lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCC(=O)NO)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: KXGOFMJCBHGBIT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG-tagged HDAC1 expressed in sf9 cells preincubated for 5 mins followed by biotinylated H3K9-Ac substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 871.42, ALogP 7.52, HBA 12, HBD 5, PSA 212.13, QED 0.03
Compound (SMILES): CCCOc1nc(CC)c(CNC(=O)[C@@H](CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ADRJQPFHTSNURD-HSZRJFAPSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 537.73, ALogP 5.86, HBA 6, HBD 3, PSA 93.45, QED 0.22
Compound (SMILES): Cc1ccc(C)c2sc(-c3nc(-c4ccc(C(=O)O)cc4)no3)cc12
InChIKey: XFZDQLMCBCSXIC-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.4, ALogP 4.93, HBA 5, HBD 1, PSA 76.22, QED 0.57
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1cnn(C)c1
InChIKey: CVGYDQPINMCHLG-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 325.37, ALogP 1.38, HBA 6, HBD 1, PSA 83.18, QED 0.86
Compound (SMILES): [O-][S@+](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Br)cc1
InChIKey: WTQVZZYEGQKTRU-VGOFRKELSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of wild type human NET expressed in HEK293 cells assessed as inhibition of [3H]-MPP+ reuptake preincubated for 5 mins followed by [3H]MPP+ addition and measured after 3 mins by liquid scintillation counting analysis
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 392.34, ALogP 4.94, HBA 3, HBD 0, PSA 35.95, QED 0.58
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1C(OC3=O)C2=O
InChIKey: SWVDNEGGBBYXGS-IZVBFETMSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.41, ALogP 3.41, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: SBADESKEVPRWDF-SEYXRHQNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 541.7, ALogP 5.54, HBA 8, HBD 2, PSA 87.55, QED 0.24
Compound (SMILES): C[C@H]1Cc2cccc(O)c2C(=O)O1
InChIKey: KWILGNNWGSNMPA-LURJTMIESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 178.19, ALogP 1.49, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)c1
InChIKey: AEVLGRUERFARKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 604.68, ALogP 4.79, HBA 10, HBD 4, PSA 153.29, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: BGBDJEZSDQCTMR-LNJIMUOQSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 3129.57
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: ZOPWVCIVTWGJQR-KVSWJAHQSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Activation of caspase 9 in human SMMC7721 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.5, ALogP 2.38, HBA 8, HBD 2, PSA 97.19, QED 0.43
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cc1
InChIKey: OPKNMHGENLTFEX-UHFFFAOYSA-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 measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 621.68, ALogP 2.89, HBA 10, HBD 2, PSA 146.46, QED 0.27
Compound (SMILES): COc1ccc(-c2coc3cc(OCCNc4c5c(nc6ccccc46)CCCC5)ccc3c2=O)cc1
InChIKey: YLNDHUJSURMTDP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human H3R expressed in methylhistamine-induced human H3-bla U2OS cells incubated for 30 mins by beta-lactamase complementation technology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 6.39, HBA 6, HBD 1, PSA 73.59, QED 0.27
Compound (SMILES): CCCNC(=O)c1cccc(NC(=O)c2ccccc2Br)c1
InChIKey: VXOQAFZEGXEQIP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Negative allosteric modulation of PAR1 in human EAhy926 cells assessed as reduction in TFLLRN-NH2-induced intracellular calcium mobilization incubated for 15 mins followed by TFLLRN-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.24, ALogP 3.84, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccc5c(N)n[nH]c5c4)cc3)CC2)cc1
InChIKey: GIWXRKISGPTVIE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 439.52, ALogP 3.72, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCCBr)c2c(c1)OC(C)(C)c1cn(CC)nc1-2
InChIKey: KEXIMQDRLNKFBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 491.51, ALogP 7.61, HBA 4, HBD 0, PSA 36.28, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Oc2ccncc2)c2ccccc12)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: PBOMWAXGUWILGX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Displacement of fluorescein labeled ATP probe from His/GST-tagged RIPK2 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 451.46, ALogP 5.57, HBA 5, HBD 1, PSA 73.22, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCOCC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QEIGRMYWSXCKLS-NHCOXFDJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1676.83
Compound (SMILES): O=[N+]([O-])CC(c1ccc(F)cc1)c1c(-c2ccccc2)[nH]c2cc(F)ccc12
InChIKey: WFANTYDQCALAAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin2 recruitment after 90 mins in presence of CP55940 at EC20 concentration by pathhunter beta-arrestin assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.38, ALogP 5.52, HBA 2, HBD 1, PSA 58.93, QED 0.37
Compound (SMILES): Cn1c(Nc2cccc(-c3ccc(C#N)cc3)c2)cc(=O)n(O)c1=O
InChIKey: ZTELEPNLOCMRSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 334.34, ALogP 2.07, HBA 7, HBD 2, PSA 100.05, QED 0.71
Compound (SMILES): CCn1c(=O)[nH]c2cccc(Oc3cc(C#N)cc(/C=C/C#N)c3)c21
InChIKey: OLFFFOMZWAMFQG-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 330.35, ALogP 3.55, HBA 5, HBD 1, PSA 94.6, QED 0.74
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: NVOTUSOAWRDABP-ZNFLLBLTSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 706.55, ALogP -0.47, HBA 20, HBD 7, PSA 289.19, QED 0.1
Compound (SMILES): Clc1ccccc1CN1CCC(CNCc2cccc(-c3ccccc3)c2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: ULDICFKROAUEGV-WLHGVMLRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human DEF3-RLuc fused CXCR4 receptor expressed in HEK293T cells co-expressing DEF3-Beta-arrestin-2-mVenus assessed as inhibition of CXCL12-induced beta-arrestin2 recruitment preincubated for 60 mins followed by CXCL12 addition measured after 20 mins by BRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.99, ALogP 6.01, HBA 2, HBD 1, PSA 15.27, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cn1
InChIKey: YFJVIWBBONGLDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 414.47, ALogP 3.08, HBA 7, HBD 2, PSA 107.95, QED 0.52
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CC(C(F)(F)F)C1
InChIKey: RVMOFFWBRUJSBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 546.98, ALogP 4.32, HBA 8, HBD 1, PSA 89.19, QED 0.39
Compound (SMILES): c1cnc(N2CCN(CCCCN3CCc4ncsc4CC3)CC2)nc1
InChIKey: KTMPMYIMDGPOKZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in dihydrofolate reductase deficient CHO-K1 cell membrane incubated for 2 hrs by MicroBeta Trilux scintillation counting method
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 372.54, ALogP 1.94, HBA 7, HBD 0, PSA 48.39, QED 0.72
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccnc32)c(F)c1
InChIKey: FHJYLSPYBDKOQJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.23, ALogP 5.4, HBA 4, HBD 1, PSA 72.19, QED 0.44
Compound (SMILES): COCCN1CCC(Nc2nccc(-c3cn[nH]c3C(C)C)n2)CC1
InChIKey: GRHFKIYSAMODSD-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 344.46, ALogP 2.51, HBA 6, HBD 2, PSA 78.96, QED 0.8
Compound (SMILES): Nc1ncc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIKey: RNWIDHFRJFXZOI-DQXUBXGMSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 469.47, ALogP 5.02, HBA 6, HBD 2, PSA 103.02, QED 0.54
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ncccc23)CC1
InChIKey: RTNNEMKUXXDIAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 561.65, ALogP 6.72, HBA 4, HBD 2, PSA 60.5, QED 0.26
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccnc(NC6CC6)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N
InChIKey: URUPFUYPXLMTMT-KPZWWZAWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phosphorylation after 2 hrs by AlphaScreen SureFire Phospho-ERK1/2 assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 484.99, ALogP 2.28, HBA 9, HBD 3, PSA 126.98, QED 0.51
Compound (SMILES): Nc1nc2ccc(SCc3ccc(Cl)c(Cl)c3)cc2s1
InChIKey: MEVVEKKHDRENAE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 341.29, ALogP 5.48, HBA 4, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): C=C=CCNCCCCNCC=C=C.Cl.Cl
InChIKey: ITVRWVVFVHINOH-UHFFFAOYSA-N
Target: Spermine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWM0
