lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)OCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1COc1cccc([C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
InChIKey: OANLKDACTIRKTE-HITUISKBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vivo agonist beta2 adrenoceptor activity in Dunkin-Hartley guinea pig trachea assessed as histamine induced contraction
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 790.91, ALogP 5.99, HBA 11, HBD 5, PSA 171.68, QED 0.06
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)ccc(OC)c1F
InChIKey: PIYDGHWVVUCTNS-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes assessed as reduction in hydroxybupropion metabolite formation incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 508.53, ALogP 3.5, HBA 7, HBD 1, PSA 87.38, QED 0.35
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C=O)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: YKMUNIWGEDHADR-MNMFQCECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 99.4 nM (pChEMBL 7)
Descriptors: MW 423.55, ALogP 3.51, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(CCCN(C)C)c3)n2)c1Cl
InChIKey: RHLRQFRHMLTKDY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.45, ALogP 4.89, HBA 11, HBD 2, PSA 115.14, QED 0.27
Compound (SMILES): O=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccncn4)cc3)C3CC3)ccc2N1
InChIKey: KOZGEDUWAQFVAV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.46, ALogP 2.86, HBA 6, HBD 2, PSA 113.52, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSCCCCc1ccccc1)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: FGCOMKWNQBEEQO-NUJRNOJUSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged NanoLuc luciferase from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: EC50 = 6.61 nM (pChEMBL 8.180000305175781)
Descriptors: MW 3392.99
Compound (SMILES): O=c1[nH]c2ccccc2n2c(-c3ccc(O)cc3O)ccc12
InChIKey: LXXZIOLLXUZZEJ-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human PLA2G5
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 292.29, ALogP 2.86, HBA 4, HBD 3, PSA 77.73, QED 0.5
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3OC)c(=O)c3ccccc32)cc1Cl
InChIKey: KZTLYWHETNSNMZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [32P]S1P from human recombinant S1PR4 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.97, ALogP 3.12, HBA 9, HBD 2, PSA 129.89, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)nc2)CC1
InChIKey: PUWXPMFEDYRLTM-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 463.39, ALogP 4.15, HBA 8, HBD 2, PSA 87.38, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCc3ccccc3C2)ccc1OCCCCN(CNCc1ccccc1)CNCc1ccccc1
InChIKey: SRWMCJXGMSTNHF-XUTLUUPISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as measuring amount of 4-hydroxyquinoline using kynuramine as substrate incubated for 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 618.82, ALogP 6.25, HBA 6, HBD 2, PSA 66.07, QED 0.08
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC(NC(=O)C4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: JQKDWSJGLLIFBM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 403.43, ALogP 2.88, HBA 5, HBD 2, PSA 88.39, QED 0.8
Compound (SMILES): CC(C)c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: DBTXTRWBTMBPLO-INNPVCQVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human A-431 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 557.7, ALogP 3.46, HBA 10, HBD 2, PSA 124.44, QED 0.45
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: FHLUCGJGEKUBEX-LPOYZYTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 2 hrs by scintillation counting method
Measurement: EC50 = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 486.66, ALogP 4.45, HBA 4, HBD 1, PSA 53.01, QED 0.66
Compound (SMILES): COc1cccc(O[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: BXIXAVMJHWVWHC-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 457.49, ALogP 0.86, HBA 11, HBD 4, PSA 144.01, QED 0.4
Compound (SMILES): NCC(=CF)COc1ccccc1
