA 52.32, QED 0.9
Compound (SMILES): COc1cccc(NC(=O)c2cnc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)s2)c1
InChIKey: LVGAQNBDDLPKTG-ZKTNFTSUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for overnight by ELISA
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 418.54, ALogP 3.09, HBA 8, HBD 2, PSA 98.83, QED 0.79
Compound (SMILES): Oc1ccc(Br)cc1/C=N/c1ccc(OCc2ccccc2)cc1
InChIKey: FLZRFOZUCXWEFW-LPYMAVHISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 31740 nM (pChEMBL 4.5)
Descriptors: MW 382.26, ALogP 5.48, HBA 3, HBD 1, PSA 41.82, QED 0.59
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cc(C)cc4ccncc34)nn2C2CCOCC2)C1
InChIKey: AXZGDIGHFALXJO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 390.49, ALogP 3.66, HBA 5, HBD 0, PSA 60.25, QED 0.67
Compound (SMILES): COCCN1CCc2nc(NC(=O)c3cc(Oc4ccc(C(=O)N5CCC5)cc4)cc(O[C@@H](C)COC)c3)sc2C1
InChIKey: YVRPPWPVVSQENN-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 580.71, ALogP 4.45, HBA 9, HBD 1, PSA 102.46, QED 0.34
Compound (SMILES): O=c1nc(N2CCOCC2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: CHFYJIBZBXGAAC-HJQYOEGKSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as [3H]-inositol phosphate accumulation measured after 90 mins by anion exchange chromatographic method
Measurement: EC50 = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 553.25, ALogP -1.96, HBA 14, HBD 6, PSA 256.87, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCCOc2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: CSTPQDCIIJPTIW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 411.56, ALogP 4.29, HBA 5, HBD 0, PSA 72.91, QED 0.63
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(-c3ccccc3)c2)CC1)c1ccccc1
InChIKey: CDKFNPKUXVJFSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 436.58, ALogP 4.18, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CCOc1cccc(-c2ccc3c(NC(=O)c4ccc(C(=O)NO)cc4)n[nH]c3c2)c1
InChIKey: RULOXNSLCOTWIB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 416.44, ALogP 4, HBA 5, HBD 4, PSA 116.34, QED 0.28
Compound (SMILES): Cc1ccc2cc(-c3ccc(Br)nn3)c(=O)oc2c1
InChIKey: VXNASMBKQYJUOW-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-TN5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 317.14, ALogP 3.32, HBA 4, HBD 0, PSA 55.99, QED 0.65
Compound (SMILES): O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: BEADRWVIFHOSGN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL after 30 mins by gel-based ABPP assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 462.33, ALogP 3.9, HBA 5, HBD 0, PSA 70.16, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: GODLXHBNULFSDU-WYYMQYPJSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 668.81, ALogP 2.36, HBA 9, HBD 5, PSA 200.67, QED 0.21
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)nn23)cc1
InChIKey: CARBAQLLNJEQRM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: In Vitro Kinase Assay: MNK1 and MNK2 inhibitor activity was determined using recombinant kinase domains expressed in E. coli. MNK1 and MNK2 were expressed as GST fusion proteins and the GST tag was removed using PreScission protease. After concentration to 10-15 mg/ml the proteins were flash frozen in liquid nitrogen and stored at −80° C. MNK1 and MNK2 were activated using recombinant ERK2 which was activated using a constitutively active mutant of MEK1, both ERK2 and MEK1 were expressed in E. coli as N-terminally his tagged proteins. Recombinant ERK2 was activated by incubating 11.3 μM of the kinase with 1 μM MEK1 and 100 μM ATP. This reaction mixture was then used immediately for the activation of the MNKs. The activation of the MNK1 was performed by incubating 5.0 μM of MNK1 with 0.3 μM of activated ERK2 and 500 μM ATP at 30° C. for 6 hours. The activation of MNK2 was performed by incubating 50 μM of MNK2 with 3.0 μM of activated ERK2 and 500 μM ATP at 30° C. for 2 hours. The activated MNKs were stored at −20° C. until required for assay.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 409.45, ALogP 3.41, HBA 6, HBD 0, PSA 83.52, QED 0.52
Compound (SMILES): CC(=O)Oc1[nH]c2ccccc2c1-c1cccc2ccccc12
InChIKey: HPNFZFJXIYCOJF-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human His-tagged AK using [2,8-3H]-adenosine as substrate after 20 mins by microbeta counting method
