lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2cccc(-c3ccccc3)c2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KMKJWUUADBWQNO-ZGQIYWAASA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tagged mouse recombinant EphA2 (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 791.07, ALogP 9.4, HBA 6, HBD 3, PSA 125.7, QED 0.12
Compound (SMILES): COc1cc(N2C(=O)[C@@H](F)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](OC)CC2)cc(F)c1F
InChIKey: QLAULVXWCOEAAY-ACYIZFCASA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 568.6, ALogP 6.54, HBA 7, HBD 0, PSA 82.62, QED 0.26
Compound (SMILES): C=C[C@@]1(C)CC[C@H](C(=C)CN2CCN(C(=O)CCCCCCC(=O)NO)CC2)C[C@@H]1C(=C)Cn1cccn1
InChIKey: KHJRSHLCILPLCN-DURBRWELSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 525.74, ALogP 4.59, HBA 6, HBD 2, PSA 90.7, QED 0.16
Compound (SMILES): CC(C)N(C(=O)c1cc(-c2ccccc2)nc2ccccc12)C(C)C
InChIKey: LXECNSUVDZQPHW-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at LHCGR (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.45, ALogP 5.16, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): C[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C5CC5)c4)cc3Cl)CC2)COC[C@H]1O
InChIKey: DODPILFONLMLOQ-FGZHOGPDSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 in human PBMCs assessed as Ser935 dephosphorylation incubated for 90 mins
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 442.95, ALogP 2.48, HBA 8, HBD 1, PSA 71.58, QED 0.67
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCCCCCC(=O)NO)n2)s1
InChIKey: WQXODHHFTYPTME-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 15.59 nM (pChEMBL 7.809999942779541)
Descriptors: MW 662.76, ALogP 6.65, HBA 9, HBD 4, PSA 146.2, QED 0.07
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3CCN3CCCC3)c2=O)CC1)c1ccccc1
InChIKey: DPRMFPRXALZTND-JOCHJYFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 7233.5 nM (pChEMBL 5.139999866485596)
Descriptors: MW 491.64, ALogP 2.84, HBA 7, HBD 1, PSA 83.6, QED 0.52
Compound (SMILES): CCNS(=O)(=O)NC1CCN(c2ccc(F)cc2NC(=O)c2cn3ccnc3c(-c3c(F)cccc3OC)n2)CC1
InChIKey: GPFGBMNMNILZGH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 585.64, ALogP 3.35, HBA 8, HBD 3, PSA 129.96, QED 0.27
Compound (SMILES): COc1cc(-c2cccc(-c3cccc4c3cnn4-c3cc(OC)c(CN(C)[C@@H]4CCOC[C@@H]4O)c(OC)c3)c2Cl)cc(F)c1CN(C)[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: YKHSJBRIDPBEAS-RRSDHFCYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 801.36, ALogP 7.83, HBA 10, HBD 2, PSA 118.75, QED 0.12
Compound (SMILES): C/C(=C\Cc1c(O)ccc2c1OC(c1csc3ccccc13)CC2=O)C(=O)O
InChIKey: QPCYWYOFTWPCDP-WUXMJOGZSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 394.45, ALogP 4.89, HBA 5, HBD 2, PSA 83.83, QED 0.62
Compound (SMILES): COC(=O)/C=C/c1ccc(OCCOc2ccc(/C=C/C(=O)OC)cc2OC)c(OC)c1
InChIKey: HUEXHIFPSQOWLW-MKICQXMISA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using IPP as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 442.46, ALogP 3.53, HBA 8, HBD 0, PSA 89.52, QED 0.3
Compound (SMILES): Cc1ccc(Oc2nc3c(C)ccc(C)c3cc2C2NC(=O)c3ccccc3N2)cc1
InChIKey: FXBMBUIMZORNRT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.49, ALogP 5.81, HBA 4, HBD 2, PSA 63.25, QED 0.45
Compound (SMILES): CN(C(=O)Nc1ccc(F)c(Cl)c1)C1CCCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIKey: PTTWQPVEJMXILW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 435.83, ALogP 5.14, HBA 2, HBD 2, PSA 65.2, QED 0.59
Compound (SMILES): COCCOc1ccc2c(OCCCCCCCC(=O)NO)cc(=O)oc2c1
InChIKey: FLARIPIRNKBQOL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 393.44, ALogP 3.04, HBA 7, HBD 2, PSA 107.23, QED 0.23
