lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c2ccccc2)c(C)c1
InChIKey: XDAIGHYFFSFGPY-IARZGTGTSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 528.48, ALogP 6.54, HBA 5, HBD 1, PSA 59, QED 0.34
Compound (SMILES): N=C(N)NCCCCCN(CCCN)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: DDMCCWMSVOANNB-OWCBBSPXSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 450.55, ALogP -1.67, HBA 11, HBD 7, PSA 210.47, QED 0.11
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(Cc4nnc[nH]4)c2)CCC(C)(C)C3)c1
InChIKey: YCBXDZCHYADIGK-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 716.91, ALogP 5.42, HBA 10, HBD 3, PSA 166.41, QED 0.12
Compound (SMILES): Cc1c(CNCCCCNC(=O)/C=C/c2cccnc2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: GZYSXHOENQIZGL-JLHYYAGUSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 525.65, ALogP 5.34, HBA 6, HBD 2, PSA 101.3, QED 0.22
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccc(I)cc1)C(=O)O
InChIKey: KTPQYFPFLKCJQN-KXKDPZRNSA-N
Target: UDP-galactopyranose mutase (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: Q48485
Assay: Inhibition of Klebsiella pneumoniae UGM expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 421.23, ALogP 3.12, HBA 2, HBD 2, PSA 66.4, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2C1CC1
InChIKey: PTTYLVHOLQBZIL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 4129 nM (pChEMBL 5.380000114440918)
Descriptors: MW 565.46, ALogP 6.9, HBA 7, HBD 2, PSA 94.48, QED 0.23
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2cccc(C3=NO[C@@](CC(=O)O)(C(=O)O)C3)c2)cc1
InChIKey: KVQMAUMDMPEQBA-FQEVSTJZSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on initial velocity using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence based plate reader method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 426.39, ALogP 1.63, HBA 7, HBD 5, PSA 184.39, QED 0.19
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCOCCNC(=O)OCC3C4CCc5nnn(CC(=O)N6CCCC[C@H]6C6(O)CN(C(=O)c7ccc(F)c(F)c7Nc7ccc(I)cc7F)C6)c5CCC43)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ULKFOTUQRDIPQX-VKZYZYTJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 3266.49
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(N2CCC(O)CC2)n1
InChIKey: IXWGUBFLUPPEAN-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.36, ALogP 0.71, HBA 6, HBD 3, PSA 104.37, QED 0.44
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(Nc2ncccn2)c1
InChIKey: OSLJPSJNRQYOGQ-VMPITWQZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 242.24, ALogP 2.47, HBA 5, HBD 1, PSA 80.95, QED 0.66
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)O)nc2)c1)O[C@H]1CN2CCC1CC2
InChIKey: DUHQXMNYLIOWRJ-UIOOFZCWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 487.56, ALogP 4.27, HBA 6, HBD 2, PSA 100.99, QED 0.49
Compound (SMILES): Cn1c(N/N=C(\C=C\c2cccc(Cl)c2)c2ccccc2)nc2ccccc2c1=O
InChIKey: ABGOGFWQPPIWMO-XNUSDGTGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 414.9, ALogP 5.12, HBA 5, HBD 1, PSA 59.28, QED 0.36
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1cnc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1CC2
InChIKey: VNZGLGVAMVOINS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed as induction of coactivator SRC-1 peptide recruitment measured by TR-FRET assay
Measurement: EC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 524.36, ALogP 6.48, HBA 7, HBD 1, PSA 107.57, QED 0.31
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)SCC(=S)N2CCNC(C)C2)CC1
InChIKey: CKILDEINZXKYBZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type N-terminal GST tagged ALK cytoplasmic domain (1058 to 1620 end residues) (unknown origin) expressed in Sf21 cells incubated for 1 hr in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 774.48, ALogP 7.55, HBA 11, HBD 3, PSA 128.79, QED 0.17
Compound (SMILES): CCn1cc(-c2cc(Cn3ccnc3)cc3c2CCN([C@H](C)c2cc(OC)ccn2)C3=O)c(C(F)(F)F)n1
InChIKey: WBTTWUZIOAJQRP-QGZVFWFLSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 524.55, ALogP 5, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c(F)cc(-c3ccccc3)cc2F)[C@H]1NC(C)=O
InChIKey: INKZCVVOCVRKDS-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 1637.5 nM (pChEMBL 5.789999961853027)
Descriptors: MW 486.56, ALogP 4.58, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): CC12CC3CC(NC(=O)NC4CCN(C(=O)C5CCOCC5)CC4)(CC(C1)c1ccccc13)C2
