lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1
InChIKey: URMVOKDLKXGQJM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 2019.7 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.46, ALogP 2.95, HBA 7, HBD 1, PSA 95.58, QED 0.64
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCN(C)C/C=C/C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UWROBACMIRCHNR-KXRJWDNWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as recruitment of PDZ-RhoGEF Galpha12 to cell membrane by BRET-based G protein dissociation assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1504.8
Compound (SMILES): c1ccc([C@H]2CN(c3cc(O[C@H]4C[C@@H](n5cccn5)C4)ncn3)CCO2)cc1
InChIKey: JXGFJBHPOCYADP-CEXWTWQISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.45, ALogP 3.03, HBA 7, HBD 0, PSA 65.3, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: KHHJNWWJDYSSRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 226.21, ALogP -0.53, HBA 4, HBD 2, PSA 106.33, QED 0.63
Compound (SMILES): O=P(O)(O)Oc1cc(OP(=O)(O)O)cc(-c2c(OP(=O)(O)O)cc(OP(=O)(O)O)cc2OP(=O)(O)O)c1
InChIKey: ZCSNVIKBMFGCLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of human SHIP2 catalytic domain (419 to 832 residues) phosphatase activity assessed as inhibition of Ins(1,3,4,5)P4 production using Ins(1,3,4,5)P4 as substrate incubated for 20 mins measured using microplate reader
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 634.1, ALogP 0.71, HBA 10, HBD 10, PSA 333.8, QED 0.15
Compound (SMILES): CN1CCC(N(CC(=O)O)c2ccc3cnc(Nc4ccc(-n5ccc(CO)n5)cc4F)cc3n2)CC1
InChIKey: SZQYBGGKUBNKSZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 505.55, ALogP 3.18, HBA 9, HBD 3, PSA 119.64, QED 0.33
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2ccc(F)c(Cl)c2)CN1CCCc1noc2cc(F)ccc12
InChIKey: WPHJGSMNRMHHKG-ZFWWWQNUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor transfected in CHO-K1 cells measured after 120 mins by scintillation counting method
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.94, ALogP 4.13, HBA 5, HBD 1, PSA 75.44, QED 0.56
Compound (SMILES): CNc1ccc2ccc(CCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: ONFDWLQROYYDPM-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 475.56, ALogP 4.17, HBA 9, HBD 2, PSA 112.36, QED 0.37
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](Cc4ccc(Cl)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: MSTFIXVIFCWJSW-SMJDGYGBSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -85 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 = 11110 nM (pChEMBL 4.949999809265137)
Descriptors: MW 3657.69
Compound (SMILES): Cn1c(NCc2ccccc2F)c(C#N)c2c(N)ncnc21
InChIKey: BJAJDULYKUREBF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 6055 nM (pChEMBL 5.21999979019165)
Descriptors: MW 296.31, ALogP 2.17, HBA 6, HBD 2, PSA 92.55, QED 0.77
Compound (SMILES): CCCN1CCN(C2(CN(C(=O)CC)c3cccc(C(F)(F)F)n3)CCOCC2)CC1
InChIKey: NWJSAJQGUZTVMZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 442.53, ALogP 3.42, HBA 5, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): CCCOc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: BYUFXFGEEHUSRS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.39, ALogP 3.87, HBA 6, HBD 1, PSA 108.21, QED 0.72
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: LSVAGRSGVQDPQQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human HDAC6 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.42, ALogP 3.15, HBA 5, HBD 2, PSA 99.6, QED 0.18
Compound (SMILES): COc1ccc(OC)c(-c2nc(SCC(=O)c3ccccc3)nc(Nc3cccc(S(N)(=O)=O)c3)c2C#N)c1
InChIKey: ARCWTHGUJWBEQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5051 nM (pChEMBL 5.300000190734863)
Descriptors: MW 561.65, ALogP 4.4, HBA 10, HBD 2, PSA 157.29, QED 0.16
Compound (SMILES): CC(C)(C)C(=O)OCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: ONYHKYPUKBSXMH-IBUACTADSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in digitonin treated human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 776.54, ALogP 1.89, HBA 21, HBD 3, PSA 284.52, QED 0.15
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(OC)ccc3o2)cc1
InChIKey: SYPKKUUHHMPTPA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 381.43, ALogP 3.02, HBA 5, HBD 3, PSA 92.6, QED 0.41