Compound (SMILES): Cc1cc(NCc2cccc(S(C)(=O)=O)c2)n2nc(C)c(-c3ccc(O)c(F)c3)c2n1
InChIKey: JSKZFEWUTQFBKG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of Phosphatidylinositol 4-Kinase III beta (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.5, ALogP 3.87, HBA 7, HBD 2, PSA 96.59, QED 0.49
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ncccc4F)c3Cl)cn2)CC1
InChIKey: NCHBLCSANWBYRX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 472.98, ALogP 4.39, HBA 7, HBD 2, PSA 97.03, QED 0.57
Compound (SMILES): O[C@@H]1[C@H](O)C[Se][C@H]1n1cnc2c(NCc3cccc(Cl)c3)ncnc21
InChIKey: DWJFZQJVIDZVBG-AXAPSJFSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by microplate scintillation counter
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 424.75
Compound (SMILES): CNS(=O)(=O)NC1CCN(c2ccc(F)cc2NC(=O)c2cn3ccnc3c(-c3c(F)cccc3OC)n2)CC1
InChIKey: ZOQAQKCXNOQFTF-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 571.61, ALogP 2.96, HBA 8, HBD 3, PSA 129.96, QED 0.3
Compound (SMILES): COc1cc(-c2nn(C)c3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc23)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: NZVOCZPRQODGIP-UIOOFZCWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 738.29, ALogP 5.38, HBA 10, HBD 4, PSA 140.66, QED 0.12
Compound (SMILES): COc1cc2nc(-c3ccccc3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: QXQLLFWRBCINII-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 454.57, ALogP 5.39, HBA 6, HBD 1, PSA 59.51, QED 0.4
Compound (SMILES): N[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cccc(NC(=O)c4cnccc4O)c3Cl)cn1)CC2
InChIKey: LJZLQBJCDJYZED-HHHXNRCGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 559.1, ALogP 5.48, HBA 8, HBD 3, PSA 117.26, QED 0.29
Compound (SMILES): COc1cccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)C[C@@H](C)c5ccccc5)CC4)cnc32)c1
InChIKey: UFYUKKDJNYHRRR-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 120.9 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.6, ALogP 3.74, HBA 7, HBD 1, PSA 89.59, QED 0.42
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1[Se]C[C@@H](O)[C@H]1O
InChIKey: CYKOUFSCQZBWBH-TWOGKDBTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by microplate scintillation counter
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 334.62
Compound (SMILES): Cc1cccnc1C(=O)Nc1cccc(Sc2cnc(N3CCC(C)(N)CC3)cn2)c1Cl
InChIKey: RCTFTEZCJGVUEQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 469.01, ALogP 4.55, HBA 7, HBD 2, PSA 97.03, QED 0.57
Compound (SMILES): CC(=O)O[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: TTYAMVIDEYZRJI-PTPZFQRBSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 566.58, ALogP 6.45, HBA 7, HBD 0, PSA 90.46, QED 0.26
Compound (SMILES): O=C(N1CC2(CC(Cc3cn[nH]c3C(F)(F)F)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIKey: PFFZCLKOQQPASJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 2-arachidonoylglycerol as substrate assessed as reduction in substrate hydrolysis by measuring arachidonic acid formation preincubated for 15 mins followed by substrate addition and measured after 30 mins by triple quadrupole mass spectrometric analysis
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 475.52, ALogP 3.61, HBA 5, HBD 1, PSA 82.94, QED 0.73
Compound (SMILES): O=C1CCC(N2Cc3cccc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: STQBVRVNAOULKH-LUTIACGYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): CC(=O)N1/C(=C/Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIKey: IUNBJFBKQALXEL-MHWRWJLKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 346.31, ALogP 4.21, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@H]1C[C@@H](O)C1
