lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](Cc2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: IGSRKKHYKVMUCE-LHEWISCISA-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 658.8, ALogP 7.77, HBA 5, HBD 1, PSA 87.79, QED 0.11
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)c2ccc(F)cc2)C1
InChIKey: OHVBNWWHXLNGRJ-BETUJISGSA-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 375.43, ALogP 2.04, HBA 5, HBD 2, PSA 90.98, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
InChIKey: JIWJVZHUIAJNOK-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 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 321.34, ALogP 2.93, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: HKSFAGXGJFDWRL-KWGHVAAJSA-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 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 390.23, ALogP 0.54, HBA 9, HBD 3, PSA 114.55, QED 0.51
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(Cl)cc1
InChIKey: ZUCSOBCLXFCURA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 464.42, ALogP 4.93, HBA 3, HBD 2, PSA 65.2, QED 0.49
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: DDNCGNPWKAPRTO-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Inhibition of IL-15-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 573.55, ALogP 6.03, HBA 8, HBD 1, PSA 94.7, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccc(N(C)C)c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: UJZUDKOBJGPFMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR delE746_A750 mutant in human HCC827 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 527.67, ALogP 5.17, HBA 7, HBD 3, PSA 88.76, QED 0.23
Compound (SMILES): Cn1c(-c2ccnc(NC3CCOCC3)n2)cc2c1CCN(Cc1ccccc1)C2=O
InChIKey: UQFPBBSPMHMAFE-UHFFFAOYSA-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 < 0.48 nM (pChEMBL 9.319000244140625)
Descriptors: MW 417.51, ALogP 3.27, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): O=C(NO)c1ccc(NCc2csc3ccc(Br)cc23)cc1
InChIKey: WPCOIJFRGWCUHJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.26, ALogP 4.39, HBA 4, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): Cc1cc(COc2nc(N)nc3ccn(Cc4ccccn4)c23)no1
InChIKey: FVKOYFLAKSGBBV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.36, ALogP 2.33, HBA 8, HBD 1, PSA 104.88, QED 0.6
Compound (SMILES): C#CCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: RETKEJUHMKGUFW-FFQJLOJNSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in HEK293 cells assessed as inhibition of glycine-induced current at -50 mV holding potential by whole cell patch-clamp method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 401.47, ALogP 1.71, HBA 5, HBD 0, PSA 54.37, QED 0.33
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIKey: VQKRYESCJYNAOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in F1pIn CHO cells assessed as induction of ERK1/2 phosphorylation incubated for 5 mins by AlphaScreen assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 408.46, ALogP 2.06, HBA 6, HBD 1, PSA 82.02, QED 0.7
Compound (SMILES): Cc1nc(-c2cccc(OCc3ccc(CN4CCC[C@@H]4CO)cc3)c2)no1
InChIKey: LQDSPOUZGCEGTF-HXUWFJFHSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 in human whole-blood using C17-sphingosine as substrate assessed as reduction in C17-S1P production preincubated for 30 mins followed by substrate addition measured after 10 mins by MS analysis
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 379.46, ALogP 3.58, HBA 6, HBD 1, PSA 71.62, QED 0.68
Compound (SMILES): COc1ccc2cccc(C(CO)CNC(=O)C(F)F)c2c1
InChIKey: XZEYGNFLOALHLU-UHFFFAOYSA-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 = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 309.31, ALogP 2.31, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=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: FEFWDDKHEOVPCG-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1569.82
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCOc2ccc3ccc(=O)oc3c2)cc1
InChIKey: XPVSTWDEGVQKPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 393.48, ALogP 4.29, HBA 4, HBD 1, PSA 68.54, QED 0.46
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)N2CCCC2)C1
InChIKey: JMQCMAJMXFBXRL-BETUJISGSA-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 349.46, ALogP 1.6, HBA 5, HBD 1, PSA 82.19, QED 0.89
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3cccnc23)cc1
InChIKey: BPDQUKCPNSRTTR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged/N-terminal Strep2-tagged HDAC8 (1 to 377 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccnc(F)c4)cc23)CC[C@]1(C)N
InChIKey: RRBRODSAIBXSRR-IERDGZPVSA-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 396.47, ALogP 2.95, HBA 6, HBD 3, PSA 111.33, QED 0.59
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCN(C(=O)C(C)(C)C)C(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: XPKONFJMLMUKJB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of ADAM9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.67, ALogP 2.6, HBA 7, HBD 2, PSA 129.14, QED 0.42