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(O)c3)nn2)[C@H]1O
InChIKey: SJSZPSCSTHCRHG-XBSVYHDWSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Inhibition in human Gal-1
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 650.64, ALogP 1.69, HBA 14, HBD 4, PSA 170.03, QED 0.2
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: NJAVDBDBSBBDKS-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 560.62, ALogP 6.13, HBA 8, HBD 4, PSA 135.09, QED 0.2
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5cc[nH]n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: GPZIVZOMXUPDAH-CXEBNRJLSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.5, ALogP 2.67, HBA 10, HBD 4, PSA 149.02, QED 0.28
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cn[nH]c1
InChIKey: FQEJOSANSSCJTB-RMTHQLOBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor in presence of SNC80 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(CN4CCOCC4)c3)ncc2C2CC2)cc1
InChIKey: PUFFLYGGNSKHRQ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Displacement of tracer K9 from NLuc fused MARK3 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.62, ALogP 3.19, HBA 8, HBD 3, PSA 122.47, QED 0.41
Compound (SMILES): Clc1cccc(-c2c[nH]c3nccc(N4CCOCC4)c23)c1
InChIKey: QMQJFRBEIOAQNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 313.79, ALogP 3.72, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): CC(C)(C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: QMYJFAKBJFCKDD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 466.93, ALogP 3.9, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: HQHLUAYJYWIIGD-RDUUJDEOSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -85 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 = 2609 nM (pChEMBL 5.579999923706055)
Descriptors: MW 3740.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(F)cc1)C(=O)OC
InChIKey: XAXBNJJTIITAMV-HSSPRWGWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 21050 nM (pChEMBL 4.679999828338623)
Descriptors: MW 293.34, ALogP 2.54, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: WCTKAYDPLPHEHG-AWEZNQCLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 389.48, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): CC(C)OC(=O)OCO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(OCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: UGMNVCIBNWXGKF-CLRGXQBTSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in digitonin treated human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 894.63, ALogP 3.41, HBA 26, HBD 2, PSA 318.28, QED 0.13
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c2nc(-c3ccco3)nn12
InChIKey: GDORGFVYOGNYSG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 531.58, ALogP 3.34, HBA 11, HBD 4, PSA 178.49, QED 0.11
Compound (SMILES): C=CC(=O)N1CCC(Cn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: LBTXEAWETVRHIF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 422.49, ALogP 2.52, HBA 8, HBD 1, PSA 108.39, QED 0.61
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: ISMPQYNARQTPQQ-ULMSCDGUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wildtype APP assessed as reduction in amyloid beta 42 level incubated for 18 hrs by sandwich AlphaLISA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 424.45, ALogP 3.78, HBA 6, HBD 2, PSA 89.6, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-YBVMPXGUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in human INF-beta production incubated for 5 hrs by mesoscale assay
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c1cn(C)c(=O)c2[nH]c3ccccc3c12
InChIKey: KQLAFYWGFSATOQ-BGWNEDDSSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate by TR-FRET artifact assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.53, ALogP 3.28, HBA 4, HBD 2, PSA 87.2, QED 0.49
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: QQUIELKEKZKGMG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Tosyl-Gly-ProLys(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.53, ALogP 2.54, HBA 5, HBD 4, PSA 110.77, QED 0.22