InChIKey: VFHWNTMVFBGDCN-SCTDOJESSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 711.26, ALogP 5.66, HBA 10, HBD 4, PSA 131.79, QED 0.12
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2nnc(N)s2)cc1OC
InChIKey: AYZCXUZFWQDAMB-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 315 nM (pChEMBL 6.5)
Descriptors: MW 345.38, ALogP 2.18, HBA 8, HBD 2, PSA 104.29, QED 0.73
Compound (SMILES): CC(=O)N1/C(=C/Nc2cccc(Oc3ccccc3)c2)C(=O)c2ccccc21
InChIKey: NJLKGZWXIGYFFH-PXLXIMEGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.41, ALogP 4.98, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3ccc4cc(C(=O)N(C)C)n(C(C)C)c4c3)n2)ccc1N1CCN(C(C)C)CC1
InChIKey: JKPKWVGOJCUFOI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 612.75, ALogP 5.92, HBA 8, HBD 2, PSA 98.63, QED 0.23
Compound (SMILES): CCN(CC(F)(F)F)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VAHPXTJQSWECIC-CXAGYDPISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5-HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 377.41, ALogP 3.45, HBA 2, HBD 1, PSA 39.34, QED 0.89
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1[Se]C[C@@H](O)[C@H]1O
InChIKey: FQJQDZOCHXVCJS-NVMQTXNBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by microplate scintillation counter
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 348.65
Compound (SMILES): C/C(=C\Cc1cccc2c1OC(c1ccc(Br)c3ccccc13)CC2=O)C(=O)O
InChIKey: XPTBYJKFISSLFG-NTEUORMPSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.32, ALogP 5.88, HBA 3, HBD 1, PSA 63.6, QED 0.5
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(C4=C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: ITKMEHIIJSOLLY-VCUSLETLSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 626.67, ALogP 4.1, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN(C)C6CCC(CC(=O)O)CC6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN(C)[C@@H]1CCOC[C@@H]1O
InChIKey: MOLJCQOSAUEJJZ-CCBSUOHASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 798.38, ALogP 7.48, HBA 11, HBD 2, PSA 131.64, QED 0.12
Compound (SMILES): COc1ccc2cc(-c3cc4ccccc4o3)ncc2c1OC
InChIKey: XSIBQEROLURJHE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.33, ALogP 4.67, HBA 4, HBD 0, PSA 44.49, QED 0.55
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN[C@H]6C[C@@H](O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC(C(=O)O)C1
InChIKey: BYNDCBFNGRNKOG-GUOBSTCESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 684.19, ALogP 5.56, HBA 10, HBD 3, PSA 131.2, QED 0.15
Compound (SMILES): Cn1ccc(-c2nc(C(=O)Nc3cc(F)ccc3N3CCC(NS(N)(=O)=O)CC3)cn3ccnc23)c1
InChIKey: NSSKCZFEYWSZQW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 512.57, ALogP 1.89, HBA 8, HBD 3, PSA 139.65, QED 0.36
Compound (SMILES): COc1ncc(N2C(=O)[C@@H](F)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](OC)CC2)cc1F
InChIKey: RIMDREDKQKKGAQ-ACYIZFCASA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 551.59, ALogP 5.8, HBA 8, HBD 0, PSA 95.51, QED 0.3
Compound (SMILES): NC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c1
InChIKey: ZGBASMOEHPSCHY-BDTNDASRSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV-1 NL4-3 monomeric capsid protein
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 617.53, ALogP 5.65, HBA 5, HBD 2, PSA 102.9, QED 0.25
Compound (SMILES): CC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)cn(CCCCCC(=O)NO)c1C
