lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: RZOXXDXYHULMOO-AKSVVZABSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1842.16
Compound (SMILES): COc1ccc2nc3c4c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C/CCCCC[C@H](NC(=O)O[C@@H]5CCC[C@H]5CCCCC3)C(=O)N2C1)O4
InChIKey: KQSGUUWGOHGMQH-OPNWCCTFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 < 0.01 nM (pChEMBL 11)
Descriptors: MW 846.06, ALogP 5.68, HBA 10, HBD 3, PSA 182.33, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(N)=O)C(C)C
InChIKey: ULDLMQKYMFZNFV-ZZAWWFASSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 5068.66
Compound (SMILES): O=S(=O)(c1ccc(CNc2ccc3cccn3c2)cc1)c1cc(F)cc(F)c1
InChIKey: RSFIMLHOVFSCHW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.43, ALogP 4.66, HBA 4, HBD 1, PSA 50.58, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2ccncc2)cc1
InChIKey: YFDAKGROJBJXLZ-ZUVMSYQZSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 265.31, ALogP 3.54, HBA 3, HBD 0, PSA 39.19, QED 0.47
Compound (SMILES): Cn1cnc(Cn2cc(C(F)(F)F)cc(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c2=O)c1
InChIKey: CVXMOXQAGXYMOM-ONEIWYMKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.51, ALogP 4.16, HBA 7, HBD 0, PSA 70.53, QED 0.43
Compound (SMILES): COc1ccc2cc([C@@H](C)c3sc(N)nc3C(=O)O)ccc2c1
InChIKey: KGHBWRDKJZSNOY-SECBINFHSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 26890 nM (pChEMBL 4.570000171661377)
Descriptors: MW 328.39, ALogP 3.74, HBA 5, HBD 2, PSA 85.44, QED 0.76
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(N)=O)cc1
InChIKey: GIXDBPQPDQOTGR-QXTIUPHPSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 826.25, ALogP 2.38, HBA 9, HBD 7, PSA 255.85, QED 0.1
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1)N(C)C
InChIKey: MIRMVUVCTGYBSK-QFIPXVFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 118.56 nM (pChEMBL 6.929999828338623)
Descriptors: MW 488.68, ALogP 6.5, HBA 5, HBD 2, PSA 66.49, QED 0.3
Compound (SMILES): O=CN(O)C[C@H](O)[C@H](O)[C@H](O)CC(F)(F)P(=O)([O-])O.[Na+]
InChIKey: KNPOEMLWZQSIBT-KJESCUSBSA-M
Target: Phosphoheptose isomerase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q93UJ2
Assay: Inhibition of Burkholderia pseudomallei K96243 GMHA expressed in Escherichia coli BL21 (DE3) cells using sedoheptulose-7-phosphate as substrate preincubated for 30 mins followed by substrate and ATP addition measured after 30 mins by luminescence based analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 309.16, ALogP -1.92, HBA 6, HBD 6, PSA 158.76, QED 0.13
Compound (SMILES): O=C(NO)C1CCN(C[C@@H](O)COC(Cn2c3ccccc3c3ccccc32)Cn2c3ccccc3c3ccccc32)CC1
InChIKey: OCVYWWSLZGQEHY-AREMUKBSSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin)
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 590.72, ALogP 5.57, HBA 7, HBD 3, PSA 91.89, QED 0.14
Compound (SMILES): CCCCn1cc(C(=O)N[C@@H](C)c2cccc(F)c2)c2cc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)ccc21
InChIKey: METYSAZOGNFXRX-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 537.64, ALogP 6.96, HBA 4, HBD 3, PSA 91.81, QED 0.19
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)/C=C/C(=O)c4ccc(OC)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: ZTYZCKAGADFMPY-HZNFXRPHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 436.5, ALogP 4.21, HBA 6, HBD 0, PSA 78.9, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)nn1C)C2
InChIKey: CXJUWZFFMLKVEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 428.47, ALogP 1.91, HBA 7, HBD 2, PSA 125.54, QED 0.5
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1)c1cccc(C(F)(F)F)c1
InChIKey: OALUDTWOFNJDSM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.44, ALogP 5.97, HBA 4, HBD 4, PSA 98.49, QED 0.26