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 301.35, ALogP 4.91, HBA 2, HBD 1, PSA 42.09, QED 0.53
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3cccnc3)cn2)s1
InChIKey: MEKMZHQPGGFQOO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 catalytic domain expressed in Baculovirus infected Sf9 insect cells using FAM-cGMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 451.56, ALogP 5.11, HBA 6, HBD 1, PSA 74.77, QED 0.41
Compound (SMILES): CC(C)n1cc(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)c(=O)n(CC(=O)N[C@H]2CC(=O)OC2O)c1=O
InChIKey: LXMCPPHIXBMNLI-SVQMELKDSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at Km after 20 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 573.57, ALogP 1.28, HBA 12, HBD 4, PSA 186.54, QED 0.22
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(C(F)(F)F)cc1
InChIKey: ZBDRSTNWIJMPOU-UYAOXDASSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.49, ALogP 3.38, HBA 6, HBD 1, PSA 84.4, QED 0.54
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(c2)N(C(=O)c2ccco2)C[C@H](C)N3C(C)=O)c1
InChIKey: BNLUHUAAWOCZIZ-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.47, ALogP 3.71, HBA 4, HBD 1, PSA 82.86, QED 0.7
Compound (SMILES): NC(CCS)CCC(=O)O
InChIKey: DFPUJJXWKDCNBL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of hog kidney APN using [3H]Tyr1-Leu5-enkephalin as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 163.24, ALogP 0.5, HBA 3, HBD 3, PSA 63.32, QED 0.52
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCSCC4)nc32)c1
InChIKey: HORCGIKGXNLNLE-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 496.52, ALogP 4.27, HBA 8, HBD 2, PSA 87.55, QED 0.38
Compound (SMILES): Cc1ccccc1COc1cccn2c(C3CCN(C)CC3)c(C)nc12.Cl.Cl
InChIKey: ZBHXOUPKVSXSIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 349.48, ALogP 4.34, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): O=S(=O)(NC1CCN(CCCOc2ccccc2-c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: YCTWFICNINHUOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 468.59, ALogP 4.7, HBA 4, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc(Br)c1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: WVWUWMLJWTUZGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 475.35, ALogP 3.72, HBA 6, HBD 1, PSA 82.91, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: PXLNTNJULGQJJK-QQBWXSFDSA-N
Target: cAMP-dependent protein kinase type II-alpha regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P13861
Assay: Binding affinity to recombinant human full length PKA-R2alpha expressed in Escherichia coli BL21 DE3-RIL cells assessed as reduction in interaction with AKAP by fluorescence polarization analysis
Measurement: Kd > 730 nM (pChEMBL 6.13700008392334)
Descriptors: MW 2055.63
Compound (SMILES): CC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: FUJASGVQPVMSEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 426.51, ALogP 3.6, HBA 3, HBD 2, PSA 89.26, QED 0.6
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N1C(=O)S/C(=C\c2cccc(Br)c2)C1=O
InChIKey: CJWMSXUUCYEISJ-OEMOTLHWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 398.28, ALogP 3.98, HBA 4, HBD 1, PSA 74.68, QED 0.76
Compound (SMILES): S=C1NN2C(c3ccccc3)=CC(c3ccc(Cl)cc3)N=C2S1
InChIKey: WRVZAVPTQQYVPA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 30740 nM (pChEMBL 4.510000228881836)
Descriptors: MW 357.89, ALogP 4.63, HBA 4, HBD 1, PSA 27.63, QED 0.79
Compound (SMILES): COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H](NC(=O)C(C)(F)F)OC(C)(C)C)cn1
InChIKey: YKDVPZHHZGFRMK-RPBOFIJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 542.56, ALogP 5.6, HBA 7, HBD 1, PSA 87.5, QED 0.28
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: PUCVEYOUKRMRRQ-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): O=S(=O)(c1ccccc1)N1CC(c2cccc3ccccc23)Oc2ccccc21
InChIKey: WOHPDESQLHPWOK-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human His-tagged AK using [2,8-3H]-adenosine as substrate after 20 mins by microbeta counting method
Measurement: IC50 = 57400 nM (pChEMBL 4.239999771118164)
Descriptors: MW 401.49, ALogP 5.17, HBA 3, HBD 0, PSA 46.61, QED 0.48
Compound (SMILES): O=C(O)CCc1ccc(NC(=O)c2nnc(CC(c3ccccc3)c3ccc(Cl)cc3)s2)cc1
InChIKey: KLADYZQXTZRMJX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 492, ALogP 5.84, HBA 5, HBD 2, PSA 92.18, QED 0.31