InChIKey: DJBVOGNWDOHTSC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells incubated for 72 hrs by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 373.41, ALogP 3.64, HBA 6, HBD 2, PSA 114.47, QED 0.23
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(CCn3c4ccccc4c4ccccc43)o2)cc1
InChIKey: ZPUSURIUINRLAW-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of hog pancreatic alpha-amylase using soluble starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by absorbance based analysis
Measurement: IC50 = 61540 nM (pChEMBL 4.210000038146973)
Descriptors: MW 472.57, ALogP 5.55, HBA 7, HBD 1, PSA 82.18, QED 0.28
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cc(F)ccc2N2CCC(CCNS(N)(=O)=O)CC2)cn2ccnc12
InChIKey: VJQXUNWIMKWOAU-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.64, ALogP 3.33, HBA 8, HBD 3, PSA 143.95, QED 0.27
Compound (SMILES): C1=CN(c2ccccc2)CC(CNc2ccc(Oc3ccncc3)cc2)=C1
InChIKey: BVEHEROAWCBPSS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF receptor (unknown origin)
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 355.44, ALogP 5.25, HBA 4, HBD 1, PSA 37.39, QED 0.66
Compound (SMILES): CCCN1CCN(c2nnc(-n3cccc3CNc3ccc(OC)c(OC)c3)s2)CC1
InChIKey: OYMFISVHFVLVMZ-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 442.59, ALogP 3.49, HBA 9, HBD 1, PSA 67.68, QED 0.54
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: XKJZHVBKGAFDJB-NSZQCQKISA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1859.1
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCC(F)(F)CC1
InChIKey: DKOPTDGSKGKLTJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 502.61, ALogP 4.29, HBA 8, HBD 1, PSA 86.54, QED 0.51
Compound (SMILES): CN1CCN(c2nnc(-n3cccc3CNCc3ccc(F)cc3)s2)CC1
InChIKey: NFNPEAASDGGYRE-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 5560 nM (pChEMBL 5.25)
Descriptors: MW 386.5, ALogP 2.51, HBA 7, HBD 1, PSA 49.22, QED 0.71
Compound (SMILES): COc1cc2nc(C#N)nc(NCC3CCN(C)CC3)c2cc1OC
InChIKey: QYSJCUCYFALERS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 2431 nM (pChEMBL 5.610000133514404)
Descriptors: MW 341.42, ALogP 2.27, HBA 7, HBD 1, PSA 83.3, QED 0.89
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccc(CO[N+](=O)[O-])cc2)cc1
InChIKey: PJEXCURTCZYDMC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 500.51, ALogP 3.98, HBA 8, HBD 2, PSA 146.68, QED 0.19
Compound (SMILES): COc1ccc2cc(-c3ccc(C(=O)Nc4ccccc4)cc3)ncc2c1O
InChIKey: WVYVNBUVIYZVNA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 370.41, ALogP 4.87, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1C[C@H](F)C(=O)N1c1ccc(F)c(F)c1)n2[C@H]1CC[C@H](O)CC1
InChIKey: GHSPKSUJZGNCRJ-JNLMMFOCSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 524.54, ALogP 5.88, HBA 6, HBD 1, PSA 84.39, QED 0.36
Compound (SMILES): COc1ccc2cc(-c3ccccc3)ncc2c1OC
InChIKey: MNJCTXIKSFCWJW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): CCN(CC)P(=O)(C(O)c1ccc(OCCOc2ccc(C(O)P(=O)(N(CC)CC)N(CC)CC)cc2OC)c(OC)c1)N(CC)CC
InChIKey: UGUSRFKESQWGBH-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using IPP as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 2471 nM (pChEMBL 5.610000133514404)
Descriptors: MW 714.82, ALogP 6.9, HBA 8, HBD 2, PSA 124.48, QED 0.09
Compound (SMILES): CCCCOc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)c2ccccc2c1
InChIKey: BRJYXOGWIXEWFQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 467.49, ALogP 6.78, HBA 4, HBD 1, PSA 56.15, QED 0.3
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cc(F)ccc2N2CCC(NS(N)(=O)=O)CC2)cn2ccnc12
InChIKey: RIAYACGATFTEMH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 557.58, ALogP 2.7, HBA 8, HBD 3, PSA 143.95, QED 0.32