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: QXJYYBNFOZOHFW-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 496.99, ALogP 4.73, HBA 6, HBD 3, PSA 83.12, QED 0.44
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)F)cc2)n1
InChIKey: KLPJBSUBJNVPFZ-YGRLFVJLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in EPO-stimulated human TF1 cells expressing stably integrated beta-lactamase reporter gene under control of STAT5 response elements in interferon regulatory factor 1 gene promoter by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 377.35, ALogP 2.43, HBA 7, HBD 2, PSA 115.19, QED 0.8
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1F
InChIKey: HWZREYUQBINYFF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1/E1 substrate and NADH after 10 mins by HPLC based radio-detection method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 429.4, ALogP 3.35, HBA 6, HBD 2, PSA 106.69, QED 0.61
Compound (SMILES): O=C(c1cccc(F)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: GNTAXZMHSFRNIX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.32, ALogP 3.21, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: LDDKAYGLGQWILO-INIZCTEOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminopropionyl)-AR-OH as substrate after 2 to 4 hrs by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 369.34, ALogP 1.74, HBA 3, HBD 3, PSA 87.3, QED 0.67
Compound (SMILES): CN(C)Cc1ccc2ccc(Cl)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: HODOOWOVFQSXBB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 429.91, ALogP 4.6, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: XZYFGXZTMWAXRL-QKVZEHDSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in low doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 45 mins by HTRF method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1743.06
Compound (SMILES): Cc1cc2c(cc1C)-c1occ(C)c1C(=O)C2=O
InChIKey: VCBCAXHKNPCVCB-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Substrate activity at NQO1 in human H1299 cells assessed as NQO1-mediated two-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 240.26, ALogP 3.25, HBA 3, HBD 0, PSA 47.28, QED 0.66
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H]([C@H]2O)N(CCc2ccc(C(F)(F)F)cc2)CC3)c1
InChIKey: AKBZSAUQISOIGO-AFYLVLOISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 405.46, ALogP 4.51, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): c1ccc(-c2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncn2)cc1
InChIKey: WVNOFRZQUMORMI-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 2.41, HBA 6, HBD 1, PSA 62.64, QED 0.91
Compound (SMILES): CCCN(CCCCOc1ccc2ccnn2c1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: JQXMVFBXXAKVDC-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2N1
InChIKey: RWMHVMBWEZTTSB-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5R expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.58, ALogP 3.49, HBA 6, HBD 3, PSA 97.9, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(O)c3c2OCC(=O)N3)CC1
InChIKey: MZFAZCYLMYZDDU-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5R expressed in HEK293T cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.3, ALogP 0.47, HBA 5, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2O
InChIKey: FPVHORFNDSKMPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 424.57, ALogP 2.96, HBA 7, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: JIEFHNBYMOMHOJ-IBESPKCESA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in HEK293 cells assessed as inhibition of glycine-induced current at -50mV holding potential by whole cell patch-clamp method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 377.44, ALogP 1.7, HBA 5, HBD 0, PSA 54.37, QED 0.55
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3Cl)CC2)nc2ccsc12
InChIKey: SEILGWCXQYFGGK-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 F227L/V106A double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 530.1, ALogP 7.37, HBA 7, HBD 1, PSA 74.07, QED 0.25
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccc(Cl)cc5F)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OQGPQUZUXZJICZ-QCUYGVNKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity by [alpha-32P]ATP assay
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 475.87, ALogP 1.23, HBA 12, HBD 3, PSA 148.92, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NVDGFOWDLBIVFD-ASDGIDEWSA-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 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 791.7, ALogP -0.95, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CNS(=O)(=O)c1sc(N(CCN(C)C)C(=O)Cc2ccc(-c3ccccc3)cc2)nc1C
InChIKey: VAURUZXRHVVODA-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of recombinant human Carbonic anhydrase 5B assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 472.64, ALogP 3.16, HBA 6, HBD 1, PSA 82.61, QED 0.52
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: RUZXXRYUPQCFAF-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL2-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 489.39, ALogP 3.69, HBA 8, HBD 1, PSA 94.7, QED 0.42
