lovingscience/chembl-v37-raw-activities huggingface dataset:
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](CC4CCCCC4)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: INRUWGYFDRFSHK-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 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3628.31
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cc(-c4ccccc4)n[nH]3)cc2)C1
InChIKey: DDBCKVJQCJVMEN-XIJSCUBXSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 648.83, ALogP 4.01, HBA 6, HBD 4, PSA 153.36, QED 0.23
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C(F)(F)F)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DLPATUQBJYDVLH-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 608.63, ALogP 6.78, HBA 8, HBD 4, PSA 135.09, QED 0.2
Compound (SMILES): CN1CCN(C2CCN(C(=O)c3ccc(Nc4ncc(C(F)(F)F)c(NCC5CCNCC5)n4)cn3)CC2)CC1
InChIKey: PUVJFVDBXUHWTQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by immunoblot analysis
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 561.66, ALogP 2.9, HBA 9, HBD 3, PSA 101.55, QED 0.47
Compound (SMILES): Cl.O=C(CCc1cc[nH]c1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QJANPWCQZDVEBL-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 = 8.62 nM (pChEMBL 8.0600004196167)
Descriptors: MW 463.58, ALogP 2.4, HBA 5, HBD 4, PSA 97.82, QED 0.53
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@H]1CCOC1
InChIKey: QSDVZPULRUJSBC-OCCSQVGLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2-pSer935 in LRRK2 G2019S mutant expressing human HEK293 cells and measured after 48 hrs by ICW assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): NCCCCCCCCNC(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: CWXFJRYSAIKEBN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in Sf9 cell membranes co-exprssing GsalphaS assessed as stimulation of [35S]GTPgammaS binding incubated for 90 mins by scintillation counting analysis
Measurement: EC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 337.47, ALogP 1.26, HBA 3, HBD 5, PSA 134.21, QED 0.22
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CC(C)(C)NS3(=O)=O)n2)c1
InChIKey: WMWAPZMXZNHBPR-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 = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 499.62, ALogP 2.87, HBA 9, HBD 2, PSA 113.75, QED 0.4
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)no3)cc2)NC1=O
InChIKey: PTUARWNJOPGHOC-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 451.49, ALogP 4.26, HBA 8, HBD 4, PSA 143.3, QED 0.46
Compound (SMILES): Cc1nc(NCc2ccccc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: PEXTWZUAIQCVBB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) by TR FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 330.4, ALogP 3.52, HBA 5, HBD 3, PSA 92.51, QED 0.53
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCNC(=O)CCCCNC(=O)CCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc3)nc2n(CCC)c1=O
InChIKey: CRPDTAHDJGSKCI-QGOAFFKASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at N-terminal NLuc tagged human A3 adenosine receptor
Measurement: Kd = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1130.1
Compound (SMILES): C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(OS(=O)(=O)O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ZLHFLGRXDMPWCU-AOALLVCUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1788.93
Compound (SMILES): Cc1nnc2c(NC3CCN(C)CC3)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)cn12
InChIKey: WHORYVPQYHQXHH-VXKWHMMOSA-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 459.55, ALogP 1.78, HBA 7, HBD 2, PSA 94.87, QED 0.62
Compound (SMILES): Nc1nc2c(cnn2CCCCCCC(=O)NO)c2nc(-c3ccco3)nn12
InChIKey: HHKAELVQDULMKP-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 = 10.1 nM (pChEMBL 8)
Descriptors: MW 384.4, ALogP 1.77, HBA 10, HBD 3, PSA 149.39, QED 0.24
Compound (SMILES): COc1ccc2c(c1)C(C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1)CCC2.Cl
InChIKey: UKBJWRMNGCDKNL-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: C5AR1
Measurement: IC50 = 270.67 nM (pChEMBL 6.570000171661377)
Descriptors: MW 456.63, ALogP 6.54, HBA 3, HBD 0, PSA 32.78, QED 0.4
Compound (SMILES): Cc1nc(C)c(NC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nc1C
InChIKey: QKPOKXNIPSBVLZ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.5, ALogP 3.3, HBA 7, HBD 3, PSA 125.97, QED 0.58
Compound (SMILES): CCc1cccc(N2CCN(CCC(c3cccc(OC)c3)c3cccc(OC)c3)CC2)c1Cl
InChIKey: WJBZDUBBVKDOMN-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 = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 479.06, ALogP 6.26, HBA 4, HBD 0, PSA 24.94, QED 0.36
Compound (SMILES): COc1nc(C)nc2[nH]cc(-c3ccnc(C)c3)c12