InChIKey: TYPYJBHGRSATKF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.64, ALogP 4.31, HBA 3, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1)[C@H](Nc1cc(Cl)cc(C(F)(F)F)c1)C1CC1
InChIKey: DKCAHMDAWGVHSL-CRAIPNDOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 493.92, ALogP 4, HBA 6, HBD 3, PSA 98.83, QED 0.48
Compound (SMILES): O=P([O-])(OC1=Cc2c(Cl)cccc2Sc2ccccc21)OC1=Cc2c(Cl)cccc2Sc2ccccc21.[Na+]
InChIKey: JFIDCMUEKCPJLL-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 8.95 nM (pChEMBL 8.050000190734863)
Descriptors: MW 583.45, ALogP 9.75, HBA 5, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCNCC4)cc3n2)c(OCc2ccccc2)c1
InChIKey: ABSIADNCEKEGEZ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 414.51, ALogP 4, HBA 6, HBD 1, PSA 51.03, QED 0.52
Compound (SMILES): O=c1[nH]c(CS[C@H]2CC[C@H](O)CC2)nc2cc(OCC3CC3)cc(F)c12
InChIKey: NKZDEFKPZSLQRF-MQMHXKEQSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.47, ALogP 3.39, HBA 5, HBD 2, PSA 75.21, QED 0.81
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C2CCN(S(C)(=O)=O)CC2)cc1Cl
InChIKey: MTBZAWMWXVNBJH-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 bromodomain (unknown origin) incubated for 20 mins by AlphaLISA method
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 543.09, ALogP 5.35, HBA 7, HBD 0, PSA 90.46, QED 0.31
Compound (SMILES): O=c1[nH]cnc2c1ncn2C[C@@H](COCP(=O)([O-])[O-])OCC(O)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: XVHPTNKMMFULDN-DANFDYGCSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.23, ALogP -1.85, HBA 9, HBD 6, PSA 217.32, QED 0.23
Compound (SMILES): O=C(CCCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)NCCCn1ccnc1
InChIKey: IZSROCMUQSJQPW-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 450.56, ALogP 3.6, HBA 6, HBD 1, PSA 85.99, QED 0.37
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(CCCN3CCOCC3)c3ccccc32)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: IZMOKHJRMSOJQV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 567.52, ALogP 5.82, HBA 5, HBD 1, PSA 65.12, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1
InChIKey: GPFAPGKAYCRHKV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 13240 nM (pChEMBL 4.880000114440918)
Descriptors: MW 467.57, ALogP 5.68, HBA 4, HBD 1, PSA 75.44, QED 0.38
Compound (SMILES): CNC(=O)c1cn(C)nc1Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: GWZIEERMZDEDGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.46, ALogP 4.02, HBA 8, HBD 2, PSA 99.53, QED 0.44
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccncc2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1Cl
InChIKey: PIDBCPSKJGZVAJ-GXFZAZKKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 728.09, ALogP 8.11, HBA 6, HBD 4, PSA 112.58, QED 0.12
Compound (SMILES): COc1ccc(-c2nnc(Cc3c[nH]c4ccc(F)cc34)nc2-c2ccc(OC)cc2)cc1
InChIKey: MPELUFOZCAMNRI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 440.48, ALogP 5.43, HBA 5, HBD 1, PSA 72.92, QED 0.38
Compound (SMILES): CCN(CC)CC.O=C1CC(=O)N(c2ccnc(-c3noc(=S)[nH]3)c2)c2ccc3ccccc3c2N1
InChIKey: MTKQIUDYZPMMBH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in HEK293 cells preincubated for 30 mins followed by CTP addition by fluorescence based assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.42, ALogP 3.95, HBA 6, HBD 2, PSA 104.12, QED 0.39
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.c1cc2cccc3c4cc5n[n+]6c7ccccc7n7cccc7c6cc5cc4c(c1)c23
InChIKey: MNBXVVWYVIOJDL-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL21 (DE3) using TS2 and NADPH as substrate by DTNB-reagent based spectrophotometric method
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 394.46, ALogP 6.28, HBA 2, HBD 0, PSA 21.4, QED 0.17
Compound (SMILES): O=C(NC1(C(F)(F)F)CC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: VCYRUNVVOCCZGA-QKDODKLFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 628.69, ALogP 3.6, HBA 5, HBD 3, PSA 116.84, QED 0.45
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(CCCCN3CCOCC3)c3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: HNAIMJIAWHORGP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 588.75, ALogP 6.58, HBA 5, HBD 1, PSA 65.12, QED 0.22
Compound (SMILES): O=C(Cc1ccc(F)cc1)NCC1COc2ccccc2O1
InChIKey: KOFLNEIVYXNYHQ-UHFFFAOYSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2-DX2 in human A549 cells by nanoluciferase based assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 301.32, ALogP 2.32, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CC(C)(Sc1ccncc1Oc1ccc(C#N)c2ccccc12)C(=O)[O-].[Na+]