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: IFPHRQQBRZZIOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to human PI3Kalpha (R108 to N1068 residues) expressed in mammalian expression system by Kinomescan assay
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 412.38, ALogP 0.6, HBA 10, HBD 1, PSA 115.41, QED 0.77
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCOCC3)cn2)ncc1F
InChIKey: ULIMVSSEPMLVHV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.56, ALogP 4.38, HBA 9, HBD 2, PSA 88.09, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1
InChIKey: WEQRXDXDFLBIDK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 400.44, ALogP 4.06, HBA 6, HBD 3, PSA 100.42, QED 0.47
Compound (SMILES): Cc1nc(N(C)C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: VSTBDMYJXAWENH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.62, ALogP 3.84, HBA 9, HBD 2, PSA 82.1, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCCCC(=O)Nc2ccc(F)cc2N)cc1
InChIKey: CTRDRSAJXJQHFW-NDEPHWFRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.64, ALogP 4.55, HBA 5, HBD 5, PSA 138.34, QED 0.12
Compound (SMILES): O=C(c1ccoc1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: LVZCCIOSHNXKHJ-FHRHOYQYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human recombinant KOR expressed in CHO cell membranes
Measurement: Ki = 0.221 nM (pChEMBL 9.65999984741211)
Descriptors: MW 444.58, ALogP 4.2, HBA 4, HBD 1, PSA 56.92, QED 0.77
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cc(F)cnc2Oc2ccc(F)cc2)cc1
InChIKey: MKVAIHBXTDOGGX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE from human EP4 receptor expressed in HEK293 cell membranes
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 384.34, ALogP 3.78, HBA 4, HBD 2, PSA 88.52, QED 0.68
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2nnn(CC(F)F)n2)CC1
InChIKey: YDJMKEIHCDSIFC-PPJWLVRDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.6, ALogP 2.29, HBA 8, HBD 2, PSA 99.41, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NCCOc1ccc2ccc(=O)oc2c1
InChIKey: MAYQUXWUTAAHEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 483.35, ALogP 5.58, HBA 5, HBD 2, PSA 80.57, QED 0.25
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)C2)n1
InChIKey: GGRVRRFOVWKWMD-HDICACEKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human CDK7/CyclinH/MAT1
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 447.93, ALogP 3.93, HBA 7, HBD 2, PSA 97.62, QED 0.46
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: UDNJJABYGHGSGZ-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 in presence of E1 protein and PDC core E2/E3BP incubated for 10 mins by titration assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 503.58, ALogP 0.41, HBA 8, HBD 5, PSA 179.29, QED 0.36
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: VJFMIBISXQANRG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.67, ALogP 4.54, HBA 9, HBD 2, PSA 82.1, QED 0.49
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: JNOPCQSOHNYICW-OKILXGFUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Caliper Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4. The assay plates were placed on a Caliper Life Science Lab Chip 3000 (LC3000) instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 0.168 nM (pChEMBL 9.779999732971191)
Descriptors: MW 356.45, ALogP 2.65, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1
InChIKey: GIODDBAYPWNJIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 357.42, ALogP 4.89, HBA 3, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc12
InChIKey: NHLHTGDNMWUOMW-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5R expressed in HEK293T cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.52, ALogP 2.68, HBA 8, HBD 2, PSA 103.17, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
InChIKey: JIWJVZHUIAJNOK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 321.34, ALogP 2.93, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: DDNCGNPWKAPRTO-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL2-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 573.55, ALogP 6.03, HBA 8, HBD 1, PSA 94.7, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccc(N(C)C)c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: UJZUDKOBJGPFMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant in human NCI-H1975 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 527.67, ALogP 5.17, HBA 7, HBD 3, PSA 88.76, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(NCc2csc3ccc(Br)cc23)cc1
InChIKey: WPCOIJFRGWCUHJ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 377.26, ALogP 4.39, HBA 4, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): Cc1cc(COc2nc(N)nc3ccn(Cc4ccccn4)c23)no1
InChIKey: FVKOYFLAKSGBBV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 10 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.36, ALogP 2.33, HBA 8, HBD 1, PSA 104.88, QED 0.6