InChIKey: QECALCOIXVDTFH-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAO
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 181.21, ALogP 1.88, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): O=C(c1ccc(-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)nc23)cc1)N1CCCC1
InChIKey: BDSZDRUCZASOJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 467.57, ALogP 4.36, HBA 5, HBD 1, PSA 74.35, QED 0.47
Compound (SMILES): CCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: SRGXDTXRRBRWOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 341.41, ALogP 2.1, HBA 7, HBD 2, PSA 111.38, QED 0.78
Compound (SMILES): C[C@@H](NC(=O)/N=C(\N)NCCCc1ncn[nH]1)c1ccccc1.Cl.Cl
InChIKey: XRYVFZXIDAULKH-NVJADKKVSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 315.38, ALogP 1.11, HBA 3, HBD 4, PSA 121.08, QED 0.36
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(C)cc(NC(=O)c2ccc(F)cc2)c1
InChIKey: PRFKZZKBOMGITD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to human BChE assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 447.55, ALogP 5.16, HBA 3, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)nc3)n2)cc1Cl
InChIKey: NASZVFZPSYLRIT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor F877L/T877A dual mutant (unknown origin) expressed in PC-3 cells assessed as inhibition of transcriptional activity measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 355.76, ALogP 3.11, HBA 5, HBD 1, PSA 83.6, QED 0.73
Compound (SMILES): COC(=O)c1ccc2c(C(Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIKey: AMHUBFWCCMLLCJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin) by FISH assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 541.65, ALogP 4.07, HBA 7, HBD 3, PSA 101.14, QED 0.29
Compound (SMILES): CNS(=O)(=O)c1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: ANFYGBIYXQAXBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 1.4, HBA 6, HBD 2, PSA 85.89, QED 0.68
Compound (SMILES): O=C1NC(c2ccc(N3CCOCC3)cc2)(c2cccc(Oc3ccc(F)cc3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: ACLGRUHBHYSZNM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 604.1, ALogP 6.83, HBA 7, HBD 2, PSA 83.92, QED 0.24
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)NC5CC5)CC4)c(Cl)c3)c2cc1C(N)=O
InChIKey: ADFZKKWKESWUFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin) by ELISA method
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 494.94, ALogP 3.79, HBA 6, HBD 3, PSA 132.64, QED 0.41
Compound (SMILES): CCc1ccc(CC(=O)NCC2COc3ccccc3O2)cc1
InChIKey: IOUKDZJLQHTCMK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 311.38, ALogP 2.75, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): C=CC(=O)N1CCC(c2ccc(OCC)cc2)(c2nnn[nH]2)CC1
InChIKey: RCZFXPVJBOKQCM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of GST-tagged human KDM2A (562 to 618 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 327.39, ALogP 1.69, HBA 5, HBD 1, PSA 84, QED 0.84
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@H]5OC[C@]4(CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: QVRQLTUWZRADAJ-AUKZECBWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING HAQ variant in mouse BMDC cells assessed as increase in mouse INF-beta production incubated for 5 hrs by ELISA
Measurement: EC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 718.56, ALogP -0.06, HBA 20, HBD 6, PSA 278.19, QED 0.12
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)COCCOCC(=O)N4CCC(NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c7)n6)cc5F)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: YTJRGAPMTDBXIK-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of recombinant human BRDT-1 (21 to 137 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1322.36
Compound (SMILES): CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: ASBJYAZYFSRQAB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 399.46, ALogP 2.84, HBA 8, HBD 2, PSA 123.91, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCC(=O)Nc2ccc(C(=O)/C=C/c3ccccc3F)cc2)CC1