Compound (SMILES): CNCC(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: UMEJUXKTTTZDNQ-GZMMTYOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 287.12
Compound (SMILES): COC(=O)c1ccc(-c2cn(Cc3cc(Cl)ccc3O)nn2)cc1
InChIKey: UISGLIAQOJYMTG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 343.77, ALogP 3.14, HBA 6, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): CC1(C)CN(Cc2ccccc2)c2ccccc2C1N1C=NCC1CO
InChIKey: MYWRKPPOZJVCMS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 349.48, ALogP 3.48, HBA 4, HBD 1, PSA 39.07, QED 0.92
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1)c1cccc(F)c1
InChIKey: XAOHBYDCCAGOSL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 412.43, ALogP 5.09, HBA 4, HBD 4, PSA 98.49, QED 0.32
Compound (SMILES): CCNS(=O)(=O)N1CC(C(=O)Nc2ccc(C)nc2OC(F)F)(c2ccccc2C(C)C)C1
InChIKey: VAFVSVMCZFFOGF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 482.55, ALogP 3.16, HBA 5, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): CS(=O)(=O)NCCS(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: KSALWSVJUUXIJK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.44, ALogP 0.41, HBA 8, HBD 2, PSA 141.91, QED 0.7
Compound (SMILES): CCOc1cc(CN2CC(COc3ccc(C(=O)O)cc3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: SFEUXWBPQXEHLO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 479.55, ALogP 5.5, HBA 5, HBD 1, PSA 68.23, QED 0.39
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C#N)cc2)c1
InChIKey: NGEMJPMQIHOZOC-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.49, ALogP 4.36, HBA 4, HBD 2, PSA 88.14, QED 0.62
Compound (SMILES): CCOc1cccc2c1OC(C)(C)C(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](CC1CCCCC1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: JJQSPCCIOQRBKC-FOKIKUJMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 781.01, ALogP 6.87, HBA 7, HBD 4, PSA 144.09, QED 0.22
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cn2)[C@H]2CCN(C)CC23CC3)cc1
InChIKey: HGGAPXYKOUETOQ-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor transfected in Jump-In GripTite HEK293 cell membrane measured after 3 hrs incubation by scintillation proximity assay (SPA)
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 454.59, ALogP 4.45, HBA 4, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)/C=C/c4ccccc4)C(=C)[C@@H]3C[C@H]12
InChIKey: GUJADEXWNPDFAH-QIUHBLRGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 378.47, ALogP 4.48, HBA 4, HBD 0, PSA 52.6, QED 0.44
Compound (SMILES): C[C@@H](Nc1ccnc2cnc(N3CCN(S(C)(=O)=O)CC3)cc12)c1cccc(C(F)F)c1F
InChIKey: RCRCRSRUXXJNEG-CQSZACIVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.53, ALogP 3.96, HBA 6, HBD 1, PSA 78.43, QED 0.58
Compound (SMILES): COCCOc1cncc(C#Cc2cc(C(=O)Nc3ccc4c(c3)C(F)(F)C[C@@H]4N3CCN(C)CC3)ccc2F)c1
InChIKey: WUEOPKLYMQIMHS-LJAQVGFWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 564.61, ALogP 4.68, HBA 6, HBD 1, PSA 66.93, QED 0.33
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2ccsc2)c1
InChIKey: OIRZOSFQGIJWJI-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 380.51, ALogP 4.55, HBA 4, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): O=C1NCCCCCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: ASXYWQMMQXPULN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding affinity to N-terminal full length human MST1 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.41, ALogP 2.81, HBA 6, HBD 4, PSA 107.62, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: KQSQASCVGNZIRJ-BYKHCDSLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 658.62
Compound (SMILES): O=C(CN1C(=O)CCc2cc(-c3ccc4nnc(C(F)(F)c5ccc6ncccc6c5)n4n3)ccc21)N1CCOCC1