Compound (SMILES): C#CCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: RETKEJUHMKGUFW-FFQJLOJNSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in HEK293 cells assessed as inhibition of glycine-induced current at -50mV holding potential by whole cell patch-clamp method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 401.47, ALogP 1.71, HBA 5, HBD 0, PSA 54.37, QED 0.33
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with anti-CD79b for 3 hrs by immunostaining analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIKey: VQKRYESCJYNAOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in F1pIn CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 408.46, ALogP 2.06, HBA 6, HBD 1, PSA 82.02, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=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: FEFWDDKHEOVPCG-VOOUCTBASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1569.82
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCOc2ccc3ccc(=O)oc3c2)cc1
InChIKey: XPVSTWDEGVQKPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 393.48, ALogP 4.29, HBA 4, HBD 1, PSA 68.54, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3cccnc23)cc1
InChIKey: BPDQUKCPNSRTTR-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to 991 residues) expressed in insect cells using Boc-K(TFA)-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccnc(F)c4)cc23)CC[C@]1(C)N
InChIKey: RRBRODSAIBXSRR-IERDGZPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by flux-based assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 396.47, ALogP 2.95, HBA 6, HBD 3, PSA 111.33, QED 0.59
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCN(C(=O)C(C)(C)C)C(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: XPKONFJMLMUKJB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.67, ALogP 2.6, HBA 7, HBD 2, PSA 129.14, QED 0.42
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)F)cc2)n1
InChIKey: KLPJBSUBJNVPFZ-YGRLFVJLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cell membranes
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.35, ALogP 2.43, HBA 7, HBD 2, PSA 115.19, QED 0.8
Compound (SMILES): O=C(c1cccc(F)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: GNTAXZMHSFRNIX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.32, ALogP 3.21, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: LDDKAYGLGQWILO-INIZCTEOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminopropionyl)-AR-OH as substrate after 2 to 4 hrs by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 369.34, ALogP 1.74, HBA 3, HBD 3, PSA 87.3, QED 0.67
Compound (SMILES): CN(C)Cc1ccc2ccc(Cl)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: HODOOWOVFQSXBB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat T cells assessed as reduction in anti-CD3/CD28 antibody-induced T-cell activation by measuring decrease in IL-2 secretion after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 429.91, ALogP 4.6, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: XZYFGXZTMWAXRL-QKVZEHDSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in high doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 15 mins by HTRF method
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1743.06
Compound (SMILES): Cc1cc2c(cc1C)-c1occ(C)c1C(=O)C2=O
InChIKey: VCBCAXHKNPCVCB-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Substrate activity at NQO1 in human H522 cells assessed as NQO1-mediated two-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 240.26, ALogP 3.25, HBA 3, HBD 0, PSA 47.28, QED 0.66
Compound (SMILES): c1ccc(-c2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncn2)cc1
InChIKey: WVNOFRZQUMORMI-IBGZPJMESA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: Q04844
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 2.41, HBA 6, HBD 1, PSA 62.64, QED 0.91
Compound (SMILES): CCCN(CCCCOc1ccc2ccnn2c1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: JQXMVFBXXAKVDC-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai1 after 10 mins by BRET assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2N1
InChIKey: RWMHVMBWEZTTSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 476.58, ALogP 3.49, HBA 6, HBD 3, PSA 97.9, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(O)c3c2OCC(=O)N3)CC1
InChIKey: MZFAZCYLMYZDDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes1
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.3, ALogP 0.47, HBA 5, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2O
InChIKey: FPVHORFNDSKMPV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 424.57, ALogP 2.96, HBA 7, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: JIEFHNBYMOMHOJ-IBESPKCESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Displacement of [3H]strychnine from recombinant human glycine receptor alpha 1 expressed in HEK293 cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 377.44, ALogP 1.7, HBA 5, HBD 0, PSA 54.37, QED 0.55
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3Cl)CC2)nc2ccsc12
InChIKey: SEILGWCXQYFGGK-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 530.1, ALogP 7.37, HBA 7, HBD 1, PSA 74.07, QED 0.25