InChIKey: SOHWYEVCBPDAIO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by TR FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 254.29, ALogP 2.65, HBA 4, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: QGVMEYVYURPBQO-BETUJISGSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by immunoblot analysis
Measurement: IC50 = 9516.5 nM (pChEMBL 5.019999980926514)
Descriptors: MW 408.43, ALogP 3.28, HBA 6, HBD 4, PSA 104.96, QED 0.61
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C
InChIKey: PDHFZEZAJWAERC-UHFFFAOYSA-O
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at NlucN/mini-Gi protein-fused human H2R stably expressed in HEK293T cells assessed as induction of mini-Gi protein recruitment using furimazine as substrate measured for 45 mins by luminescence assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 631.92, ALogP 5.93, HBA 5, HBD 4, PSA 125.54, QED 0.05
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CN(Cc3ccc(/C=C/C(=O)NO)cc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: TYQKFKPGLYDZMJ-UQNWOCKMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 598.66, ALogP 3.81, HBA 7, HBD 5, PSA 153.22, QED 0.09
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
InChIKey: OFNZESNEBSQKSE-BQGOKDIQSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1012.17
Compound (SMILES): FC(F)(F)COc1ccc(-c2nnc(Nc3ccccc3)s2)cc1
InChIKey: KFWAGFVQOCVNQC-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 as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by ELISA
Measurement: IC50 = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 351.35, ALogP 4.89, HBA 5, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)n3nccc23)C[C@H](CN2CC3(C2)OCc2cc(N4CC5(CN(C)C5)C4)ccc23)O1
InChIKey: QOLBPJHTZXJFLH-BWKNWUBXSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of human TLR9 expressed in HEK-Blue hTLR9 cells assessed as inhibition of TLR9 by cell based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 525.66, ALogP 2.29, HBA 9, HBD 0, PSA 72.51, QED 0.51
Compound (SMILES): Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)ccn1
InChIKey: LLASSJMOZUBNPF-FQEVSTJZSA-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 348.44, ALogP 5.14, HBA 3, HBD 1, PSA 48.14, QED 0.75
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LVGBWDOVWMHZCQ-YVYHQHQGSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at Wild type CMKL1 (unknown origin) expressed in COS-7 cells assessed as accumulation of inositol phosphate incubated for 3 hrs by liquid scintillation counting method
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1137.35
Compound (SMILES): C=CC(=O)N1CCC(Cn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: ZZUBLGDLIQYIIE-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 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.46, ALogP 2.13, HBA 8, HBD 1, PSA 108.39, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc2ccccc12
InChIKey: MJALKKDAWIENQW-HNNXBMFYSA-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 403.51, ALogP 4.78, HBA 6, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#Cc1cccnc1
InChIKey: OKXXDRNCBCZCML-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.65, ALogP 3.13, HBA 8, HBD 1, PSA 120.86, QED 0.36
Compound (SMILES): Cn1c(NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nc(-c2ccncc2F)cc1=O
InChIKey: LLNZCYJMOMQYIU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 89300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 549.09, ALogP 6.54, HBA 7, HBD 2, PSA 84.73, QED 0.21
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccc(N[C@H](C(N)=O)C(C)C)cc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: BVIZJIXKCBABFU-YIHYGEMESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 785.97, ALogP 0.36, HBA 11, HBD 10, PSA 292.48, QED 0.05
Compound (SMILES): CCS(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: NDIQAOIHFVWZJQ-NHCUHLMSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]-JNJ962 from BACE1 (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by scintillation counting analysis
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 530.5, ALogP 3.3, HBA 8, HBD 2, PSA 132.97, QED 0.55
Compound (SMILES): O=S1(=O)N(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)CCN1Cc1ccccc1
InChIKey: VXPIXJUZFBUGAQ-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 = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 547.67, ALogP 3.7, HBA 9, HBD 2, PSA 115.96, QED 0.3
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCc2nc3cc(O)ccc3[nH]2)cc1)c1ccccc1
InChIKey: LKZVBTPPXXQRKO-IBOCXZHFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells assessed as inhibition of E2-induced transactivation by dual luciferase reporter gene assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 628.77, ALogP 7, HBA 5, HBD 5, PSA 127.34, QED 0.05