Compound (SMILES): COCCN1CC[C@@H](NC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIKey: USXARGYHIWJRJZ-XMMPIXPASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: BTK-POLYGAT-LS ASSAY: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 μL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, 1 pL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 pL of a 50 mM EDTA solution. Aliquots (5 uL) of the kinase reaction are transferred to a low volume white 384 well plate (Corning 3674), and 5 pL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 544.66, ALogP 3.29, HBA 11, HBD 2, PSA 127.91, QED 0.34
Compound (SMILES): Cn1c(-c2cccc(F)c2F)c(C#N)c2c(N)ncnc21
InChIKey: BGLHMMMVKDNVCA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 285.26, ALogP 2.37, HBA 5, HBD 1, PSA 80.52, QED 0.74
Compound (SMILES): Cc1nc(C(=O)Nc2ccc(F)c([C@]3(C)Cn4nc(C#N)cc4C(N)=N3)c2)co1
InChIKey: VDXFKYHWRXWVOF-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 393.38, ALogP 2.08, HBA 8, HBD 2, PSA 135.12, QED 0.7
Compound (SMILES): CN(C)CCC(C(=O)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: NCNQTLANEBMAPM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 567.61, ALogP 5.95, HBA 4, HBD 1, PSA 38.82, QED 0.27
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: JSAMTSGAURNPRG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using cyano(6-methoxynaphthalen-2-yl)methyl((3-phenyloxiran-2-yl)methyl)carbonate as a substrate assessed as reduction in 6-methoxynaphthaldehyde formation by fluorescence microplate reader assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 572.54, ALogP 6.82, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): C/C(N)=N\C(=N\S(=O)(=O)N1CCCCC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YYCNIKZOPYKSRX-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1R expressed in CHO-K1 cell membranes assessed as stimulation of [35S]-GTPgammaS binding by liquid scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.03, ALogP 3.61, HBA 3, HBD 1, PSA 103.72, QED 0.53
Compound (SMILES): CCCCCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: NELPEUCFJDAMAF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha-LBD expressed in African green monkey COS-1 cells assessed as dissociated constant incubated for 2 hrs by tryptophan fluorescence quenching assay
Measurement: Kd = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 516.6, ALogP 8.05, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)C2(CCCC2)CN3)c1F
InChIKey: HPLDWJVEVHEYKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for 60 mins measured after 1 hr by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 388.87, ALogP 4.06, HBA 4, HBD 2, PSA 71.25, QED 0.76
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(F)c(F)c1
InChIKey: KRJIVVRGSAPJAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor transfected in CHO-K1 cells measured after 120 mins by scintillation counting method
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 438.47, ALogP 3.97, HBA 5, HBD 0, PSA 63.41, QED 0.52
Compound (SMILES): O=C(CCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: VGUURLUFIOIIBI-SFHVURJKSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as fluorogenic substrate measured after 1 hr by flourescence plate reader method
Measurement: IC50 = 108.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 431.51, ALogP 2.94, HBA 6, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCN(C4CC4)CC3)c12
InChIKey: YJCUOPUYDCNYOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 557.05, ALogP 4.93, HBA 7, HBD 2, PSA 113.1, QED 0.33
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1
InChIKey: JXQACBKQPQKDBW-NRFANRHFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild-type amyloid precursor protein hAPP695 incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.4, ALogP 2.78, HBA 8, HBD 2, PSA 131.21, QED 0.61
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1Cl)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: PCGXWBCXAWPIRK-OAHLLOKOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 455.95, ALogP 2.64, HBA 8, HBD 3, PSA 95.82, QED 0.54
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OC(F)F)cc13
InChIKey: HXOIJVCEWHZPBJ-HFTRVMKXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Citalopram from sigma-2 receptor (unknown origin) expressed in HEK cell membrane incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki = 1281 nM (pChEMBL 5.889999866485596)