InChIKey: JLVKZAFEAVEIAS-JLHYYAGUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant MAO-B (unknown origin) by MAO-Glo assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 543.69, ALogP 5.23, HBA 6, HBD 1, PSA 78.95, QED 0.3
Compound (SMILES): COc1ccc(CN(C)CCCNC(=O)c2ccco2)cc1OC
InChIKey: NRCLKUNSDLBUKP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 2.55, HBA 5, HBD 1, PSA 63.94, QED 0.72
Compound (SMILES): C[N+]1(C)CC[C@H](Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: VUPBXVOBUWSAOS-ZKFIQTTMSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response treated for 1 sec in presence of acetylcholine at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 294.42, ALogP 4.08, HBA 1, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)ccc54)cc23)ccn1
InChIKey: DPNPYGJVEWBPON-JOCHJYFZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.47, ALogP 5.29, HBA 4, HBD 2, PSA 77.39, QED 0.51
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ncn1
InChIKey: WCADOIWPLIAFRR-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Determination of the % Inhibition for FXIIa: Factor XIIa inhibitory activity in vitro was determined using standard published methods (see e.g. Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Baeriswyl et al., ACS Chem. Biol., 2015, 10 (8) 1861; Bouckaert et al., European Journal of Medicinal Chemistry 110 (2016) 181). Human Factor XIIa (Enzyme Research Laboratories) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 474.52, ALogP 2.02, HBA 9, HBD 1, PSA 113.16, QED 0.37
Compound (SMILES): CC(C)OC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FHDNSXVKEIRLBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 729.6 nM (pChEMBL 6.139999866485596)
Descriptors: MW 341.41, ALogP 2.1, HBA 7, HBD 2, PSA 111.38, QED 0.81
Compound (SMILES): C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(CC(C)C)cc2C)C1
InChIKey: FTHCVNGUYVVBMS-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 504.62, ALogP 4.4, HBA 6, HBD 2, PSA 107.53, QED 0.48
Compound (SMILES): c1ccc2c(-c3cnc4nsnc4c3)c[nH]c2c1
InChIKey: JAZZWZUMFMDJBS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in mouse P815B cells using L-tryptophan as substrate incubated for 24 hrs by UPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.3, ALogP 3.23, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2Cl)[C@H]1NC(C)=O
InChIKey: OLDPGLYNKPLMSH-WMTXJRDZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes incubated for 10 mins in the presence of NADPH by high performance liquid chromatography-tandem mass spectrometry
Measurement: IC50 = 86500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 491.05, ALogP 5.02, HBA 5, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): COc1cc(CCNCc2ccccc2F)c(OC)cc1C#N
InChIKey: QAYYSFNKTHOOBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A S159A mutant transfected in HEK293T cells assessed as mini Galphaq recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.36, ALogP 3.05, HBA 4, HBD 1, PSA 54.28, QED 0.8
Compound (SMILES): CCC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: KLRZBLZJXDMWHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK C481R mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.5, ALogP 3.14, HBA 8, HBD 1, PSA 108.27, QED 0.51
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@](C)(O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: WGFFIKTUXPKKAT-OLTRKWAKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 502.62, ALogP 3.46, HBA 7, HBD 3, PSA 125.85, QED 0.49
Compound (SMILES): CN(CCCNC(=O)c1ccc2ccccc2n1)Cc1ccccc1
InChIKey: BCZGBRPOQMWWRA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 3.49, HBA 3, HBD 1, PSA 45.23, QED 0.67
Compound (SMILES): CCOC(=O)[C@]12C[C@@H]1[C@@H](n1ccc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: PNWKLDPCWUUNTL-WNQRMCIFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 472.95, ALogP 2.43, HBA 9, HBD 3, PSA 109.5, QED 0.39
Compound (SMILES): Cc1cc(-c2[nH]c3cc(C)c(C4CCNCC4)cc3c2C(C)C)ccn1