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2)NC1=O
InChIKey: NWKJKYZPVHRGOT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.44, ALogP 3.85, HBA 7, HBD 4, PSA 141.06, QED 0.49
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NCCCCCCC(=O)NO)[nH]2)c(OC)c1
InChIKey: ZKSQKXYNAYAFIG-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 390.44, ALogP 2.28, HBA 6, HBD 4, PSA 125.57, QED 0.26
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(OC(F)(F)F)cc3)c3c(N)ncnc32)CC1
InChIKey: FFIGFQZSHUWANY-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 503.53, ALogP 3.47, HBA 8, HBD 1, PSA 102.4, QED 0.35
Compound (SMILES): Nc1cc(-c2ccc3occc3c2)cc(N)n1
InChIKey: GMWUNXLQEKAPBL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of wild type full length DYRK1A (unknown origin) in human U2OS cells assessed as reduction in pSER520 autophosphorylation incubated for 5 hrs by western blot analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 225.25, ALogP 2.66, HBA 4, HBD 2, PSA 78.07, QED 0.67
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](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)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](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: KDINIQIYASCIPG-JDYUVTIUSA-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 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3582.36
Compound (SMILES): O=C(NCCc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1
InChIKey: IDXGOFSJODBRFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric antagonist activity against mouse CB1 receptor expressed in HEK293 cells membrane measured after 60 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 342.75, ALogP 4.72, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(Cc1ncc[nH]1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: NHRHCPPWGBUABG-IVFPCRHHSA-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 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1
InChIKey: HCVQWTMTEZUFCQ-UHFFFAOYSA-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 603.07, ALogP 5.02, HBA 3, HBD 1, PSA 103.72, QED 0.33
Compound (SMILES): Cl.O=C(CCc1ccsc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XQLKDHJJZTXVCJ-NCFDXLCNSA-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 = 51.01 nM (pChEMBL 7.289999961853027)
Descriptors: MW 480.63, ALogP 3.14, HBA 6, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3cnccn3)on2)cn1
InChIKey: VFEMCRBLNKJMGP-LLVKDONJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496.37, ALogP 5.23, HBA 7, HBD 1, PSA 98.73, QED 0.38
Compound (SMILES): CC(C)c1ccc(Oc2ccc(O)c(O)c2)c(-c2ccsc2S(=O)(=O)NCCNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: SMVQABNSNLSFBM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 719.75, ALogP 8.04, HBA 7, HBD 5, PSA 119.92, QED 0.05
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4C[C@H](Nc5ccncn5)C[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: DXJHOSYLPZBMEZ-FEFYGENMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 648.56, ALogP 1.53, HBA 16, HBD 6, PSA 227.92, QED 0.17
Compound (SMILES): Nc1ncnc2c1c(C1CCCO1)cn2-c1cncc(CCc2ccc3ccc(N4CCC4)nc3c2)c1
InChIKey: JSEWWRMKUOCLKZ-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 491.6, ALogP 4.79, HBA 8, HBD 1, PSA 94.98, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(F)c2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: GEGAHMIBPFSFDY-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 558.62, ALogP 5.9, HBA 8, HBD 4, PSA 135.09, QED 0.24
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccoc6)CC5)cc4)CC3)c2c1
InChIKey: IXQVEZZNTMRZAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 563.75, ALogP 6.26, HBA 6, HBD 1, PSA 79.51, QED 0.22
Compound (SMILES): Cn1c(NCc2ccccc2)c(C#N)c2c(N)ncnc21
InChIKey: SHZVOLCSHYXGJQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human LRRK2 WT incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 278.32, ALogP 2.03, HBA 6, HBD 2, PSA 92.55, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: HQPCDAHPBGFJEA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.43, ALogP 3.75, HBA 4, HBD 2, PSA 86.71, QED 0.18
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3cc(F)c(C4COCCO4)cc32)OC1
InChIKey: QKCDIIOEHZUWLP-IRXMKASPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kinase-GLO reagent based assay
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 471.53, ALogP 3.87, HBA 7, HBD 1, PSA 82.15, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1c(F)c(F)c(F)c(F)c1F
InChIKey: PDEATDKYRXVLKS-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 = 194.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 406.29, ALogP 1.76, HBA 4, HBD 1, PSA 97.54, QED 0.36