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc4c(c3)CCO4)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: RVVNKKBOWPTVNS-YQNORIIPSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 544.63, ALogP 6.19, HBA 7, HBD 0, PSA 82.62, QED 0.3
Compound (SMILES): CC[C@@H]1CCN(CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIKey: XUXBACQLMYJEOX-LLVKDONJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 371.43, ALogP 0.99, HBA 5, HBD 2, PSA 89.95, QED 0.81
Compound (SMILES): COc1ccc(CNCc2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1OC
InChIKey: XVGHRNUIBLNYFN-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 428.56, ALogP 2.39, HBA 9, HBD 1, PSA 67.68, QED 0.59
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCC(F)(F)C1
InChIKey: BACWJOQHWZTVKP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 488.58, ALogP 3.9, HBA 8, HBD 1, PSA 86.54, QED 0.53
Compound (SMILES): COc1ccc(NCc2cccn2-c2nnc(NC(=O)c3cccc(F)c3)s2)cc1OC
InChIKey: PQFVHBQRKFUZOI-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 453.5, ALogP 4.35, HBA 8, HBD 2, PSA 90.3, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3ccc4cc(C(=O)NC)n(C(C)C)c4c3)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: UDPWPXZXKGRTFG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 600.7, ALogP 4.81, HBA 9, HBD 3, PSA 116.65, QED 0.23
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3Cc4ccccc4C3)n3cnnc3c2c1
InChIKey: UWJRZAUFZQKTMN-UHFFFAOYSA-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 preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 464.53, ALogP 4.98, HBA 7, HBD 2, PSA 95.65, QED 0.38
Compound (SMILES): COc1ccccc1NCc1cccn1-c1nnc(N2CCN(C)CC2)s1
InChIKey: OGNQNAWERPLOBK-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 384.51, ALogP 2.7, HBA 8, HBD 1, PSA 58.45, QED 0.71
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2COc3cc(F)ccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: OIYSQHUALQGVNP-ATIYNZHBSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 472.56, ALogP 5.17, HBA 5, HBD 0, PSA 58.56, QED 0.52
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: UNLJYDQMMAMQCI-UOZFTJLZSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.69, ALogP 4.19, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cc(F)ccc2N2CCC(NS(N)(=O)=O)CC2)cnc1N
InChIKey: ZGXLEIKSUBXKAB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 533.56, ALogP 2.03, HBA 8, HBD 4, PSA 165.56, QED 0.36
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cc(F)ccc2N2CCN(C)CC2)cn2ccnc12
InChIKey: MRHGSHLGOPIFKE-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 478.5, ALogP 3.69, HBA 7, HBD 1, PSA 75, QED 0.47
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cc(F)ccc2N2CCC(NS(N)(=O)=O)CC2)co1
InChIKey: HQCCRVZHJHFDIU-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 507.52, ALogP 2.64, HBA 7, HBD 3, PSA 139.79, QED 0.45
Compound (SMILES): CCNc1nc(Cl)nc2c1ncn2[C@@H]1[Se]C[C@@H](O)[C@H]1O
InChIKey: FDPRUZUIUXWGHW-VISXPRAWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by microplate scintillation counter
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 362.68
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2ccccc2[nH]1)NC1CCCCC1
InChIKey: UMHLQZZYEINYED-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis/FLAG-tagged full-length recombinant human HDAC1 (1 to 482 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 448.52, ALogP 3.38, HBA 4, HBD 4, PSA 114.53, QED 0.33
Compound (SMILES): CC1(N2CCC(c3cc4c(cnn4-c4cnn(C(F)F)c4)cc3Cl)CC2)COC1
