lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCc1cc(C2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O
InChIKey: CUFAXDWQDQQKFF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in yeast microsomal membranes by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 5.82, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FAAZTHVEPPRZQA-AIDMMIJQSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Competitive inhibition of biotinylated ephrin-A1-Fc binding to EphA2 (unknown origin)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 619.85, ALogP 7.21, HBA 4, HBD 4, PSA 134.51, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2cccc(C(=O)O)c2)cc1
InChIKey: YBQPTPBTTDQLMD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP13 expressed in mouse NS0 cells using Mca-PLGL-(DapDnp)-AR-NH2 as substrate by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 394.41, ALogP 1.09, HBA 6, HBD 3, PSA 133.24, QED 0.45
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)c(-c2ccc(-c3ccccc3)cc2)c1
InChIKey: ASHPRZYGCOMVHO-WYMLVPIESA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.4, ALogP 4.55, HBA 3, HBD 2, PSA 58.56, QED 0.41
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(Cl)c3)CC2)nc2ccsc12
InChIKey: HEJNMEKMCPQANR-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 530.1, ALogP 7.37, HBA 7, HBD 1, PSA 74.07, QED 0.25
Compound (SMILES): Nc1cc(F)ccc1NC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-VCABWLAWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 using Boc-Lys-(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: UOCLQDXADVVNRE-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at recombinant human adenosine A2A receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity by [alpha-32P]ATP assay
Measurement: EC50 = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 549.33, ALogP 1.04, HBA 12, HBD 3, PSA 148.92, QED 0.3
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1[C@H](CO)c1ccccc1
InChIKey: HRSNHMRHSYFCLY-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 60 uM ATP
Measurement: IC50 < 0.34 nM (pChEMBL 9.468999862670898)
Descriptors: MW 433.51, ALogP 2.79, HBA 6, HBD 3, PSA 103.37, QED 0.55
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: UUHBORGJBOZMRT-FLLNZLDLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of [125I]-NDP-MSH from mouse MC3R expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 844.76, ALogP 2.41, HBA 6, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): CCOC(=O)c1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(/C=C/C#N)cc4C)c4sccc4n3)CC2)cc1
InChIKey: LFZXUYIYSMYDAR-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 567.72, ALogP 6.89, HBA 9, HBD 1, PSA 100.37, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)NCCCO
InChIKey: SKSODJFNGKPVOB-BFPMNZARSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 443.59, ALogP 5.16, HBA 3, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): O=c1n(Cc2ccc(Cl)cc2F)c2sc3c(c2c2ncnn12)CCN(CC1CCOCC1)C3
InChIKey: QXDARSBTZZQMEA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 487.99, ALogP 3.73, HBA 8, HBD 0, PSA 64.66, QED 0.44
Compound (SMILES): Cc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1
InChIKey: JUVQLZBJFOGEEO-GOTSBHOMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX using arachidonic acid as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 399.49, ALogP 4.32, HBA 5, HBD 1, PSA 68.01, QED 0.52
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)ccc1Oc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIKey: HXOWIUWRSXNBNJ-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.83, ALogP 5.46, HBA 3, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSCCS)OC1=O
InChIKey: WEFWTSUXXXOIID-RQRZMCCBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal His-tagged human HDAC8 expressed in baculovirus infected Sf9 insect cells using BPS HDAC class 2a substrate after 30 mins by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 556.8, ALogP 3.08, HBA 10, HBD 3, PSA 109.75, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)C[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: BPIRVFVIWLUPCM-QGZVFWFLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 3.58, HBA 4, HBD 1, PSA 67.76, QED 0.86
Compound (SMILES): Cc1ccc2ccc(CN)cc2c1C1=C(c2cn(C)c3ccccc23)C(=O)NC1=O
InChIKey: LUTDJAQBHWESAA-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 395.46, ALogP 3.67, HBA 4, HBD 2, PSA 77.12, QED 0.52
Compound (SMILES): O=C(NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1cccc(-c2cc(C(=O)c3ccccc3)cs2)c1
InChIKey: VNLXNZKBNFBWLX-DBBYQSBISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human A3AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 656.77, ALogP 3.8, HBA 12, HBD 5, PSA 171.72, QED 0.09