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccc(Cl)cc5F)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OQGPQUZUXZJICZ-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at recombinant human adenosine A3 receptor expressed in CHO cell membranes assessed as reversal of NECA-mediated inhibition of adenylyl cyclase activity after 10 mins by [alpha-32P]ATP assay
Measurement: EC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 475.87, ALogP 1.23, HBA 12, HBD 3, PSA 148.92, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NVDGFOWDLBIVFD-ASDGIDEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of [125I]-NDP-MSH from mouse MC4R expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 791.7, ALogP -0.95, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: IFPHRQQBRZZIOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to human PI3Kbeta (P118 to S1070 residues) expressed in mammalian expression system by Kinomescan assay
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 412.38, ALogP 0.6, HBA 10, HBD 1, PSA 115.41, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1
InChIKey: WEQRXDXDFLBIDK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 400.44, ALogP 4.06, HBA 6, HBD 3, PSA 100.42, QED 0.47
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2nnn(CC(F)F)n2)CC1
InChIKey: YDJMKEIHCDSIFC-PPJWLVRDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in HEK293 cells assessed as reduction in norepinephrine reuptake
Measurement: EC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 525.6, ALogP 2.29, HBA 8, HBD 2, PSA 99.41, QED 0.44
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)C2)n1
InChIKey: GGRVRRFOVWKWMD-HDICACEKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/CyclinT1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 447.93, ALogP 3.93, HBA 7, HBD 2, PSA 97.62, QED 0.46
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: UDNJJABYGHGSGZ-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of recombinant human PDK3 in presence of E1 protein and PDC core E2/E3BP incubated for 10 mins by titration assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 503.58, ALogP 0.41, HBA 8, HBD 5, PSA 179.29, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1
InChIKey: GIODDBAYPWNJIQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.42, ALogP 4.89, HBA 3, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc12
InChIKey: NHLHTGDNMWUOMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes1
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 461.52, ALogP 2.68, HBA 8, HBD 2, PSA 103.17, QED 0.31
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: DDNCGNPWKAPRTO-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Binding affinity to recombinant human IL-15 assessed as dissociation constant by SPR analysis
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 573.55, ALogP 6.03, HBA 8, HBD 1, PSA 94.7, QED 0.16
Compound (SMILES): O=C(NO)c1ccc(NCc2csc3ccc(Br)cc23)cc1
InChIKey: WPCOIJFRGWCUHJ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 377.26, ALogP 4.39, HBA 4, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): Cc1cc(COc2nc(N)nc3ccn(Cc4ccccn4)c23)no1
InChIKey: FVKOYFLAKSGBBV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.36, ALogP 2.33, HBA 8, HBD 1, PSA 104.88, QED 0.6
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of human BLK
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIKey: VQKRYESCJYNAOI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]NMS from human mAChR1 receptor expressed in F1pIn CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 4259 nM (pChEMBL 5.369999885559082)
Descriptors: MW 408.46, ALogP 2.06, HBA 6, HBD 1, PSA 82.02, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=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: FEFWDDKHEOVPCG-VOOUCTBASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1569.82
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3cccnc23)cc1
InChIKey: BPDQUKCPNSRTTR-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC5 (656 to 1122 residues) expressed in insect cells using Boc-K(Ac)-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 3112 nM (pChEMBL 5.510000228881836)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCN(C(=O)C(C)(C)C)C(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: XPKONFJMLMUKJB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in NHEK assessed as reduction in LPS/TPA-stimulated TNFalpha production preincubated for 1 hr followed by LPS/TPA stimulation for 24 hrs by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 544.67, ALogP 2.6, HBA 7, HBD 2, PSA 129.14, QED 0.42
Compound (SMILES): O=C(c1cccc(F)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: GNTAXZMHSFRNIX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.32, ALogP 3.21, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: LDDKAYGLGQWILO-INIZCTEOSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminopropionyl)-AR-OH as substrate after 2 to 4 hrs by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 369.34, ALogP 1.74, HBA 3, HBD 3, PSA 87.3, QED 0.67