Compound (SMILES): CC(C)c1ccc(CNC(=O)c2ccn(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: JVFXQNGSFMKFTG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 369.42, ALogP 4.26, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): OC(CN1CCN(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: VHQISNDFDYQFIV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat brain synaptosomes assessed as reduction in [3H]-5-HT uptake measured after 15 mins by scintillation counting method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 351.28, ALogP 3.85, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CCc1ccc(-c2cc(NC3CCC34CCN(C)CC4)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1
InChIKey: KJOYGBHVQOPLES-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 532.73, ALogP 6.22, HBA 7, HBD 1, PSA 63, QED 0.31
Compound (SMILES): CCN1CC(C(=O)NC(C)CCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIKey: ALSUALXMUDUBLA-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase expressed in African green monkey COS7 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 371.26, ALogP 3.1, HBA 3, HBD 2, PSA 69.64, QED 0.81
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4cc(Cl)cc(Cl)c4)ccc23)cc1
InChIKey: DDHAWENYEQYGMK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 441.27, ALogP 4.91, HBA 4, HBD 4, PSA 107.11, QED 0.27
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JOWNADRSJZHOEJ-PVNTZXDCSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1979.22
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccccc2Cc2cn[nH]c2)cc2c1OCC2)C(=O)O
InChIKey: NANQMXDHDFNKBY-QHCPKHFHSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 637.74, ALogP 2.91, HBA 8, HBD 7, PSA 212.38, QED 0.07
Compound (SMILES): C#Cc1[nH]c2ccccc2c1CC(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C
InChIKey: DOLZDZVEAOSBPU-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 426.48, ALogP 3.68, HBA 5, HBD 2, PSA 89.01, QED 0.36
Compound (SMILES): CCN[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.Cl
InChIKey: ARRVBLHOZYTNSM-IUFJOMBNSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 540.06, ALogP 5.73, HBA 6, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): COCCOCOc1ccc(-c2ccc(C(=O)O)cc2Cl)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: WGUBBZRLGNUQBI-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 523.07, ALogP 7.72, HBA 4, HBD 1, PSA 64.99, QED 0.23
Compound (SMILES): O=C1CC[C@@H](C(=O)N(c2cc(F)cc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)N1c1cnccn1
InChIKey: RXJNUPORAQHPIF-IADCTJSHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 567.54, ALogP 4.04, HBA 5, HBD 1, PSA 95.5, QED 0.45
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccc(N)cc3)ccc21
InChIKey: FPYQKZTXJZNSIB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 476.55, ALogP 3.6, HBA 5, HBD 3, PSA 96.69, QED 0.36
Compound (SMILES): Cc1nc(N)c2cnn(CCCNC(=O)c3ccc(S(=O)(=O)F)cc3)c2n1
InChIKey: CFIJILHCAGJIIH-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 392.42, ALogP 1.2, HBA 8, HBD 2, PSA 132.86, QED 0.48
Compound (SMILES): CN1CCC(CC(CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)N2CCC(O)(C(F)(F)F)CC2)CC1
InChIKey: YAVYGLIDOKYBIQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 530.08, ALogP 4.76, HBA 4, HBD 2, PSA 55.81, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)[O-])c1cccc(-c2cncc3ccccc23)c1.[Na+]
InChIKey: WLNYYAOBLCPTOQ-UHFFFAOYSA-M
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 402.84, ALogP 5.51, HBA 3, HBD 2, PSA 79.29, QED 0.47
Compound (SMILES): C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3C(=O)[C@@H](O)[C@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OCC)C(=O)[C@]12C
InChIKey: OTOPJMIRVXJOPK-DIEBFMLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.58, ALogP 2.59, HBA 8, HBD 1, PSA 124.04, QED 0.36
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OC1(CC1)CN3S(C)(=O)=O
InChIKey: PIDBXHZRDRHTMU-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.51, ALogP 3.99, HBA 5, HBD 1, PSA 88.85, QED 0.64
Compound (SMILES): Cc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Nc1ccc([C@H]2C[C@@H]2C(=O)O)nc1
InChIKey: PVPOQEISXYZGNC-NLJOTIRTSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 518.63, ALogP 6.33, HBA 5, HBD 3, PSA 91.68, QED 0.31