Assay: Inhibition of SMOX (unknown origin) assessed as decrease in spermidine formation using spermine as substrate treated with compound 2 mins prior to substrate addition followed by further incubation for 1 hr by HPLC analysis
Measurement: IC50 = 89700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 192.31, ALogP 1.63, HBA 2, HBD 2, PSA 24.06, QED 0.43
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC(C3CCC3)C3CCC3)ncnc21
InChIKey: NGHXZSXZJYSIMT-BGIGGGFGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 407.9, ALogP 2.06, HBA 8, HBD 3, PSA 105.32, QED 0.63
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cccc(O)c2O)cc1.O=C(O)C(F)(F)F
InChIKey: FVCUSIQWWPRWRK-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant human N-terminal his-tagged KLK1 (19 to 262 residues) expressed in baculovirus infected sf9 insect cells using R110 labelled GSK3162232A as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.28, ALogP 1.63, HBA 4, HBD 5, PSA 119.43, QED 0.33
Compound (SMILES): O=C(CCc1csc(CCc2c[nH]c3ccccc23)n1)NO
InChIKey: GKIICAXOUHWWTO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 315.4, ALogP 2.85, HBA 4, HBD 3, PSA 78.01, QED 0.48
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCNC(=O)CS(=O)(=O)O)CC2)n1
InChIKey: JCNVRKBMXOPADG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to wild-type human partial length SRC (L240 to L536 residues) expressed in bacterial expression system by TR-FRET assay
Measurement: Ki = 0.851 nM (pChEMBL 9.069999694824219)
Descriptors: MW 697.24, ALogP 2.36, HBA 13, HBD 4, PSA 188.21, QED 0.13
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(OC(F)(F)F)c3)CC2)c(N)n1
InChIKey: KDNLRAFOUIWRQS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 354.34, ALogP 1.87, HBA 7, HBD 2, PSA 93.53, QED 0.87
Compound (SMILES): CC1(C2CC2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O
InChIKey: BAIDCPWXWOTPHU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 434.52, ALogP 1.52, HBA 5, HBD 2, PSA 115.89, QED 0.66
Compound (SMILES): CCc1ccc2c3c1CCN(C)[C@@H]3Cc1ccc(OC)c(OC)c1-2
InChIKey: FTEACBHSVWHXQR-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 36.86 nM (pChEMBL 7.429999828338623)
Descriptors: MW 323.44, ALogP 4.02, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccc(C)o1
InChIKey: ONAYELXCEIVZIA-XZOQPEGZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.55, ALogP 3.8, HBA 5, HBD 1, PSA 84.14, QED 0.54
Compound (SMILES): CC(C)c1[nH]c2nc(N)nn2c(=O)c1Cc1cc(Cl)ccc1Cl
InChIKey: HFMVMRPRLVCNID-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 352.23, ALogP 3.02, HBA 5, HBD 2, PSA 89.07, QED 0.76
Compound (SMILES): Cc1nc(N)c2ncn(C3CN(C(=O)c4cc(CN5CCN(C6CCCCCC6)CC5)n(C)n4)C3)c2n1
InChIKey: YBGLVGMKTGYRQH-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of recombinant human SMYD2 (1 to 433 residues) expressed in baculovirus infected Sf9 insect cells using biotinylated-p53 peptide (361 to 380 residues) as substrate measured after 120 mins in presence of 20 uM [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506.66, ALogP 1.99, HBA 10, HBD 1, PSA 114.23, QED 0.52
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: WDZXMBZCIHQEMM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 100.4 nM (pChEMBL 7)
Descriptors: MW 372.47, ALogP 4.85, HBA 3, HBD 0, PSA 34.47, QED 0.48
Compound (SMILES): Cc1cc(Nc2cccc(C)c2C)nc(SCC(=O)O)n1
InChIKey: NEDLCFOWBABENV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Activation of human Gal4-fused RXRbeta LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.39, ALogP 3.32, HBA 5, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): O=C(Nc1cnn(-c2ccccc2)c1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: OLFCQYWRYABVJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 452.92, ALogP 4.58, HBA 5, HBD 2, PSA 93.09, QED 0.45
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CNCCc2nc3ccccc3[nH]2)n1
InChIKey: KQGHSJOMPSJFPH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 410.48, ALogP 2.82, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)OCc1ccccc1
InChIKey: REWCIBDKWWPGMH-ASKGCPBJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KBV cells assessed as potentiation of irinotecan-induced cytotoxicity by measuring irinotecan IC50 at 5 uM after 72 hrs by MTT assay (Rvb = 49.2 +/- 0.46 nM)