Descriptors: MW 307.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C[C@H](Sc1nnc[nH]1)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIKey: DVQNJNLCWWZWAS-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 375.46, ALogP 4.46, HBA 5, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): N#Cc1cccc(CCNC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: WWBUXPKVGGPSAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal tagged human CB1 receptor transfected with HEK293 cells assessed as forskolin-stimulated cAMP level in presence of CP55940 by BRET assay
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 299.76, ALogP 3.58, HBA 2, HBD 2, PSA 64.92, QED 0.91
Compound (SMILES): CCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: QYZBESMYSKJSRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-mediated cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 303.83, ALogP 4.56, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)n2)c1
InChIKey: JCBNIWXCRICZMB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 538.63, ALogP 4.45, HBA 9, HBD 2, PSA 110.51, QED 0.25
Compound (SMILES): NOCCOCCOCCOCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: WBUJXSQNOORSEW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by TR-FRET based Adapta assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 582.61, ALogP 0.72, HBA 14, HBD 2, PSA 155.37, QED 0.16
Compound (SMILES): Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1
InChIKey: LISBHANFFRGXOI-HKBQPEDESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 >= 24300 nM (pChEMBL 4.613999843597412)
Descriptors: MW 562.73, ALogP 7.69, HBA 5, HBD 1, PSA 71.89, QED 0.29
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIKey: KRAOGCWKHIYGHD-DYLGSBMWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 29745 nM (pChEMBL 4.53000020980835)
Descriptors: MW 344.24, ALogP 3.71, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): C=CCCN(C)CCN(C)c1cc(OC)c(Nc2nccc(Nc3cn(C)c4ccccc34)n2)cc1NC(=O)C=C
InChIKey: QZGGDCZHEKHFRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 42.72 nM (pChEMBL 7.369999885559082)
Descriptors: MW 554.7, ALogP 5.53, HBA 9, HBD 3, PSA 99.58, QED 0.14
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)ccn2)c1
InChIKey: ZEOGOOGZVLEECC-NSHDSACASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 407.42, ALogP 4.33, HBA 6, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KYQGKUVAYFDDCW-YFDVULCBSA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of human NatD using H4-8 peptide substrate at Km value and AcCoA by Morrison's quadratic equation analysis
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1310.14
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2\c3ccccc3C(C)(C)N2CCCCCC(=O)NCCCCCCCCNC(=O)/N=C(\N)NCCCc2nnc(N)s2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JEFDFDSWFJMYGX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human H2R expressed in HEK293T-qs5-HA cells by flow cytometry analysis
Measurement: Kd = 111.94 nM (pChEMBL 6.949999809265137)
Descriptors: MW 957.32, ALogP 7.79, HBA 10, HBD 5, PSA 223.86, QED 0.01
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PAAGVINOSUIAQC-ZVSWXMMXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor in presence of SNC80 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cnc2ccccc2c1
InChIKey: FPAMWJFOROLHQH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.39, ALogP 2.86, HBA 8, HBD 2, PSA 124.75, QED 0.49
Compound (SMILES): C[C@@H](NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1)C(N)=O
InChIKey: WZDLLWUKMJOVAK-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 575.63, ALogP 1.46, HBA 10, HBD 4, PSA 176.93, QED 0.31
Compound (SMILES): CCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: JRNQRHXJBOOOOV-DGMCESFYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.41, ALogP -2.09, HBA 8, HBD 5, PSA 168.41, QED 0.37
Compound (SMILES): O=C(CCCCCCCNc1nn2c(=O)c3cc(Cl)ccc3nc2c2ccccc12)NO
InChIKey: LHCUTIKFUCAXGG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.93, ALogP 4.31, HBA 7, HBD 3, PSA 108.62, QED 0.11
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)CF)C(N)=O)[C@@H](C)O
InChIKey: SOZMHIJABUOUSN-ORMVGFHCSA-N