InChIKey: TXQDVSNLXCMPEM-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 364.43, ALogP 4.85, HBA 5, HBD 1, PSA 83.21, QED 0.65
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC)c5nccn45)CC3)cc2[nH]c1=O
InChIKey: JHBYKLGSLRTFEJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 445.53, ALogP 1.81, HBA 7, HBD 2, PSA 98.63, QED 0.49
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ccc4nnc(Br)n4n3)CC2)n1
InChIKey: UEMGSIWMEYAJDW-AOOOYVTPSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 457.26, ALogP 3.53, HBA 8, HBD 2, PSA 92.92, QED 0.62
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(-c5cnn(C)c5)cc4c3)n2)cc1
InChIKey: JZGQGBFKMPQJKF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.53, ALogP 3.46, HBA 7, HBD 1, PSA 94.7, QED 0.42
Compound (SMILES): COc1ccc(N/C(N)=N/c2ncc(C(=O)c3ccccc3O)cn2)cc1
InChIKey: CTYWJEGNZBNUDY-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 expressed in HEK293-Blue hTLR4 cells assessed as SEAP expression
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 363.38, ALogP 2.48, HBA 6, HBD 3, PSA 122.72, QED 0.36
Compound (SMILES): O=c1c2ccccc2sn1Cc1ccco1
InChIKey: SCOBQUKCPDSHPB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 231.28, ALogP 2.7, HBA 4, HBD 0, PSA 35.14, QED 0.68
Compound (SMILES): O=C(O)c1cccc(-c2cc(C(=O)O)ncc2C(=O)O)c1
InChIKey: NBVHLJGGHJLTGM-UHFFFAOYSA-N
Target: D-dopachrome decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P30046
Assay: Binding affinity to human DDT extracted from Escherichia coli assessed as inhibition constant
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 287.23, ALogP 1.84, HBA 4, HBD 3, PSA 124.79, QED 0.78
Compound (SMILES): COc1ccccc1Cc1nnc(Cc2c[nH]c3ccccc23)n1CCCc1c[nH]cn1
InChIKey: GGWUMADKGYJTJD-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 6303 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.52, ALogP 4.31, HBA 5, HBD 2, PSA 84.41, QED 0.37
Compound (SMILES): Cc1ccc(C)c(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)c1
InChIKey: KAEULNCNLILYLK-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 335.36, ALogP 2.97, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): Cc1nc(CN2CCC(OCc3cccc(C(F)(F)F)c3)CC2)c2ccccn12
InChIKey: BZGSLTDGENGQJF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.45, ALogP 4.84, HBA 4, HBD 0, PSA 29.77, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCC[C@@H]1CCCN1CCN(c2ccccn2)CC1
InChIKey: OEPDEEFEYYFJKT-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor expressed in CHO cells assessed as inhibition constant
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 432.57, ALogP 2.98, HBA 5, HBD 0, PSA 56.75, QED 0.67
Compound (SMILES): CN1CCN(c2ncc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIKey: SURDAOBSMMRZNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 477.33, ALogP 3.49, HBA 6, HBD 2, PSA 94.22, QED 0.43
Compound (SMILES): Cc1cc(N(C)C(=O)[C@H]2CC[C@H](Oc3ccc(F)cc3)CC2)ccc1CN1CCNCC1
InChIKey: NLZRXOYNBQPXSS-LSNLESRRSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 439.58, ALogP 4.14, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](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](CCC(N)=O)NC(=O)CNC(=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](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(=O)O)NC(=O)C(C)(C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: PULFMADOYPSNKC-LQKSKDIESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of GLP-1 receptor (unknown origin) expressed in CHO-K1 cells assessed as increase in cAMP accumulation by time-resolved fluorescence resonance energy transfer immunoassay
Measurement: EC50 = 209.5 pmol/L (pChEMBL 9.678999900817871)
Descriptors: MW 4396.11
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(N[C@H]4CC5(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC5)c5ccccc54)ncnc32)C[C@@H]1O
InChIKey: NSRYFRUKRQLHSU-QXGSTGNESA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 708.64, ALogP 3.27, HBA 12, HBD 3, PSA 187.68, QED 0.31
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)Nc2ccc(NC[C@H]3COCCO3)cc2)c1OC