InChIKey: LVLJEQRXXLABEN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 569.57, ALogP 3.62, HBA 8, HBD 0, PSA 105.82, QED 0.32
Compound (SMILES): Cc1nn(C(C)c2nn(-c3ccsc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: BJOWWOORJZZWAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 409.91, ALogP 4.38, HBA 8, HBD 1, PSA 87.44, QED 0.48
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PGGWPBIFGZUZOU-UYKIGKAESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 2173 nM (pChEMBL 5.659999847412109)
Descriptors: MW 762.91, ALogP -0.2, HBA 9, HBD 8, PSA 255.15, QED 0.15
Compound (SMILES): O=C(NCc1cn(CC(=O)N2CCCC2)c2ccc(F)cc12)Nc1ccc(F)cc1F
InChIKey: BPRWQRVBTHWMEX-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin)
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 430.43, ALogP 4, HBA 3, HBD 2, PSA 66.37, QED 0.64
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2cccnc2)c1
InChIKey: UMTNZKCWDOWYRR-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 1, PSA 75.19, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)c(F)c1
InChIKey: MDOZDKAJWGPIEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 626.9 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.36, ALogP 1.6, HBA 6, HBD 2, PSA 128.7, QED 0.63
Compound (SMILES): C[C@@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)c1ccccc1
InChIKey: LBYOFCUCYJBWCX-CISPMOHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 425.53, ALogP 1.48, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cccc(B(O)O)c3)nc2c1
InChIKey: YVZJXTIZODMEDV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.16
Compound (SMILES): C[C@H](O)CN1CCC(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GXRGIPXWUAHXNG-PLKGVSPESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 421.55, ALogP 4.29, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=c1n(Cc2ccccc2C(F)(F)F)c2ccccc2n1C1CCN(Cc2c(Cl)cccc2Cl)CC1
InChIKey: ILYKAMFZTUPMDX-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 534.41, ALogP 7.01, HBA 4, HBD 0, PSA 30.17, QED 0.28
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(/C=C/c2ccc(NC(=O)NCC3CCOCC3)cc2)cc1
InChIKey: IPCLVUWLOMUZMM-SNAWJCMRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 470.57, ALogP 4.98, HBA 4, HBD 3, PSA 92.35, QED 0.4
Compound (SMILES): CCN(CCCc1ccccc1)Cc1cccc(OCc2ccccc2)c1
InChIKey: MFQONDQHVMZZIT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 359.51, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.46
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(C4CCCCC4)nn3)CN2C1=O
InChIKey: ASZHCTOSSULQLD-XGMJYKOASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1240.48
Compound (SMILES): Cc1c(NC(=O)c2ccc(CN[C@@H]3CCC[C@H]3O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(CCO)CCO)cn2)c1C
InChIKey: HONMHDCGOCBHBI-FHPVIJFVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 >= 613 nM (pChEMBL 6.2129998207092285)
Descriptors: MW 652.8, ALogP 4.05, HBA 9, HBD 6, PSA 159.94, QED 0.12
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)N(CCC)CCC)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: DIDYBAAWRBNFSZ-UFDXLCEHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 391.51, ALogP 4, HBA 5, HBD 0, PSA 68.37, QED 0.3
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: MZFOEDJULWOZIV-XOJVSUSESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1091.28
Compound (SMILES): C=C/C=C/c1cccc(Oc2cccc(Cl)c2CNc2nc(N)n[nH]2)c1/C=C/C=C
InChIKey: BWDOJKWAUHDNFB-MPEOSAONSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of C-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.92, ALogP 5.84, HBA 5, HBD 3, PSA 88.85, QED 0.38
Compound (SMILES): C[C@H](NC(=O)C(NC(=O)c1ccc2ccccc2c1)C(=O)O)C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O