Compound (SMILES): COc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cc1
InChIKey: FCONXDBORGUWRW-XXBNENTESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-2 induced IFN-gamma production after 18 hrs by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 407.52, ALogP 3.43, HBA 6, HBD 3, PSA 107.67, QED 0.6
Compound (SMILES): Cn1cc(-c2ccc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc2)cn1
InChIKey: YAHGUPVIQAEPKI-KDOFPFPSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in IL6-stimulated human ME180 cells expressing stably integrated beta-lactamase reporter gene under control of sis-inducible element by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 391.44, ALogP 2.23, HBA 8, HBD 2, PSA 123.78, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BBNQOJOJVRXODK-JTPPURIGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1035.17
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN([C@H](C)c3ccccc3)CC2)c2cc(C)[nH]c2c1=O
InChIKey: WFCPQMAYBTUYAR-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD4 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.57, ALogP 4.12, HBA 4, HBD 1, PSA 61.34, QED 0.6
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: PPJOGRKQEBFCCR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.52, ALogP 3.68, HBA 3, HBD 2, PSA 65.2, QED 0.65
Compound (SMILES): FC(F)(F)CNc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2ccoc12
InChIKey: WHFIWINTCCNYQZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.81, ALogP 4.43, HBA 7, HBD 2, PSA 75.45, QED 0.62
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: ZYDSDRZMIWGATN-JKSUJKDBSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using substrate ERMRPRKRQGSVRRRV in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc(F)cc2)c1
InChIKey: XVGAWVMMVIOVSW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of CB1 receptor (unknown origin) assessed as inhibition of CP55940-induced [35S]GTPgammaS binding
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.79, ALogP 5.79, HBA 1, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CN1C(=O)CCC1c1cc2[nH]c(-c3cnccn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIKey: SWHHKLQQVAMTGD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HILIC LC-MS method
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 463.52, ALogP 3.51, HBA 7, HBD 1, PSA 118.14, QED 0.48
Compound (SMILES): Cc1cccc(Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2-c2ccc(O)cc2)c1
InChIKey: BEMNHSXPLHOLFP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHOK1 cell membranes after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.6, ALogP 5.71, HBA 4, HBD 1, PSA 58.36, QED 0.4
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)cc31)[C@H](O)[C@@H]2O
InChIKey: IMSSEVPFGYVOQG-RQEHDQILSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]QNB from human muscarinic M5 receptor
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 472.95, ALogP 2.43, HBA 9, HBD 3, PSA 109.5, QED 0.39
Compound (SMILES): CCN(CC)CCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: GHWLFYWVRPYWPI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 304.43, ALogP 3.46, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): Cc1ncnc2ccc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc12
InChIKey: PGBIJJZJAXIUDR-PXAZEXFGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in IL6-stimulated human ME180 cells expressing stably integrated beta-lactamase reporter gene under control of sis-inducible element by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 377.41, ALogP 2.08, HBA 8, HBD 2, PSA 131.74, QED 0.71
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(-c2ccccc2)cc1
InChIKey: FFOFVBVSVNPYLB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 498.45, ALogP 6.35, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: BLXHAQUKQLQYMY-YYSGPKNVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as increase in cAMP production incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 3933.64
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CCCC(F)(F)F)C1
InChIKey: JRCJCLRXEMDJKD-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 >= 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 391.42, ALogP 2.19, HBA 5, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1cccc([N+](=O)[O-])c1)N2
InChIKey: XIKBNACNRMHVLD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 451.28, ALogP 2.18, HBA 8, HBD 1, PSA 111.53, QED 0.43
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
InChIKey: NFTJDXGFOUFNKG-UGBNQVSOSA-N
Target: CDK2/Cyclin O (PROTEIN COMPLEX), Homo sapiens
UniProt: P22674
Assay: Inhibition of CDK2/cyclin O (unknown origin) after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 462.33, ALogP 4.46, HBA 6, HBD 3, PSA 94.14, QED 0.53