Measurement: IC50 = 37250 nM (pChEMBL 4.429999828338623)
Descriptors: MW 606.84, ALogP 7.32, HBA 6, HBD 2, PSA 93.06, QED 0.19
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)NC[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)s2)cc1
InChIKey: NHUVYJNIAMMHKJ-NEXPYLHZSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 453.54, ALogP 0.3, HBA 8, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cccnc3c2)[C@@H](O)[C@H]1O
InChIKey: XINDTHWOOIIELL-OBZTUIKSSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human A549 cells assessed as reduction in sDMA production after 48 hrs by Hoechst Stain/HCS CellMask Deep Red Stain based immunohistochemistry method
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.46, ALogP 2.48, HBA 7, HBD 3, PSA 110.08, QED 0.49
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-n3nccc3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: VYZVWVUGGQYQCL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.31
Compound (SMILES): O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccncn1)c2=O
InChIKey: OEVBYHNIUPOXDX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Mnk Biochemical Enzymatic Assay: Compounds are screened for Mnk inhibition using the ADP-Glo kinase assay kit (Promega, catalogue No. V9101). All kinase reactions are performed in Reaction Buffer E (15 mM HEPES pH7.4, 20 mM NaCl, 1 mM EGTA, 10 mM MgCl2, 0.1 mg/ml BGG, and 0.02% Tween-20). Final Mnk1 reactions contained 10 nM recombinant Mnk1 (Life Technologies, PR9138A), 100 μM Mnk substrate peptide Ac-TATKSGSTTKNR-NH2 (American Peptide Company), 300 μM ATP, and varying concentrations of the inhibitory compound of interest. Final Mnk2 reactions contained 3 nM recombinant Mnk2 (Life Technologies, PV5607), 50 μM Mnk substrate peptide Ac-TATKSGSTTKNR-NH2 (American Peptide Company), 10 μM ATP, and varying concentrations of the inhibitory compound of interest. Final DMSO concentration in each reaction is 1%. Kinase reactions are carried out in 96-well half-area white flat-bottom polystyrene plates in a final volume of 25 μl. Mnk1/2 enzymes are pre-incubated with compound and peptide substrate for 5 minutes prior to the addition of ATP. After the addition of ATP, kinase reactions are incubated at room temperature for 40 minutes. Reactions are subsequently stopped by the addition of 25 μl of ADP-Glo Reagent and incubating for an additional 40 minutes. The final luminescent signal used for kinase activity readout is produced by the addition of 45 μl of Kinase Detection Reagent (ADP-Glo kit, Promega) and incubating for 40 minutes. The luminescent signal is detected using a Victor 2 multilabel counter (Perkin Elmer) and the concentration of compound necessary to achieve inhibition of enzyme activity by 50% (IC50) is calculated using signals from an 8-point compound dilution series.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 345.79, ALogP 2.4, HBA 6, HBD 2, PSA 88.91, QED 0.87
Compound (SMILES): CC(C)Oc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1
InChIKey: WXLDNPCGXLYSOG-RJQVWWFHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat cells assessed as reduction in IL2 production after 14 hrs by luciferase reporter gene assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 559.76, ALogP 4.89, HBA 9, HBD 4, PSA 128.01, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C
InChIKey: RKUNYLYEGFCKJE-TVSCYSETSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 3448.01
Compound (SMILES): Nc1ncnc2c1c(SCc1ccc(Cl)o1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: WJAOGVGHJBDIKK-YPKZDWGUSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 492.92, ALogP -0.21, HBA 13, HBD 4, PSA 201.84, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccncc3Sc3ncccc32)cc1
InChIKey: MCAFOYSTIYKTMO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 350.4, ALogP 3.4, HBA 6, HBD 2, PSA 78.35, QED 0.56
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(C(N)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: BSWOSCVIIBQRSU-ONQAJTMQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human natural killer cells assessed as reduction in IL23/IL18-induced IFNgamma production incubated for 20 to 24 hrs by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1764.07