InChIKey: SWCLKOGMRYVLEF-SHKVTDPKSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 584.64, ALogP 3.81, HBA 11, HBD 5, PSA 160.65, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)CCc2ccc(-n3[se]c4ccccc4c3=O)cc2)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIKey: SMVHLGFFOPPFNQ-AGSWFYFVSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 424 residues) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1335.48
Compound (SMILES): Cc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc(Cl)c(F)c4)CC3)c(Cl)c2)c(C)n1
InChIKey: QJJAWWTXNFNKHS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.38, ALogP 5.75, HBA 4, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(C(=O)OCCO)cs2)cc1
InChIKey: JWJVJGSCIVXURC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 283.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 343.39, ALogP 0.68, HBA 8, HBD 3, PSA 131.61, QED 0.66
Compound (SMILES): Cc1cc(CO[C@H]2CCCN(Cc3cn4ccccc4n3)C2)ccc1F
InChIKey: WBRNCCCAMDWHOK-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 187.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 353.44, ALogP 3.96, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): N[C@@H]1C[C@@H]1c1ccccc1F
InChIKey: ZIOFMQVJOFSLSH-VXNVDRBHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 151.18, ALogP 1.64, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(N5CCOCC5)cc4)cc3c2n1C1CCN(C)CC1
InChIKey: HCXXBOLDEJYZTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 441.58, ALogP 4.66, HBA 6, HBD 0, PSA 46.42, QED 0.46
Compound (SMILES): C[C@@H](Oc1ccc(-c2nc3c(C4=CCNCC4)ncnc3[nH]2)cc1)c1ccccc1
InChIKey: HMQBXYQUDOVTJJ-MRXNPFEDSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 113.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 397.48, ALogP 4.54, HBA 5, HBD 2, PSA 75.72, QED 0.52
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: GAONFNHSQRTFJA-JTQLQIEISA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 329.2, ALogP 3.63, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2csc(C(N)=O)c2)c1OC
InChIKey: OAQQNRTZHSBDRO-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 509.55, ALogP 2.35, HBA 9, HBD 5, PSA 177.43, QED 0.29
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3ncsc3c2)CC1
InChIKey: VMYWWZSAUHYHKM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 408.57, ALogP 3.22, HBA 7, HBD 0, PSA 68.09, QED 0.61
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccc(/C=C/C(=O)NO)cc1)c1nnc(C)n1-2
InChIKey: VXVJYUDHNXUFIO-NWMLYGLHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin)
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 575.09, ALogP 5.02, HBA 8, HBD 3, PSA 121.5, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: FSOBPZYHHFLALA-DIFMCXABSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to recombinant HER2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 3326.82
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3cc(C(C)C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)c2ccccc21
InChIKey: RNMRIHXKYLBYEN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19 del/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 115.9 nM (pChEMBL 6.940000057220459)
Descriptors: MW 666.29, ALogP 6.04, HBA 10, HBD 1, PSA 95.83, QED 0.23
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(NC(=O)NC23CC4CC(Cl)(CC(C2)c2ccccc24)C3)CC1
InChIKey: CDXLDQFDGMGLBD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 480.07, ALogP 4.06, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): CCc1c(-c2csc(N3CCNCC3C(=O)NCCc3cc4ccccc4[nH]3)n2)[nH]c(C)c1C(C)=O
InChIKey: HDKJRAHBQMDLJJ-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 504.66, ALogP 3.83, HBA 6, HBD 4, PSA 105.91, QED 0.27
Compound (SMILES): O=C(CNc1ccc(F)cc1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: QVBGPENLPOKABU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 564.5, ALogP 6.63, HBA 8, HBD 3, PSA 114.2, QED 0.17
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(N3CCCC3c3cc(F)c(F)c(F)c3)n2)c1
InChIKey: HUTCUYRJTBHWHY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 530.98, ALogP 5.11, HBA 6, HBD 3, PSA 82.18, QED 0.38
Compound (SMILES): CCOCc1nc(=O)c(C(=O)N2CC[C@H](c3ccccc3F)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: LUXCTAQPHSQHRI-INIZCTEOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 497.52, ALogP 3.26, HBA 8, HBD 1, PSA 103.12, QED 0.51
Compound (SMILES): CCCCN[C@H](CNCCC1CCCCCC1)Cc1c[nH]c2ccccc12
InChIKey: PEEBEGVGFMFKQC-QFIPXVFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 369.6, ALogP 5.42, HBA 2, HBD 3, PSA 39.85, QED 0.37