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccccc3F)CC2)c1
InChIKey: DKPIHFWBNZVINS-HJWRWDBZSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human His6-tagged PARP5a catalytic domain (1091 to 1325 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 396.42, ALogP 1.77, HBA 4, HBD 2, PSA 95.74, QED 0.75
Compound (SMILES): CCC(=O)NC[C@@H](CO)c1cccc2ccc(OC)cc12
InChIKey: HEPRAZQZDVDTHU-ZDUSSCGKSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 287.36, ALogP 2.45, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): CCC(=O)NC1CN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NTDJUQMCJZLDRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic acetylcholine receptor M2 expressed in CHOK9 cells after 3 hrs by liquid scintillation counting assay
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 950.24, ALogP 8.12, HBA 9, HBD 3, PSA 140.88, QED 0.1
Compound (SMILES): C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: CWFVVQFVGMFTBD-SECBINFHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.79, ALogP 3.63, HBA 6, HBD 0, PSA 76.8, QED 0.57
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(C#N)cc3)CC2)nc2ccsc12
InChIKey: JOJMUAFMCWQDGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 5150 nM (pChEMBL 5.288000106811523)
Descriptors: MW 508.65, ALogP 6.36, HBA 8, HBD 2, PSA 106.65, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: QPTLNEZUBQIIOA-MBEDZMRZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 794.7, ALogP 1.25, HBA 6, HBD 7, PSA 212.6, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nc(C#N)cc3c2)CC1
InChIKey: ZJQAMIJDWJOQRB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 405.5, ALogP 3.2, HBA 7, HBD 0, PSA 66.03, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: RVEIEULWMVBMRD-VOOUCTBASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1511.76
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](Cn5nc(C)cc5C)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JTOBORUICCTILQ-WBMMKZCBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at recombinant human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity in presence of [alpha-31P]ATP
Measurement: EC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 517.63, ALogP 3.6, HBA 10, HBD 3, PSA 123.14, QED 0.35
Compound (SMILES): Cc1ncc(C(=O)Nc2ccc(-c3cccc(OC4CC4)c3)cn2)cn1
InChIKey: OLVXYGUVIQVQKG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.39, ALogP 3.64, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-SJORKVTESA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): COc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: HTNKXRHQVGPWRO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 264.29, ALogP 2.89, HBA 4, HBD 1, PSA 55.21, QED 0.61
Compound (SMILES): COc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: VOZKOZDGZYERDM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine receptor A2A expressed in CHO cell membranes assessed as inhibition of NECA-induced increase of cAMP accumulation preincubated for 10 mins followed by NECA addition measured after 10 mins by GloSensor cAMP assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 333.35, ALogP 2.14, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)(c2ccc(C(=O)NCCN)[nH]2)c2ccc(C(=O)NCCN)[nH]2)cc1.Cl.Cl
InChIKey: NRGDTPPMVPIWFN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10499
Assay: Inhibition of recombinant rat Kv1.1 expressed in HEK293 cells at -90 mV holding potential by whole cell patch clamp Qpatch method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498.63, ALogP 2.72, HBA 4, HBD 6, PSA 141.82, QED 0.2
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc12
InChIKey: QUUFDJZHDLIECK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 465.51, ALogP 2.16, HBA 9, HBD 2, PSA 108.64, QED 0.3
Compound (SMILES): c1ccc(COc2ccc(C3CC(c4ccc5c(c4)OCCO5)=NN3c3ccccc3)cc2)cc1
InChIKey: VARXRRNWFGTSBL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Mus musculus
UniProt: Q99N57
Assay: Inhibition of mouse c-Raf assessed as reduction in human full length N-terminal His-tagged MEK1 phosphorylation pre-incubated for 1 hr before MEK1 addition and measured after 25 mins
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 462.55, ALogP 6.39, HBA 5, HBD 0, PSA 43.29, QED 0.33
Compound (SMILES): N#Cc1cn(Cc2ccccc2)c2c(N3CCN(CCc4ccccc4)CC3)ncnc12
InChIKey: NVQHPXFBRBZDCK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 422.54, ALogP 3.72, HBA 6, HBD 0, PSA 60.98, QED 0.47
Compound (SMILES): N#Cc1cn(Cc2ccccc2)c2c(N3CCN(Cc4ccccc4)CC3)ncnc12
InChIKey: CDWAEFNCWUGDAV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 408.51, ALogP 3.67, HBA 6, HBD 0, PSA 60.98, QED 0.5
Compound (SMILES): N#Cc1cn(CCc2ccccc2)c2c(N3CCN(CCc4ccccc4)CC3)ncnc12
InChIKey: XTXMCBXKNYXQJZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 436.56, ALogP 3.91, HBA 6, HBD 0, PSA 60.98, QED 0.44
Compound (SMILES): N#Cc1cn(CCc2ccccc2)c2c(N3CCN(Cc4ccccc4)CC3)ncnc12
InChIKey: QRTGIAPFKXUMPW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 422.54, ALogP 3.87, HBA 6, HBD 0, PSA 60.98, QED 0.47
Compound (SMILES): N#Cc1cn(CCCc2ccccc2)c2c(N3CCN(CCc4ccccc4)CC3)ncnc12
InChIKey: IOGONIRFPFHOLN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 450.59, ALogP 4.3, HBA 6, HBD 0, PSA 60.98, QED 0.4
Compound (SMILES): N#Cc1cn(CCCc2ccccc2)c2c(N3CCN(Cc4ccccc4)CC3)ncnc12
InChIKey: UXTNEHXIQRGRAG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 436.56, ALogP 4.26, HBA 6, HBD 0, PSA 60.98, QED 0.43
Compound (SMILES): COc1ccc2nc(C)cc(OCC(=O)Nc3ccc(Cl)cc3)c2c1
InChIKey: TWYBOYSSLOUJFP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.81, ALogP 4.22, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): N#C/N=C(/NCCCc1ccccc1)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: CKOTYYLRRLWBGH-ROUUACIJSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 2.94, HBA 3, HBD 3, PSA 88.89, QED 0.31
Compound (SMILES): N#C/N=C(/NCCCc1ccccc1)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: CKOTYYLRRLWBGH-MSOLQXFVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 350.47, ALogP 2.94, HBA 3, HBD 3, PSA 88.89, QED 0.31
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-HOTGVXAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-CVEARBPZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#C/N=C(/NCCOc1ccccc1)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: GVJXRRRUZIKLHQ-HOTGVXAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 2.39, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): N#C/N=C(/NCCOc1ccccc1)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: GVJXRRRUZIKLHQ-CVEARBPZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 2.39, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): N#C/N=C(/NCCNc1ccccc1)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: LCBPUNVUNNLUJQ-HOTGVXAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.46, ALogP 2.42, HBA 4, HBD 4, PSA 100.92, QED 0.27
Compound (SMILES): N#C/N=C(/NCCNc1ccccc1)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: LCBPUNVUNNLUJQ-CVEARBPZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.46, ALogP 2.42, HBA 4, HBD 4, PSA 100.92, QED 0.27
Compound (SMILES): CC(=N)SCCNC(=N)N
InChIKey: NNODRXXATJOAOG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 160.25, ALogP 0.2, HBA 3, HBD 4, PSA 85.75, QED 0.27
Compound (SMILES): CN/C(=N\C#N)NC[C@@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: WYMMYOFAUJTQKL-NXEZZACHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.32, ALogP 0.94, HBA 3, HBD 3, PSA 88.89, QED 0.42
Compound (SMILES): CN/C(=N\C#N)NC[C@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: WYMMYOFAUJTQKL-VHSXEESVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.32, ALogP 0.94, HBA 3, HBD 3, PSA 88.89, QED 0.42
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-HZPDHXFCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-JKSUJKDBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CCN1CCN(Cc2ccc(CC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: VCUTUPKVQSSUTM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.58, ALogP 4.65, HBA 7, HBD 2, PSA 82.62, QED 0.42
Compound (SMILES): c1ccc(-c2cnc3ccccc3c2)cc1
InChIKey: ZPKRDBXIPFYPTF-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 205.26, ALogP 3.9, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): Cc1cc(C)c2cc(-c3ccccc3)cnc2c1
InChIKey: MJLAVTIJQDIOPK-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 233.31, ALogP 4.52, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): Cc1ccc2nc(C)c(-c3ccccc3)cc2c1
InChIKey: AWYPBRPPKVAPJE-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 233.31, ALogP 4.52, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): CCN(CC)CCOCC[C@H]1CC[C@H]2[C@@H]3[C@H](C)Cc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]12C
InChIKey: ASNNHMZDKNSENI-FYUXVVBBSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase in human MCF7 cells using [3H]-estrone sulphate as substrate incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.73, ALogP 4.74, HBA 5, HBD 1, PSA 81.86, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CC=C5CC(OS(N)(=O)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1
InChIKey: FHHHJWXRFGAVKG-CASLYNHOSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase (unknown origin) transfected in HEK293 cells using [3H]E1S as substrate incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 515.76, ALogP 5.81, HBA 4, HBD 2, PSA 89.62, QED 0.5