Compound (SMILES): CO[C@@H]1CCC[C@H]1Nc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N
InChIKey: ZOFBUJODBDPIBL-NFBKMPQASA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.59, ALogP 2.48, HBA 9, HBD 2, PSA 149.78, QED 0.51
Compound (SMILES): CC1(Cn2nc(-c3ccc4cc(OC5CC5)ccc4c3)c3c(N)ncnc32)COC1
InChIKey: JNDZGDMKSGVQGD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 3.81, HBA 7, HBD 1, PSA 88.08, QED 0.55
Compound (SMILES): COc1cccc(C2=NOC(CN3C(=O)c4ccccc4S3(=O)=O)C2)c1
InChIKey: XZAMSVPSLLXZMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 2.03, HBA 6, HBD 0, PSA 85.27, QED 0.82
Compound (SMILES): O=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: OJYJCJWYZIYDKQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 424.43, ALogP 6.01, HBA 2, HBD 3, PSA 69.81, QED 0.37
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccnc(C(F)(F)F)c5)cc4)c12)CCC3
InChIKey: CLCHHHNDHQIMGL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 452.44, ALogP 4.09, HBA 6, HBD 2, PSA 98.72, QED 0.49
Compound (SMILES): Clc1nc(N2CCC(N3CCOCC3)CC2)c2ccn(CCN3CCOCC3)c2n1
InChIKey: SORZVYPOZHBBAC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cell membranes by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.97, ALogP 1.72, HBA 8, HBD 0, PSA 58.89, QED 0.66
Compound (SMILES): COc1ccc(C[C@H](N[C@@H](c2ccccc2)C(F)(F)F)C(=O)NC2(C#N)CC2)cc1
InChIKey: YAQFGUSAMGFXMD-OALUTQOASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 34.62 nM (pChEMBL 7.460000038146973)
Descriptors: MW 417.43, ALogP 3.67, HBA 4, HBD 2, PSA 74.15, QED 0.69
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(C#Cc4cccnc4)c3c2)cc1OC
InChIKey: CJTVDIBZBUWIFC-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity to AAK1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.4, ALogP 4.04, HBA 4, HBD 1, PSA 60.03, QED 0.56
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3CCCCN3)[nH]c(=O)c2s1.Cl.Cl
InChIKey: KCGPTAZDEINSOJ-XRIOVQLTSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2 (1 to 298 residues)/Cyclin E (1 to 410 residues) expressed in baculovirus expression system using histone H1 as susbtrate after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 315.4, ALogP 2.5, HBA 5, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC12CC(F)(F)C2
InChIKey: YPZQDTUAKKQVGK-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using Biotin-XSEVNLDAEFRHDSGC as substrate incubated for 3.5 hrs by fluorescence method
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 429.4, ALogP 3.32, HBA 6, HBD 2, PSA 113.39, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RXPXWWCJPKNLJV-FLAUDIHOSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 3675.25
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YLADWDQDWRZBRE-CURYUGHLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of 3 nM [3H]Nalpha-methylhistamine from human H3R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 277.42, ALogP 2.07, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): COc1ccc(N2CCN(CCCCCCN3C(=O)c4ccccc4S3(=O)=O)CC2)cc1
InChIKey: HMNQGWRAUUDLTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from full length human cloned 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 457.6, ALogP 3.22, HBA 6, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): COc1ncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)cc1NS(C)(=O)=O
InChIKey: GCNQAYUBPBOCDS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.54, ALogP 1.82, HBA 9, HBD 2, PSA 118.57, QED 0.52
Compound (SMILES): COc1cc(N(CC(C)(C)F)c2cccc(C(F)(F)F)c2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: ZKIZDTFGAWZLHH-HOTGVXAUSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in zymosan-stimulated human PBMC assessed as inhibition of LTC4 production preincubated for 45 mins followed by zymosan stimulation and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 454.42, ALogP 4.9, HBA 5, HBD 1, PSA 79.73, QED 0.45
Compound (SMILES): N#CCC(=O)N1CCCC(Cn2nc(Br)c3c(N)ncnc32)C1
InChIKey: ARDSHSJTKHPARU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 627.1 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.23, ALogP 1.32, HBA 7, HBD 1, PSA 113.72, QED 0.86
Compound (SMILES): O=C(O)[C@@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)C[C@H]1O