InChIKey: WBRLWCLSUNUKSS-GXOJGJIOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 470.44, ALogP 0.8, HBA 6, HBD 5, PSA 210.66, QED 0.14
Compound (SMILES): CCN1CCC(n2c(=O)n(C)c3cc(-c4cc(C(=O)NCc5c(C)cc(C)[nH]c5=O)c(C)c(N(CC)C5CCOCC5)c4)ccc32)CC1
InChIKey: ZRWYHXPWOFRERE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 654.86, ALogP 5.21, HBA 8, HBD 2, PSA 104.6, QED 0.26
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2ccc3c(c2)OCCCO3)CC1
InChIKey: ORONSIRJPCOPAB-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 318.37, ALogP 1.59, HBA 4, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): COC(=O)c1ccc(-c2cn(Cc3cc(Cl)ccc3OC)nn2)c(C)c1
InChIKey: IXAPNHIJMWFWPM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 371.82, ALogP 3.75, HBA 6, HBD 0, PSA 66.24, QED 0.64
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC2CCCCC2)C(=O)N1
InChIKey: WHXXWZBFXHOZRF-BIJRFUASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 712.85, ALogP -1.03, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCCOc1cc(=O)n(C)c2ccccc12
InChIKey: YITPPTKDGYBDQP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 623.8 nM (pChEMBL 6.210000038146973)
Descriptors: MW 400.86, ALogP 4, HBA 5, HBD 1, PSA 69.56, QED 0.61
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(F)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: UXRNXZHMBBPVRF-CMKODMSKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 574.64, ALogP 2.98, HBA 6, HBD 3, PSA 133.91, QED 0.36
Compound (SMILES): COc1cc2cc(c1)C(=O)N(C)CCCCNc1nc(ncc1Cl)N2
InChIKey: PEQIZOKDBDESMA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 361.83, ALogP 3.16, HBA 6, HBD 2, PSA 79.38, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc3nc4c(c(N)c3c2)CCCCC4)cc1.Cl
InChIKey: VKXCDQWZTQQNAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 71630 nM (pChEMBL 4.139999866485596)
Descriptors: MW 360.5, ALogP 6.18, HBA 3, HBD 1, PSA 48.14, QED 0.56
Compound (SMILES): COc1c(F)cc2cc1Nc1ncc(C(F)(F)F)c(n1)NCCCN(C)C2=O
InChIKey: MNLVNNVQZSYTDH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 399.35, ALogP 3.27, HBA 6, HBD 2, PSA 79.38, QED 0.72
Compound (SMILES): C[C@@]1(O)CC[C@]23O[C@@]2(C)CC[C@@H]2[C@H](OC(=O)[C@H]2CS(=O)(=O)c2c(Cl)cccc2Cl)[C@@H]13
InChIKey: UZKFXCLLQZGSMT-ZTNHXCFJSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to His-tagged human recombinant STAT3 assessed as dissociation constant by MST assay
Measurement: Kd = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 475.39, ALogP 3.41, HBA 6, HBD 1, PSA 93.2, QED 0.53
Compound (SMILES): CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)C3=CC[C@@H](C4=CC(=O)O[C@@H]4O)[C@]3(C)CC[C@@H]12
InChIKey: PILNSMVMGUDXPO-CRJPYGARSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as decrease in LPS/nigericin induced IL-1beta level preincubated with LPS for 4 hrs followed by compound addition for 1 hr in presence nigericin by ELISA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 440.54, ALogP 3.64, HBA 6, HBD 1, PSA 89.9, QED 0.49
Compound (SMILES): CCOc1cc(CN2CCC(COc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: IGYHDZNSRGPKAM-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 507.6, ALogP 6.28, HBA 5, HBD 1, PSA 68.23, QED 0.33
Compound (SMILES): CN(C)CCN(C)c1ccc2c(Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)n[nH]c2c1
InChIKey: AHCLTIGJRHHANB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 475.55, ALogP 5.05, HBA 5, HBD 3, PSA 75.87, QED 0.29
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)/C(=C/c4ccc(N(C)C)cc4)N=C3c3ccccc3)cc2)no1