InChIKey: JYTJDXWOLBKZIK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 347.51, ALogP 5.44, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): NC(=O)NCCCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: FQNXFBTXLFBRQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length 5HT6R expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 4929 nM (pChEMBL 5.309999942779541)
Descriptors: MW 338.88, ALogP 2.69, HBA 3, HBD 2, PSA 61.6, QED 0.72
Compound (SMILES): Cl.Oc1ccc(O)c(C2NCCc3c2[nH]c2ccc(F)cc32)c1
InChIKey: QXYJMCLXSJHKBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 298.32, ALogP 2.95, HBA 3, HBD 4, PSA 68.28, QED 0.52
Compound (SMILES): Oc1ccc2[nH]c3c(c2c1)CCNC3c1cncnc1
InChIKey: ZSLYQNKUHCHSKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 266.3, ALogP 1.9, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): O=C(c1ccccc1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: UTWNVNOJYAHKRW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 = 32880 nM (pChEMBL 4.480000019073486)
Descriptors: MW 375.52, ALogP 3.33, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): Cn1ncc2cc(CN3CCC(OCc4ccc(Cl)c(F)c4)CC3)ccc21
InChIKey: CPJJVXHVUGIXFK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 387.89, ALogP 4.55, HBA 4, HBD 0, PSA 30.29, QED 0.64
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YFSNREBZTKMFEB-DHGHKPCRSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 727.08, ALogP 8.4, HBA 5, HBD 2, PSA 86.71, QED 0.24
Compound (SMILES): COc1cc(C2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: DOSNORRGQWDFAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 546.44, ALogP 4.48, HBA 7, HBD 1, PSA 103.45, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NCCC(=O)c2ccccc2)cc1
InChIKey: ADQRSUBEYREJMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 304.37, ALogP 2.02, HBA 4, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCCCC(=O)NO)c3)c2n1
InChIKey: BNMVLBFIXXFEJN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 450.5, ALogP 3.55, HBA 9, HBD 3, PSA 141.32, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(F)c(F)c(F)c2)cc1
InChIKey: NDFMAHPACZKESQ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full length HDAC11 (unknown origin) expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.38, ALogP 2.58, HBA 4, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCC#Cc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: MVZPPPGPNDIAAP-LJJXTENRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B receptor expressed in Flp-In-CHO cells assessed as cAMP accumulation incubated for 10 mins in presence of forskolin by LANCE cAMP assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 859.89, ALogP 6.58, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): N#Cc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: GBPJQABBBCQFHE-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Activity Assays: Measurement of forskolin stimulated inhibition of cAMP was performed via time-resolved fluorescence resonance energy transfer (TR-FRET) LANCE assay (AD0262, PerkinElmer Life Science, Inc., Boston Mass.). Recombinant Chinese hamster ovary (CHO-K1) cells expressing human somatostatin SSTR4 cells (ES-524-CF, PerkinElmer Life Science, Inc., Boston Mass.) were thawed (37° C.), resuspended in 10 mL Hanks' balanced salt solution no phenol red (HBSS, Invitrogen, Carlsbad Calif.), and then centrifuged (150×g, 5 minutes). Cellular pellet resuspended in stimulation buffer containing HBSS 1×, HEPES 5 mM, Protease free BSA 0.1% (PerkinElmer), and 3-Isobutyl-1-methylxanthine 0.5 mM (pH 7.4) and seeded in 96-well plates at 4000 cells/well. LANCE cAMP assay was performed per manufacture instruction with assessment of respective compound, somatostatin-28 (Sigma-Aldrich Co., St. Louis, Mo.) as control agonist, against 5 μM forskolin, performed in triplicate across concentration curve. Fluorescence signal was measured at 20 hours (excitation 340 nm and emission 665 nm, 400-μs delay) via TR-FRET (FLUOSTAR Omega-F, BMG Labtech, Inc., Cary, N.C.). Data was calculated via GraphPad PRISM-5 software.