InChIKey: IBIKHMZPHNKTHM-RDTXWAMCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hrs by steady-glo luciferase assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 457.89, ALogP 3.67, HBA 6, HBD 2, PSA 95.66, QED 0.62
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1ccc2ccccc2c1
InChIKey: FNJVNAQJTYFYJA-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 344.37, ALogP 2.6, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CCNC1CN(c2cc(C(C)C)nc(N)n2)C1
InChIKey: SUHLEUOFCFIBIR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed on HEK293T cells assessed as inhibition of forskolin-induced CRE-driven luciferase activity co-incubated with forskolin for 6 hrs and measured after 30 mins by CRE-luciferase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 235.34, ALogP 0.98, HBA 5, HBD 2, PSA 67.07, QED 0.81
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(Cc2ccccc2)s1)C(=O)O
InChIKey: PZNQTKBSKPFQBQ-AWEZNQCLSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.47, ALogP 1.79, HBA 4, HBD 5, PSA 128.3, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCN1C(=O)CCc3ccccc31)CC2
InChIKey: HXKLEFGLUSKFGX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 394.52, ALogP 3.82, HBA 4, HBD 0, PSA 42.01, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc(N)c3nc(-c4ccco4)sc3n2)o1
InChIKey: DSWHEWMWFGQIQI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 298.33, ALogP 3.5, HBA 7, HBD 1, PSA 90.97, QED 0.61
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c1
InChIKey: BUPMTJAOXVYJAY-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 9064.5 nM (pChEMBL 5.039999961853027)
Descriptors: MW 416.48, ALogP 5.01, HBA 4, HBD 3, PSA 88.27, QED 0.4
Compound (SMILES): CCNc1ccc([C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: RQXSBINUFZALFA-BUVWRSTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 500.68, ALogP 5.52, HBA 5, HBD 1, PSA 42.96, QED 0.54
Compound (SMILES): CN(c1nc(-c2cccnc2)nc2ccccc12)C1CCCCCC1
InChIKey: ZJCRBOCVUBNQMZ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enzyme in GCase enzyme activity buffer (25 μL/well) was added to a 384-well black plate. The fluorescent probe 3 (25 nL/well, 50 nM final concentration) was transferred to a 384-well black plate using a Labcyte Echo 550 Liquid Handler system. Compounds in DMSO stock solution (50 nL) were transferred to the plate. The plate was shaken at room temperature in dark for 20 min. The final concentration was 19.5 nM to 10 μM, 10 concentrations, 2 times dilution. The fluorescence polarization was measured in a Molecular Devices Analyst GT with Ex=535 nm and Em=580 nm, G Factor=1.05. To the recombinant wild type enzyme (22 μM, 95 μL, 1 equiv) in 0.1 M phosphate buffer (pH 7.2) was added 2,5-dioxopyrrolidin-1-yl 3-(2-(2-(4-(4-(2,4-dimethylpyrrolo [1,2-a]pyrimidine-8-carboxamido)phenyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)propanoate (4) in DMSO (0.89 mM, 5 μL, 2 equiv) in one portion, and was vortexed for 5 sec immediately. At indicated time points, the reaction solution (2 μL) was sampled and diluted (1:3125 dilution) into the assay buffer (50 mM citric acid, 176 mM K2HPO4, and 0.01% Tween-20 at pH 5.9). After 2 h the reaction solution was dialyzed three times with 0.1 M phosphate buffer (pH 7.2). The enzyme was adjusted to the same concentration and sampled for activity. The dilution solutions were assayed with three substrates, resorufin substrate, 4-MU substrate, and natural substrate using the methods described in the examples above without adding compounds.
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.45, ALogP 4.85, HBA 4, HBD 0, PSA 41.91, QED 0.64
Compound (SMILES): Cc1nnc2n1-c1sc(C#CC3CCCC3)c(Cc3ccccc3)c1COC2
InChIKey: WGYJPKNLLLBAEW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.52, ALogP 4.8, HBA 5, HBD 0, PSA 39.94, QED 0.59
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@](O)(CO)C2)c(Cl)c1
InChIKey: TUADROHZTJLERW-ZWKOTPCHSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.37, ALogP 1.44, HBA 7, HBD 2, PSA 135.77, QED 0.65
Compound (SMILES): O=c1c2ccccc2nnn1Cc1cc[n+](Cc2ccccc2F)cc1
InChIKey: AVRKMNRKOMBWEE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 347.37, ALogP 2.31, HBA 4, HBD 0, PSA 51.66, QED 0.53