InChIKey: NUOORTRJUJFXON-BWAHOGKJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 45 mins in presence of ATP by microplate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 527.61, ALogP 4.68, HBA 7, HBD 1, PSA 108.11, QED 0.35
Compound (SMILES): O=C(Nc1nc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)cc2s1)C1CC1
InChIKey: BKUSISBUNSQZJG-XCVCLJGOSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 539.46, ALogP 4.41, HBA 5, HBD 1, PSA 82.61, QED 0.49
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GKXQGZYENUVPTK-NTAIDBCBSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 7.62 nM (pChEMBL 8.119999885559082)
Descriptors: MW 640.91, ALogP 6.35, HBA 6, HBD 3, PSA 98.58, QED 0.34
Compound (SMILES): COc1ccc2cc1Nc1ncc(C(F)(F)F)c(n1)NCCCN(C)C2=O
InChIKey: BAZMNABWFUQBCZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 381.36, ALogP 3.14, HBA 6, HBD 2, PSA 79.38, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O
InChIKey: YBXZUZMMJWRMHW-HASMHHLCSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to recombinant His-tagged human TIM-3 expressed in HEK293 assessed as dissociation constant by SPR analysis
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1288.38
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCCc3ccccc3O)ccc(O)c2N1
InChIKey: XBLYIRRISCNUCW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.1288 nM (pChEMBL 9.890000343322754)
Descriptors: MW 358.39, ALogP 1.68, HBA 6, HBD 5, PSA 111.05, QED 0.38
Compound (SMILES): C[C@](O)(CN1CCN(c2ccc(C#N)cn2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: ODXYEXHPANCNTK-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 250.1 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.44, ALogP 2.36, HBA 7, HBD 2, PSA 116.28, QED 0.71
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2cn[nH]c2)c1
InChIKey: JUYVDDBFESPJLM-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 364.45, ALogP 3.21, HBA 4, HBD 3, PSA 93.03, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCOCC4)c3)n2)CC1
InChIKey: AZIPKRAMGTUALB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 474.51, ALogP 2.55, HBA 8, HBD 1, PSA 102.24, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CNc1nc(nc3c(C(C)C)cnn13)NCC1(CCCC2)CCNCC1
InChIKey: BEVXSDJPFKYUES-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.63, ALogP 4.38, HBA 8, HBD 3, PSA 88.4, QED 0.52
Compound (SMILES): O=C(Cc1cccnc1)N1CCc2c(Cl)cc(Cl)cc2C1
InChIKey: SCNIARYBIODVDV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) using MCA-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys(Dnp)-LsyNH2-trifluoroacetate salt as substrate in presence of DTT by FRET assay
Measurement: IC50 = 62600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 321.21, ALogP 3.52, HBA 2, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCc3noc(C)c3C2)c2nc(C)c(C)nc21
InChIKey: HYZPVDLNIPZCJF-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 446.51, ALogP 3.44, HBA 8, HBD 2, PSA 123.3, QED 0.48
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)N1CC(C)(C)F
InChIKey: XPYPSMVKJINFTA-STDKDGGTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 761.95, ALogP 4.84, HBA 9, HBD 2, PSA 121.01, QED 0.24
Compound (SMILES): CP(C)(=O)c1ccccc1/C=C(\C#N)C(=O)NCCc1ccc(C(F)(F)F)cc1
InChIKey: CYVFIOWSRVWJLN-GHRIWEEISA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant human Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 420.37, ALogP 4.22, HBA 3, HBD 1, PSA 69.96, QED 0.43
Compound (SMILES): CC(C)c1c2cc(-c3nc(Nc4cnc(N5CCNCC5)cn4)ncc3F)ccc2nn1C
InChIKey: YHROUXCFDDZCJA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 447.52, ALogP 3.24, HBA 9, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2ccc(-c3ccc(F)c(Cl)c3)cn2)CC1
InChIKey: WAUNLFHKESHRSB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 462.91, ALogP 4.35, HBA 4, HBD 1, PSA 69.3, QED 0.49