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ccc(C(F)(F)F)nc4)C3)ccc2n1
InChIKey: BRGSHTLQRJQDNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 400.4, ALogP 3.88, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(c2nnc(-c3ccccc3)o2)[C@H]2CCC[C@H]21
InChIKey: PWLXLYBQSUHDSX-KJWPAHLWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 472.55, ALogP 4.95, HBA 6, HBD 1, PSA 99.77, QED 0.52
Compound (SMILES): Nc1ccc2oc(=O)n(Cc3cccc(F)c3)c2c1
InChIKey: XOIOLRVHMLJFGW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.25, ALogP 2.36, HBA 4, HBD 1, PSA 61.16, QED 0.72
Compound (SMILES): CCCCCCCCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: YCPMQTFIOCKGEL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 370.5, ALogP 3.23, HBA 5, HBD 2, PSA 76.02, QED 0.63
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: ZVLFDFWFDUVCGU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.49, ALogP 4.58, HBA 8, HBD 2, PSA 119.24, QED 0.39
Compound (SMILES): CC(C)Cc1ccc(C2CC(O)=CC2=O)cc1
InChIKey: VQXKTFLBQBUJQB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in RBL1 cells assessed as reduction in LTB4 production using A23187-induced arachidonic acid as substrate preincubated for 2 hrs followed by A23187 addition measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.31, ALogP 3.38, HBA 2, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCN1CCC(C(C)c2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIKey: GBEYAFWVKVHZSV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 502.64, ALogP 5.89, HBA 8, HBD 1, PSA 84.65, QED 0.34
Compound (SMILES): C#CCN(CCCOc1ccc2ccc(=O)oc2c1)Cc1ccc(C(C)C)cc1
InChIKey: YGXHQBJGMHWIIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 77440 nM (pChEMBL 4.110000133514404)
Descriptors: MW 389.5, ALogP 4.82, HBA 4, HBD 0, PSA 42.68, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ILUKRYDVNHUFLH-PLUWKHBFSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHR7
Assay: Inhibition of mouse His-tagged IDE (42 to 1019 residues) using fluorophore/quencher-tagged RPPGFSAFK(Dnp)-OH peptide as substrate preincubated for 10 mins followed by substrate addition measured over 5 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 991.16, ALogP -1.41, HBA 12, HBD 12, PSA 374.66, QED 0.03
Compound (SMILES): C[C@H](NC(=O)C1CCOCC1)c1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1
InChIKey: OJEMULVTABPFFN-RVHYNSKXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.49, ALogP 3.43, HBA 4, HBD 2, PSA 80.32, QED 0.79
Compound (SMILES): CC(C)n1cc(-c2cc(C(=O)O)[nH]n2)c2ccccc21
InChIKey: GBRCYKRELWMHSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human full-length carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 269.3, ALogP 3.31, HBA 3, HBD 2, PSA 70.91, QED 0.77
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCCC(O)c4ccccc43)c(Cl)c2)n1
InChIKey: QSKJZSKXHAFOQI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 381.86, ALogP 4.31, HBA 4, HBD 1, PSA 58.36, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1ccc2c(c1)OCCO2
InChIKey: CVHOSYDHNYKDMP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.41, ALogP 3.35, HBA 7, HBD 1, PSA 91.16, QED 0.57
Compound (SMILES): Cn1c(Cl)c2c(c1C(=O)NCc1ccncc1OCC(F)(F)F)CCC(C)(C)C2
InChIKey: FADOETCGECQIPP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 429.87, ALogP 4.46, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): N#C[Se]CCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SDXFBJMDKNBGSN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 470.56
Compound (SMILES): COc1ccc(C#N)cc1S(=O)(=O)Nc1cccnc1
InChIKey: IBZWOYIOOZCEHO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 289.32, ALogP 1.76, HBA 5, HBD 1, PSA 92.08, QED 0.93
Compound (SMILES): O=Cc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: FFIYGSPFXYFMHU-RZDIXWSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.4, ALogP 4.91, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](CO)CN3S(C)(=O)=O
InChIKey: LEGFVEQZPWXYTI-WFASDCNBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.5, ALogP 2.82, HBA 6, HBD 2, PSA 109.08, QED 0.62
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1
InChIKey: WMPJQKFCBSKMJG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 12450 nM (pChEMBL 4.909999847412109)
Descriptors: MW 388.38, ALogP 3.38, HBA 5, HBD 2, PSA 93.73, QED 0.63