Target: Protein-arginine deiminase type-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULW8
Assay: Inhibition of PAD3 (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 448.45, ALogP -2.88, HBA 7, HBD 8, PSA 223.8, QED 0.08
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: DWPHZSYOQPNGSS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 307.35, ALogP 4.24, HBA 3, HBD 1, PSA 53.68, QED 0.79
Compound (SMILES): CCOc1cccc(-c2ccc3c(-c4cccc(CO)c4)n[nH]c3c2)c1
InChIKey: SOEWZIDGOWEXBZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type FGFR3 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 4.79, HBA 3, HBD 2, PSA 58.14, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2ncc(C(=O)NCCCCCCC(=O)NO)s2)cc1
InChIKey: ZVGSGHLOZJHCBV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 462.57, ALogP 4.34, HBA 7, HBD 4, PSA 129.65, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: RUYOZHRADYVDAT-NCXCDEAASA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of SARS-COV2 S-RBD binding to human ACE2 by ITC assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1993.04
Compound (SMILES): C=CCC(=O)N(C)CCN(C)c1cc(OC)c(Nc2nccc(Nc3cn(C)c4ccccc34)n2)cc1NC(=O)C=C
InChIKey: LCGNZIPCOFTVLE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.68, ALogP 5.06, HBA 9, HBD 3, PSA 116.65, QED 0.15
Compound (SMILES): Cc1ccc(-c2cc(/C=C/c3ccc(C(=O)NO)cc3)ccn2)c(F)c1
InChIKey: AYKITWJAPVHRAX-ONEGZZNKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.38, ALogP 4.49, HBA 3, HBD 2, PSA 62.22, QED 0.54
Compound (SMILES): O=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1CCCCC1
InChIKey: VOUQAHAFVBDVGU-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of N-terminal FLAG/His6-tagged human biotinidase expressed in COS cells using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 324.39, ALogP 1.99, HBA 6, HBD 1, PSA 83.9, QED 0.93
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C1CC1
InChIKey: YUEONCDQDNXPAO-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.48, ALogP 5.71, HBA 3, HBD 1, PSA 48.14, QED 0.64
Compound (SMILES): Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KYOPCGIPHGGWMV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A-Nanoluc (unknown origin) expressed in HEK293 cells measured after 2 hrs by NanoBRET assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 366.38, ALogP 3.8, HBA 5, HBD 3, PSA 92.51, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3c(Nc4ccccc4C)c(=O)c3=O)CC2c2ccccc2)cc1OC
InChIKey: RHMFTHKEJBIEAH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced inward current at -60 mV preincubated for 30 mins followed by ATP addition by whole cell patch clamp assay
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 526.59, ALogP 4.45, HBA 7, HBD 2, PSA 100.21, QED 0.34
Compound (SMILES): N#Cc1c(SCc2ncc[nH]2)nc(N)nc1-c1ccccc1
InChIKey: VNVKLVVDRZDUDB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membranes measured after 3 hrs by radioligand binding assay
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 308.37, ALogP 2.61, HBA 6, HBD 2, PSA 104.27, QED 0.57
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl
InChIKey: IYVPCEGVEMBBCZ-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 incubated for 15 to 45 mins in presence of NADPH
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 392.47, ALogP 5.51, HBA 6, HBD 2, PSA 86.52, QED 0.47
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCOc1cccc(Cl)n1
InChIKey: HKCITBQBYLZFBK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 395.85, ALogP 3.09, HBA 8, HBD 2, PSA 117.76, QED 0.5
Compound (SMILES): O=C(NC12CC3CC(F)(CC(C1)c1ccccc13)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: QBDCJZQWPLMRSY-ZDQKIBCQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 492.59, ALogP 5.68, HBA 3, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): Cl.O=C(CCc1cccs1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: TWVYEYVFQIXGKT-CHKFEDFBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 480.63, ALogP 3.14, HBA 6, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): O=C(CCCCCCNc1nn2c(=O)c3cc(F)ccc3nc2c2ccccc12)NO
InChIKey: NOPRTJIQQRZXCZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.45, ALogP 3.4, HBA 7, HBD 3, PSA 108.62, QED 0.13