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CC1CC1(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: XHBMGEYVEVFGTE-FXNCLBFNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 568.66, ALogP 2.69, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): C[C@@H](Nc1cc(N2CCNCC2)nc2nc(C3CC3)nn12)c1ccc2ccccc2c1
InChIKey: ZHBHTPUCMIYSCD-MRXNPFEDSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 413.53, ALogP 3.74, HBA 7, HBD 2, PSA 70.38, QED 0.52
Compound (SMILES): CC(C)(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: WAMYHAQYNDUYMT-QGZVFWFLSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 336.44, ALogP 3.93, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(S(C)(=O)=O)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: DCMDIAVGVMGJGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 661.81, ALogP 3.43, HBA 10, HBD 2, PSA 148.29, QED 0.23
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nnnc3n2)CC1
InChIKey: QSDJQQCJXFMDKH-OAHLLOKOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 416.49, ALogP 2.51, HBA 8, HBD 1, PSA 91.55, QED 0.55
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccnc3)c3cc(C#N)ccc23)c2ncnc(N)c12
InChIKey: AFOOTKUTFGZOMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 2201 nM (pChEMBL 5.659999847412109)
Descriptors: MW 395.43, ALogP 2.93, HBA 9, HBD 1, PSA 124.12, QED 0.5
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C)C1
InChIKey: FZTVRILXJBFPBL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 639.84, ALogP 4.35, HBA 8, HBD 2, PSA 98.61, QED 0.3
Compound (SMILES): O=C(CC1CCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21)N1CCCCC1
InChIKey: PTWNBBXYSSLDJR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.42, ALogP 5.34, HBA 2, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): C[C@H]1CN(C2CCN(c3cccc(F)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: LTBOPSGMLUCIPC-JXFKEZNVSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 403.93, ALogP 4.17, HBA 4, HBD 0, PSA 28.6, QED 0.72
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(NCCN(C)C)nc2cc1OCCCN1Cc2ccccc2C1
InChIKey: CHEFNBAYIGSOIR-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of FL-H3K4me3 peptide from human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 561.78, ALogP 4.68, HBA 9, HBD 2, PSA 78.02, QED 0.29
Compound (SMILES): Oc1ccc(CCNCc2cccc(OCc3ccccc3)c2)cc1
InChIKey: QKUUKDQETCEEJZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 333.43, ALogP 4.3, HBA 3, HBD 2, PSA 41.49, QED 0.6
Compound (SMILES): COc1ccc2cc1Nc1ncc(C(F)(F)F)c(n1)NCCCCN(C)C2=O
InChIKey: AHEQQLKNUGMEJH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 395.39, ALogP 3.53, HBA 6, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): OCCn1ccc2cc(-c3ccc4nnc(C(F)(F)c5ccc6ncccc6c5)n4n3)ccc21
InChIKey: LNPLCRPYESJPBS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 456.46, ALogP 4.43, HBA 7, HBD 1, PSA 81.13, QED 0.42
Compound (SMILES): O=C(NOCCN1CCOCC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: KBFVRWUXRCDLBK-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant TEV-8His-tagged HDAC4 (648 to 1057 residues) expressed in Escherichia coli (DE3) Rosetta cells using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.33, ALogP 1.75, HBA 7, HBD 1, PSA 89.72, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NFOLWGHJQJFRQJ-BYMWVHHDSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 3629.08
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(OC)cc2)NC1=O
InChIKey: JQHYRORQTRJKBU-MCYIQBIQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki = 5.45 nM (pChEMBL 8.260000228881836)
Descriptors: MW 632.85, ALogP 4.93, HBA 5, HBD 4, PSA 125.63, QED 0.2