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4CC(OS(N)(=O)=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(O)Cc1ccccc1
InChIKey: YSBWGDRABQEKLE-GREQRWIPSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase (unknown origin) transfected in HEK293 cells using [3H]E1S as substrate incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 473.68, ALogP 4.76, HBA 4, HBD 2, PSA 89.62, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(CC(O)[C@H]2CC[C@H]3[C@@H]4CC=C5CC(OS(N)(=O)=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIKey: XPHQWOWETHFSRN-MNXAFSLLSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase (unknown origin) transfected in HEK293 cells using [3H]E1S as substrate incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 529.79, ALogP 6.06, HBA 4, HBD 2, PSA 89.62, QED 0.45
Compound (SMILES): C[C@]12CC[C@@H]3c4cc5c(cc4CC[C@H]3[C@@H]1CCC2=O)OS(=O)(=O)NC5
InChIKey: WFSOIHAJOWRQOZ-MVWRLGRASA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase in human MCF7 cells using [3H]E1S as substrate incubated for 24 hrs by scintillation counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 361.46, ALogP 2.84, HBA 4, HBD 1, PSA 72.47, QED 0.77
Compound (SMILES): N#C[C@H](COCc1cn(CCC(=O)O)nn1)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KITWVDOAAQWOFA-IAPPQJPRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 645.51, ALogP 3.75, HBA 8, HBD 3, PSA 159.23, QED 0.19
Compound (SMILES): N#C[C@H](Cc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XIVUPFVOZFGDGY-AHWVRZQESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 601.46, ALogP 3.38, HBA 7, HBD 3, PSA 150, QED 0.24
Compound (SMILES): CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: HNTBSHVGXMFKKB-AXDSSHIGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 269.35, ALogP 1.57, HBA 4, HBD 2, PSA 91.22, QED 0.74
Compound (SMILES): CSCC[C@@H](C#N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: GTLCQXONUOMHPR-HOTGVXAUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 377.51, ALogP 2.88, HBA 5, HBD 2, PSA 91.22, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C#N)CC#N
InChIKey: NHZZJQFLKHUHMA-GJZGRUSLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 342.4, ALogP 2.04, HBA 5, HBD 2, PSA 115.01, QED 0.82
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NCCCCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)c(=O)oc2c1
InChIKey: FUCOYJUYPRXNIH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 638.79, ALogP 6.26, HBA 8, HBD 2, PSA 95.64, QED 0.12
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c2nonc12
InChIKey: RUHGWVMBVBUOMQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 558.62, ALogP 5.44, HBA 10, HBD 2, PSA 127.18, QED 0.12
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: RXTNVGURVJDDNQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 528.58, ALogP 4.65, HBA 7, HBD 2, PSA 82.62, QED 0.42
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4ccnc(NC)c4)cc3)cc2C(F)(F)F)CC1
InChIKey: UKTICNMOUVEYRR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 527.59, ALogP 5.25, HBA 6, HBD 2, PSA 69.73, QED 0.4
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
InChIKey: LZDLAOSZVOKASQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 498.55, ALogP 5.21, HBA 5, HBD 1, PSA 57.7, QED 0.46
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: UXNUQVZRIJPJBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.55, ALogP 4.92, HBA 5, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: SIILILXNZLEIIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.57, ALogP 4.96, HBA 5, HBD 2, PSA 60.5, QED 0.46
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccccn4)cc3)cc2C(F)(F)F)CC1
InChIKey: WFFMZNUFMBCFFK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.55, ALogP 4.92, HBA 5, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccncc4)cc3)cc2C(F)(F)F)CC1
InChIKey: AUPYVVPKMKSJTA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.55, ALogP 4.92, HBA 5, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): CCC1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: SCDSODVRFBVFCJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 497.56, ALogP 6.41, HBA 4, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): CCN1CCC(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: XXWRAKBOXUAFCG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.56, ALogP 6.06, HBA 4, HBD 1, PSA 54.46, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C2CC2)CC1
InChIKey: GCWHNLMIBHEEER-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.62, ALogP 4.78, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): O=C(COc1ccc(-c2cccnc2)cc1)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIKey: ANUKWIYBPKFKPT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 470.5, ALogP 4.19, HBA 5, HBD 2, PSA 66.49, QED 0.54