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2cccc(-c3cccc(O)c3)c2)cc1
InChIKey: PADLTQZREGKSNE-BQYQJAHWSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 4.35, HBA 3, HBD 3, PSA 69.56, QED 0.38
Compound (SMILES): Cn1c(-c2ccccc2)c(C#N)c2c(N)ncnc21
InChIKey: YYIQRWXDIQNTRL-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 = 1258 nM (pChEMBL 5.900000095367432)
Descriptors: MW 249.28, ALogP 2.09, HBA 5, HBD 1, PSA 80.52, QED 0.72
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c(C(F)(F)F)c2)NC1=O
InChIKey: RBMCJUWMZVILNQ-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 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 594.6, ALogP 6.48, HBA 8, HBD 4, PSA 135.09, QED 0.21
Compound (SMILES): O=C(NCCCN1CCCC1)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: BGOSSLWIVVRRDE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition on hERG expressed in HEK293 cells by Qpatch method
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.48, ALogP 3.22, HBA 5, HBD 1, PSA 66.71, QED 0.32
Compound (SMILES): CCC(CCc1cccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: KOGBMEXOZBVZLG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells at 72 hrs by Western blot analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 345.44, ALogP 5.34, HBA 3, HBD 2, PSA 53.35, QED 0.63
Compound (SMILES): COc1cc(CCc2cnc(NC(=O)N3CCCc4ccc(C=O)nc43)cc2OC(C)C)cc(OC)c1
InChIKey: IJMRXUCDOJIYNC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 4.86, HBA 7, HBD 1, PSA 102.88, QED 0.42
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: VYHFAHCHRHNJPA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO-K1 cells assessed as reduction in thallium influx incubated for 30 minutes by FLIPR
Measurement: IC50 = 2755 nM (pChEMBL 5.559999942779541)
Descriptors: MW 521.15, ALogP 6.75, HBA 4, HBD 3, PSA 69.81, QED 0.23
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CCOc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: GQNSENQYHXKTOP-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 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 520.6, ALogP 4.09, HBA 6, HBD 0, PSA 58.14, QED 0.5
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@H](O)CC3)n2)cn1
InChIKey: WOTJZQMSLYWZGS-HOMQSWHASA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by immunoblot analysis
Measurement: IC50 = 337.35 nM (pChEMBL 6.46999979019165)
Descriptors: MW 396.37, ALogP 2.45, HBA 7, HBD 4, PSA 126.05, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C/C=C/C[C@H](N)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: KZSQPDJPAYDWML-YPKQDUGKSA-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 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1408.65
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: ZFKQQXLECNVLOF-OKILXGFUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 7137 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.46, ALogP 3.62, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2cnccn2)on1
InChIKey: LIPUHLQNSMVABA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.34, ALogP 4.67, HBA 7, HBD 1, PSA 98.73, QED 0.42
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5cn(C)cn5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: HCRXVBCEXCJJSV-LALUYCJQSA-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 504.53, ALogP 2.68, HBA 11, HBD 3, PSA 138.16, QED 0.32
Compound (SMILES): C=CC(=O)N1CC[C@@H](Oc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1
InChIKey: HIMUHMBGRATXMK-GFCCVEGCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition Assay: The inhibitory properties of compounds relative to BTK is determined using a black 384-well-plate format in a buffer which contains 50 mM Hepes, 10 mM NaCl, 10 mM MgCl2, 0.2 mM EDTA, 0.01% Brij35®, 1 mM DTT, and 0.1 mg/mL BSA at pH 7.3. The test compound is prepared in DMSO using 2-fold serial dilutions for 11 data points, which are added to the buffer so that each dilution contains 3% DMSO. To initiate the assay, 5 μL of 3 μM 5FAM-EEPLYWSFPAKKK-NH2 (in buffer), 5 μL of diluted test compound (3% DMSO in buffer), and 5 μL of 9 nM BTK and 150 μM ATP in buffer are combined in each well. The reaction mixtures are incubated at room temperature for 60 minutes and then quenched by adding 25 μL of 50 mM EDTA. To quantify the fluorescent-labeled substrate and product following reaction, the test plate is loaded on a Caliper LC-3000, which measures percent of conversion by microfluidic-based separation. Corresponding IC50 values are calculated by non-linear curve fitting of the compound concentrations and percent of inhibition to the standard IC50 equation and reported as pIC50, i.e., −log(IC50), where IC50 is molar concentration at 50% inhibition.