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: CZWJLLBPWLUINU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.44, ALogP 3.47, HBA 7, HBD 1, PSA 108.42, QED 0.43
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(N)nc1SCc1ncc[nH]1
InChIKey: RDIJWMVTYZIEQU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membranes measured after 3 hrs by radioligand binding assay
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 307.38, ALogP 3.22, HBA 5, HBD 2, PSA 91.38, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccn(C)n3)n2)c(OC)cc1N(C)CCN(C)C(=O)OC
InChIKey: PCOWIWPGWAPOBJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 4934 nM (pChEMBL 5.309999942779541)
Descriptors: MW 509.57, ALogP 2.96, HBA 11, HBD 3, PSA 138.77, QED 0.33
Compound (SMILES): Cl.Cn1cc(CN2CC3(CCN(c4ncc(C(=O)NO)cn4)C3)C2)c2ccc(C#N)cc21
InChIKey: NPDHHPIUUWFZPB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human C-terminal His tagged HDAC3 (1 to 428 residues) expressed in baculovirus-infected Sf9 cells using Ac-peptide as substrate incubated for 4 hrs
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 417.47, ALogP 1.67, HBA 8, HBD 2, PSA 110.31, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: LMPBRGUYJGJYOI-QPMBAPTHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING QA mutant expressed in digitonin treated HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 662.4, ALogP 0.32, HBA 18, HBD 4, PSA 269.22, QED 0.21
Compound (SMILES): CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCC(F)(F)CC1
InChIKey: OSKSLFQSLKWAIH-SQHAQQRYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of alpha 2C adrenergic receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.68, ALogP 5.16, HBA 5, HBD 1, PSA 44.29, QED 0.49
Compound (SMILES): CC(=O)N1C=Cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1
InChIKey: FWUPOBWZOCAFFY-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Displacement of 3H-RL338 from human GPR6 expressed in T-REx-CHO-GPR6 cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.5, ALogP 3.96, HBA 6, HBD 1, PSA 70.59, QED 0.75
Compound (SMILES): Cc1c(Nc2nc3c(s2)CCCC3O)cc(Cl)cc1OC1CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)CC1
InChIKey: AFZMZLHHVUIZBS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human APC-labeled RORgammat LBD (262 to 518 residues) transfected in Escherichia coli BL21 (DE3) assessed as biotinylated SRC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 586, ALogP 6.72, HBA 6, HBD 2, PSA 74.69, QED 0.37
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NCCCCCCC(=O)NO)s2)c(OC)c1
InChIKey: KPMUSOQFDJSLDU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 10440 nM (pChEMBL 4.980000019073486)
Descriptors: MW 407.49, ALogP 3.01, HBA 7, HBD 3, PSA 109.78, QED 0.3
Compound (SMILES): CCC(=O)N(CC1(N2CCN(C(CO)c3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: JCFNHEKNLJEKFH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 520.6, ALogP 3.74, HBA 6, HBD 1, PSA 69.14, QED 0.57
Compound (SMILES): Cl.NC1=N[C@@]2(c3cccs3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIKey: WWZSBINBHKTCQF-HDWCWOBCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Amyloid-beta level incubated for 24 hrs by sandwich ELISA assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 335.43, ALogP 2.07, HBA 7, HBD 1, PSA 67.4, QED 0.91
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(F)ccc3o2)cc1
InChIKey: FYTPLJCHGCIWHT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 369.4, ALogP 3.15, HBA 4, HBD 3, PSA 83.37, QED 0.44
Compound (SMILES): OCCCNc1ncnc2[nH]cc(-c3cccc(Cl)c3)c12
InChIKey: NMUOPBMRTBMZGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Displacement of K5 tracer from full length C-terminal NanoLuc fused human STK3 expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 302.77, ALogP 3.07, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cnc[nH]1
InChIKey: SPUWCPMVVGFCLA-WNKABWIMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor in presence of SNC80 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): Nc1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(n1)-c1ccc(OCCCN3CCCCC3)cc1C2=O
InChIKey: NCHOEXFBJYYHOD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 555.72, ALogP 5.45, HBA 8, HBD 1, PSA 93.81, QED 0.24