Compound (SMILES): CC(=O)OCC1Cc2c(-c3cc(N4CCCC4)ccn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: AFYQCDAMOAONNR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 569.5, ALogP 7.35, HBA 5, HBD 1, PSA 62.66, QED 0.25
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCN4CCN(CCO)CC4)cc1c23
InChIKey: CSYOPCOOJYZQHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylcholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 417.51, ALogP 2.83, HBA 6, HBD 1, PSA 65.9, QED 0.47
Compound (SMILES): COCC(=O)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIKey: NBMQTQKDSJIHLY-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human (His6)-SUMO tagged cGAS expressed in Escherichia coli BL21-codonPlus(DE3)-RIL by ATP-biofluorescence assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 313.18, ALogP 3.01, HBA 2, HBD 1, PSA 45.33, QED 0.93
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccccc3)nc3[nH]ncc23)n[nH]1
InChIKey: QSMMSVQLDJVETH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 320.36, ALogP 2.74, HBA 6, HBD 4, PSA 107.2, QED 0.45
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-n4ccnc4)cc3)nc(SCCO)nc12
InChIKey: ZREJXWSONCYAME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.52, ALogP 3.36, HBA 8, HBD 3, PSA 104.54, QED 0.3
Compound (SMILES): COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C(C)O)cc(-c4cnn(C5CC5)c4)c3F)c2c1
InChIKey: KKCORLIQMAQULG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 476.51, ALogP 4.79, HBA 7, HBD 2, PSA 97.86, QED 0.37
Compound (SMILES): CC1(C)COc2ccc(F)cc2C1=O
InChIKey: MHDYBKNTTRNOQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.21, ALogP 2.43, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CC(n1c(=O)n(-c2cc(OC(F)F)ccc2F)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21)C(C)(C)O
InChIKey: BKAVSBRSWFSSQI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in sf9 insect cell membrane assessed as reduction in 13C18-triolein product formation using 13C oleoyl-CoA as substrate by LC-MS/MS analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 569.6, ALogP 3.56, HBA 8, HBD 2, PSA 119.63, QED 0.45
Compound (SMILES): CCCn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: COEBUTIWSGFPNW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 765.71, ALogP 8.27, HBA 10, HBD 0, PSA 111.64, QED 0.12
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: ZPTDCEXITIQANM-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 473.6, ALogP 4.55, HBA 7, HBD 2, PSA 79.38, QED 0.37
Compound (SMILES): O=C(c1ccccc1)N(Cc1cccc(F)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: MGFNEEXJTRPKKG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 416.54, ALogP 5.18, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)CSCc2ccc(cc2)CSC1(C)C
InChIKey: SAYNLXAIIPDZPE-SIXPOYHZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1135.43
Compound (SMILES): CCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3cccc(C(=O)O)c3)cn2)C1
InChIKey: IDVOZBCJUVAIMF-OAQYLSRUSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: In Vitro DGAT2 Assay : For determination of IC50 values, the reactions were carried out in 384-well white Polyplates (Perkin Elmer) in a total volume of 20 μL. To 14 of compounds dissolved in 100% DMSO and spotted at the bottom of each well, 5 μL of 0.04% bovine serum albumin (BSA) (fatty acid free, Sigma Aldrich) was added and the mixture was incubated at room temperature for 20 minutes. To this mixture, 10 μL of hDGAT2 membrane fraction (0.01 mg/mL) diluted in 100 mM Hepes-NaOH, pH 7.4, 20 mM MgCl2 containing 200 nM methyl arachidonyl fluorophosphonate (Cayman Chemical; dried from ethyl acetate stock solution under argon gas and dissolved in DMSO as 5 mM stock) was added. After this mixture was preincubated at room temperature for 2 hours, DGAT2 reactions were initiated by the addition of 4 μL of substrates containing 30 μM [1-14C]decanoyl-CoA (custom-synthesized by Perkin Elmer, 50 mCi/mmol) and 125 μM 1,2-didecanoyl-sn-glycerol (Avanti Polar Lipids) dissolved in 12.5% acetone. The reaction mixtures were incubated at room temperature for 40 min and the reactions were stopped by addition of 5 μL of 1% H3PO4. After the addition of 45 μL MicroScint-E (Perkin-Elmer), plates were sealed with Top Seal-A covers (Perkin-Elmer) and phase partitioning of substrates and products was achieved using a HT-91100 microplate orbital shaker (Big Bear Automation, Santa Clara, Calif.).