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.37, ALogP 1.48, HBA 5, HBD 2, PSA 103.97, QED 0.69
Compound (SMILES): Cc1ccc(C(NC(=O)c2cc(C)c(C(F)(F)F)[nH]c2=O)c2ccc(C)cc2)cc1
InChIKey: NHETWTGEHYYFRL-UHFFFAOYSA-N
Target: Peroxisomal multifunctional enzyme type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51659
Assay: Inhibition of HSD17B4 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.43, ALogP 4.84, HBA 2, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCC(=O)NO)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: BQWOADPHKHJFSX-XYOKQWHBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 552.63, ALogP 3.16, HBA 7, HBD 5, PSA 153.22, QED 0.08
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3ccc(F)c(F)c3)cc2)NC1=O
InChIKey: VAZKILYUAYRQMT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.41, ALogP 4.25, HBA 6, HBD 4, PSA 117.27, QED 0.48
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCN=C=S)CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: SHKFXGKZYGRMOX-YMPZKCBVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 471.71, ALogP 6.92, HBA 5, HBD 2, PSA 62.05, QED 0.23
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIKey: GLRROHFNBXFFLG-MBYNOQGMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled PGC-1 coactivator recruitment incubated for 10 mins measured by TR-FRET assay
Measurement: IC50 = 228.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 656.83, ALogP 7.69, HBA 5, HBD 4, PSA 116.34, QED 0.05
Compound (SMILES): CCCCn1c(CC)nc2ccc(-c3cc(N)nc(N)c3)nc21
InChIKey: HINVECUKBZWJTC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of wild type full length DYRK1A (unknown origin) in human U2OS cells assessed as reduction in pSER520 autophosphorylation incubated for 5 hrs by western blot analysis
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 310.41, ALogP 3.02, HBA 6, HBD 2, PSA 95.64, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3c(Nc4ccccc4C)c(=O)c3=O)CC2)cc1OC
InChIKey: CMGAPARDPFBXRB-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 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 450.5, ALogP 2.71, HBA 7, HBD 2, PSA 100.21, QED 0.56
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: OUHGBSZZOWVTDI-AREMUKBSSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to his-tagged human PD-L1 assessed as dissociation constant by SPR analysis
Measurement: Kd = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 638.9, ALogP 6, HBA 8, HBD 3, PSA 126.94, QED 0.15
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc3cc(C(=O)NCCCn4ccnc4)nn23)cc1
InChIKey: LUURZPBLEVSXGP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 6549.38 nM (pChEMBL 5.179999828338623)
Descriptors: MW 479.54, ALogP 4.04, HBA 7, HBD 2, PSA 106.21, QED 0.33
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2[nH]ccc2n1
InChIKey: ISRWRXOFNJZJEE-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to ePL-tagged wild type PI5P4Kgamma (unknown origin) expressed in HEK293 cells incubated for 60 mins by InCell pulse thermal stabilization assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.43, ALogP 4.76, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)CC2CCN(CCCc3noc4cc(F)ccc34)C2)cc1C
InChIKey: NQGAZHMNNANZRL-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 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 430.55, ALogP 4.31, HBA 5, HBD 0, PSA 63.41, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: CADNRYGCBMLNJN-NYLUFHIHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using low doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1988.34
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4cccc(F)c4)c3n2)cn1)NO