Measurement: EC50 = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 435.54, ALogP 4.36, HBA 5, HBD 2, PSA 98.97, QED 0.36
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC)nn23)c1
InChIKey: UDKMUAXCBDODJH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type partial length human FLT3 (V592 to Y969 residues) expressed in bacterial expression system using Ulight-p70S6K peptide substrate incubated for 90 mins in presence of ATP by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.39, ALogP 2.17, HBA 7, HBD 1, PSA 86.34, QED 0.6
Compound (SMILES): N#CCSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: SSOMKXSIVVIVPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 400.49, ALogP 1.9, HBA 7, HBD 1, PSA 118.84, QED 0.5
Compound (SMILES): COc1cc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: YLPUZAVOIIKMGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 501.99, ALogP 4.37, HBA 7, HBD 1, PSA 103.45, QED 0.52
Compound (SMILES): c1ccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: JQBUYKQPPGSFJT-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.53, ALogP 4.49, HBA 4, HBD 2, PSA 75.18, QED 0.38
Compound (SMILES): Nc1nc(N)c2nc(CNCc3ccc(Oc4ccccc4)cc3)cnc2n1
InChIKey: OETPLDVKGKXAKN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 82300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 373.42, ALogP 2.67, HBA 8, HBD 3, PSA 124.86, QED 0.47
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1-c1cnc(Cl)c(CO)c1
InChIKey: FNLGHCNSWROZDU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed in African green monkey COS-7 cells measured as gene transcription level
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.82, ALogP 4.05, HBA 5, HBD 1, PSA 85.63, QED 0.71
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@H]2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: BVCZJCJOIUJKBF-OAQYLSRUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 365.44, ALogP 4.99, HBA 4, HBD 2, PSA 77.39, QED 0.54
Compound (SMILES): O=C1OC(c2ccsc2)(c2ccccn2)CC(O)=C1Sc1ccccc1Cl
InChIKey: CMOYMCXYHZZXSM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 415.92, ALogP 5.55, HBA 6, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccccc32)cc1
InChIKey: BDZZGLURFJQOQE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 369.47, ALogP 4.76, HBA 3, HBD 2, PSA 44.37, QED 0.64
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCCCO)ccc(O)c2[nH]1
InChIKey: LAXUZKBMSNSUBP-ZDUSSCGKSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human CaV1.2 channel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 0.63, HBA 5, HBD 5, PSA 105.58, QED 0.48
Compound (SMILES): Nc1nc(NCCc2c[nH]c3ccccc23)nc(N2CCN(c3cccc(Cl)c3Cl)CC2)n1
InChIKey: KMXCBWFCHIVUJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 483.41, ALogP 4.22, HBA 7, HBD 3, PSA 98.99, QED 0.38
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)CC(F)F)C4)n2n1)C1CC1
InChIKey: BHNDJUYEDBRJRX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 417.46, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): O=C1NC(N2CCCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: MEKFXUFACKZUCV-WQLSENKSSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 299.33, ALogP 1.73, HBA 5, HBD 1, PSA 63.16, QED 0.8
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC(=O)OC(C)(C)C)c21
InChIKey: PIYRZERUGHECIE-VAWYXSNFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes tolbutamide as cocktail probe substrate preincubated for 5 mins followed by NADPH addition and measured after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 879.98, ALogP 4.7, HBA 16, HBD 5, PSA 272.45, QED 0.06
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)[C@@H](C)CC
InChIKey: HWVFWAOBXHFIOD-BRLXHWNCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R assessed as increase in ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 20 mins by AlphaLISA assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3289.79
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(C3CC3)cnc21
InChIKey: OGYFWWOEHHCUJO-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 337.38, ALogP 2.3, HBA 6, HBD 3, PSA 120.05, QED 0.68
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN2CCCCC2)cc1
InChIKey: UHBNUHALRRHSEI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 575.8, ALogP 6.65, HBA 6, HBD 1, PSA 79.7, QED 0.21
Compound (SMILES): O=C(CNc1ccccc1)Nc1n[nH]c2cnc(Nc3ccccc3)cc12
InChIKey: MYBPJNFBBWLYQS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 358.41, ALogP 3.75, HBA 5, HBD 4, PSA 94.73, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1CCOC1
InChIKey: LPDJLONKZFUKOX-YGRLFVJLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta-5i subunit in human PBMC using Ac-ANW-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 303.12