Measurement: IC50 = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 476.53, ALogP 3.55, HBA 7, HBD 2, PSA 113.88, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: FVGJSILAVLVMDR-WRWYXSBISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 2676.17
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(CC(=O)NCCNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: ZZEWLUKGFOHQPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 10 mins by HTRF KinEASE-TK assay
Measurement: IC50 = 2397 nM (pChEMBL 5.619999885559082)
Descriptors: MW 855.88, ALogP 4.23, HBA 13, HBD 6, PSA 202.26, QED 0.06
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(=O)O)cc2-c2ccccc2)cc1
InChIKey: CMCODRNTEDJSBD-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 371.42, ALogP 2.29, HBA 5, HBD 2, PSA 101.29, QED 0.69
Compound (SMILES): [SeH]c1ccc2ccccc2c1
InChIKey: IQJJYODJNZMMAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 207.13
Compound (SMILES): C[C@H]1CN(Cc2ccc(N(C)C(=O)[C@H]3CC[C@H](Oc4ccc(F)cc4)CC3)cc2Cl)CCN1
InChIKey: KTJJPPAQCSUVSS-YDHSSHFGSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.02, ALogP 4.87, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): CCC(=O)c1n[nH]c2ccc(-c3ccccc3Cl)cc12
InChIKey: CSMYJUNXWBCYLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.75, ALogP 4.48, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): CNc1ncnc2c1ncn2C
InChIKey: GRDLXXJSRHDATN-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Binding affinity to GST-tagged YTHDC1 m6A-reader domain (unknown origin) using RRACH-containing methylated oligoRNA incubated for 3 hrs by HTRF assay
Measurement: IC50 = 306000 nM (pChEMBL 3.509999990463257)
Descriptors: MW 163.18, ALogP 0.4, HBA 5, HBD 1, PSA 55.63, QED 0.66
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4cncc(S(C)(=O)=O)c4)cc23)C1
InChIKey: QNCVOCKFPGVFIR-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 1214 nM (pChEMBL 5.920000076293945)
Descriptors: MW 431.54, ALogP 2.58, HBA 8, HBD 1, PSA 105.15, QED 0.66
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1C#C[Si](C)(C)[Si](C)(C)C
InChIKey: AFXGQWYMAPLRNO-VBKFSLOCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of FLAG-tagged full-length human recombinant DYRK1A (127 to 485 residues) expressed in Escherichia coli assessed as reduction in autophosphorylation at Ser97 residue by Western blot analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.69
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: UAKVBNLXSZQPJF-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 316.36, ALogP 4.8, HBA 4, HBD 2, PSA 62.83, QED 0.57
Compound (SMILES): N#Cc1cccc(-c2nc(N)nc3ccccc23)c1
InChIKey: LMYIAFWTRZFZGK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 246.27, ALogP 2.75, HBA 4, HBD 1, PSA 75.59, QED 0.72
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3c(F)cc(-c4cccc(C#N)c4)cc3F)c2=O)n[nH]c1=O
InChIKey: FXNWVBXHJQNLAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 503.39, ALogP 3.95, HBA 7, HBD 1, PSA 105.7, QED 0.42
Compound (SMILES): C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CNCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
InChIKey: GAKZRPWEFVVUIK-BGVLZMLFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 2.991 nM (pChEMBL 8.520000457763672)
Descriptors: MW 739.93, ALogP 6.18, HBA 7, HBD 2, PSA 124.7, QED 0.12