InChIKey: KJSACPRRGVARJC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 60 mins using microplate reader analysis
Measurement: IC50 = 172.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 437.48, ALogP 3.62, HBA 8, HBD 3, PSA 109.89, QED 0.2
Compound (SMILES): C#CCCCCNC(=O)C12CCC(c3nc4c(=O)n(CCCC)c(=O)n(CCCNC(=O)c5ccc(S(=O)(=O)F)cc5)c4[nH]3)(CC1)CC2
InChIKey: MNFYVRVTDSODIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-CHO cell membrane incubated for 3 hrs followed by compound washout and further incubated for 4 hrs with radioligand by microbeta scintillation counting method
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 682.82, ALogP 3.68, HBA 9, HBD 3, PSA 165.02, QED 0.13
Compound (SMILES): Cc1ccc(CN2C(=O)C(=O)c3cc(S(N)(=O)=O)ccc32)cc1C
InChIKey: NVUTWGFUKDIVND-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 = 276.4 nM (pChEMBL 6.559999942779541)
Descriptors: MW 344.39, ALogP 1.68, HBA 4, HBD 1, PSA 97.54, QED 0.86
Compound (SMILES): Cc1nc(NCc2ccoc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: FWFWXUJORMCFKY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) by TR FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 320.36, ALogP 3.12, HBA 6, HBD 3, PSA 105.65, QED 0.53
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C[C@@H](C)Oc1ccccn1
InChIKey: CCUMIOKJQCVBML-GFCCVEGCSA-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 375.44, ALogP 2.83, HBA 8, HBD 2, PSA 117.76, QED 0.55
Compound (SMILES): CCc1c(C(=O)Nc2cc(S(=O)(=O)Nc3cccc(/C=C/C(=O)NO)c3)ccc2OC)[nH]c(C)c1C(C)=O
InChIKey: OPJGEYOLHRADBC-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 assessed as fluorescence using fluorogenic substrate ZMAL incubated for 90 min by microplate reader
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 540.6, ALogP 3.67, HBA 7, HBD 5, PSA 166.69, QED 0.11
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc4ccccc4c3)n2)c1
InChIKey: MNYNMCHVIOLYGI-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 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 570.7, ALogP 5.46, HBA 9, HBD 2, PSA 110.51, QED 0.21
Compound (SMILES): CC(NC(=O)c1cc(-c2ccccc2)n[nH]1)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)NC2CCCN(S(C)(=O)=O)C2)cc1
InChIKey: GQTSZCILMYLHHC-IFVGDZTKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 662.86, ALogP 4.57, HBA 6, HBD 4, PSA 153.36, QED 0.22
Compound (SMILES): COc1cc(/C=C/C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)ccc1O
InChIKey: RWAXPZCUFIKMTQ-FUVBFXSKSA-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 = 46590 nM (pChEMBL 4.329999923706055)
Descriptors: MW 357.36, ALogP 1.93, HBA 5, HBD 4, PSA 116.09, QED 0.56
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccc(F)c6)CC5)cc4)CC3)c2c1
InChIKey: OYZOYMPAEFAHEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 106.6 nM (pChEMBL 6.96999979019165)
Descriptors: MW 605.8, ALogP 7.2, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): CS(=O)(=O)N[C@H]1CCCN[C@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: GWXIWAAZEKCXMJ-RDGPPVDQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.53, ALogP 2.4, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): N#Cc1cccc(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)c1
InChIKey: OJUWWGHSEBTYGS-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 342.36, ALogP 2.47, HBA 7, HBD 1, PSA 104.45, QED 0.71
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: KRMDQIOMACWOQZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 407.42, ALogP 4.33, HBA 6, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): Cn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4OCC(F)F)nc23)cn1
InChIKey: GSCBTVAYMDWDTL-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 442.45, ALogP 4.25, HBA 7, HBD 0, PSA 60.48, QED 0.45