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(CN5CCC(N6CCNCC6)CC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: SFYNOFFYMQHBAL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 60.18 nM (pChEMBL 7.21999979019165)
Descriptors: MW 529.69, ALogP 3.63, HBA 7, HBD 3, PSA 94.33, QED 0.3
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: XYUVOEHGWQAMIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 501.99, ALogP 4.37, HBA 7, HBD 1, PSA 103.45, QED 0.52
Compound (SMILES): Cl.Oc1cc(Br)ccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: CDWRTTIMIXKSQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.67, ALogP 4.52, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccncn2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: YISSGLCFSAVMBW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.66, ALogP 4.43, HBA 10, HBD 2, PSA 113.33, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(C(=O)OCCOCCO)cs2)cc1
InChIKey: JQIJHXJGQADGDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 387.44, ALogP 0.7, HBA 9, HBD 3, PSA 140.84, QED 0.42
Compound (SMILES): COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)n(C)n1
InChIKey: MTNBRBDFNSGQKB-GXTWGEPZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. GSK3β catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-15 (5-FAM-KRREILSRRPpSYR-COOH, CPC Scientific, Sunnyvale, Calif.) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Active GSK3β (H350L) was purchased from Upstate/Millipore. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (±inhibitor), 4 mM MgCl2, 1 mM DTT, 40 μM ATP (ATP Km=9.43 μM), 0.005% Tween-20, 2 μM FL-Peptide-15, and 0.6 nM GSK3β in 25 mM HEPES buffer at pH 7.5. The assay was initiated with the addition of ATP, following 15 minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 30 minutes at room temperature by the addition of 50 μL of 80 mM EDTA. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 404.47, ALogP 2.31, HBA 7, HBD 3, PSA 123.16, QED 0.65
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(C)n1
InChIKey: XSXCQWXAFRASGU-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at ODN-2216 stimulated TLR9 in human PBMC cells assessed as inhibition of IL-6 production by ELISA analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 347.51, ALogP 5.44, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): Cl.Oc1cc(Cl)ccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: MNMSWUFXEOYHMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 333.22, ALogP 4.42, HBA 2, HBD 3, PSA 48.05, QED 0.62
Compound (SMILES): O=C(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1cccc(C(F)(F)F)c1
InChIKey: HGCVWICUBZDORS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 in human HEK293 cells transfected with JNK3-NanoLuc fusion vector measured after 1 hr by NanoBRET assay
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 558.56, ALogP 6.56, HBA 6, HBD 4, PSA 104.1, QED 0.16
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4cc5c(cn4)NC(=O)CC5)CC3)cc2[nH]c1=O
InChIKey: MEPVROYUXYYJJC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 167.2 nM (pChEMBL 6.78000020980835)
Descriptors: MW 418.5, ALogP 2.09, HBA 6, HBD 2, PSA 94.22, QED 0.67
Compound (SMILES): C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)F)c2C1=O)C(F)(F)F
InChIKey: LZQMQCKFXBUAPA-BONVTDFDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 554.48, ALogP 2.99, HBA 8, HBD 3, PSA 135.08, QED 0.36
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3ccc(C(F)(F)F)nc3)C[C@H]2C)n1
InChIKey: DTKBGGWOJWTTBQ-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by Q patch-clamp method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 533.5, ALogP 4.19, HBA 8, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): COc1nc(-c2ccc(Cl)cc2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChIKey: YIFDQQAPWNREOT-ZFEZZJPFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.1, ALogP 7.54, HBA 4, HBD 1, PSA 45.59, QED 0.21
Compound (SMILES): COc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(C)n1
InChIKey: RUCOQCQFEYHVOI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 363.51, ALogP 5.14, HBA 3, HBD 2, PSA 49.94, QED 0.67
Compound (SMILES): [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCNC(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIKey: FBCSWIXKXHSYBN-LSQWYULJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I](+/-)DOI from recombinant human 5-HT2B receptor measured after 60 mins by scintillation counting analysis
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 340.9, ALogP 4.6, HBA 2, HBD 1, PSA 15.27, QED 0.86