InChIKey: MJFSAICLTRGVQR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 in human PBMCs assessed as Ser935 dephosphorylation incubated for 90 mins
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 421.88, ALogP 4.24, HBA 6, HBD 0, PSA 48.11, QED 0.63
Compound (SMILES): C/C(=C\Cc1c(O)ccc2c1OC(c1cccs1)CC2=O)C(=O)O
InChIKey: CUQBIZMLDPRMTM-ONNFQVAWSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 344.39, ALogP 3.73, HBA 5, HBD 2, PSA 83.83, QED 0.83
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cc(F)ccc2N2CCC(N)CC2)cn2ccnc12
InChIKey: DXFKUTHAEICWQN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 8856 nM (pChEMBL 5.050000190734863)
Descriptors: MW 478.5, ALogP 3.86, HBA 7, HBD 2, PSA 97.78, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2ccc(N3CCN(C)CC3)s2)cc1OC
InChIKey: PDJCPMIKTCCNMJ-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 426.54, ALogP 3.56, HBA 7, HBD 1, PSA 58.97, QED 0.65
Compound (SMILES): COCC12CC(n3cc(-n4ncc5cc(Cl)c(N6CCN(C7(C)COC7)CC6)cc54)cn3)(C1)C2
InChIKey: USSMAMRZWCSITF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 in human PBMCs assessed as Ser935 dephosphorylation incubated for 90 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 483.02, ALogP 3.31, HBA 8, HBD 0, PSA 60.58, QED 0.54
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(-c2ccccc2)nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)n1
InChIKey: GKNGOMHLQYUBJP-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 incubated for 1 hr in presence of biotin-dUTP by ELISA
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 567.72, ALogP 5.9, HBA 8, HBD 1, PSA 108.21, QED 0.28
Compound (SMILES): CN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIKey: ZOGVHAJBIUZCJV-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 437.81, ALogP 4.33, HBA 3, HBD 2, PSA 74.43, QED 0.63
Compound (SMILES): O=C(CCCCCCNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1)NO
InChIKey: ZBUVKZFJRCJJKF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 15.59 nM (pChEMBL 7.809999942779541)
Descriptors: MW 682.75, ALogP 7.02, HBA 9, HBD 4, PSA 146.2, QED 0.06
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccc2ccccc2n1
InChIKey: SCRWACFWFJCVQP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis/FLAG-tagged full-length recombinant human HDAC1 (1 to 482 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 434.5, ALogP 2.91, HBA 5, HBD 3, PSA 111.63, QED 0.41
Compound (SMILES): Cc1cn(-c2cc(NC(=O)CCc3ccccc3)cc(C(F)(F)F)c2)cn1
InChIKey: CJIYGPRRLULEMD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 373.38, ALogP 4.77, HBA 3, HBD 1, PSA 46.92, QED 0.7
Compound (SMILES): COc1ccc2nc(-c3ccccc3)ccc2c1O
InChIKey: KLQIYHFJNSWJMU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.28, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): COc1ccc(-n2c(C)cc3c(=O)n(CC4(O)CCN(C(=O)C[C@@H](C)c5ccccc5)CC4)cnc32)cc1
InChIKey: LEBVKCZVNXZMPI-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 514.63, ALogP 4.05, HBA 7, HBD 1, PSA 89.59, QED 0.4
Compound (SMILES): C#CCN(C)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: NTIBYWGZNANJNM-RDTXWAMCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5-HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 319.41, ALogP 2.13, HBA 2, HBD 1, PSA 39.34, QED 0.86
Compound (SMILES): COc1cc2nc(CN)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: HBYBXXAIGPOFGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 1408 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.52, ALogP 3.18, HBA 7, HBD 2, PSA 85.53, QED 0.62
Compound (SMILES): COc1cc2nc(C#N)nc(NC3CCOCC3)c2cc1OC
InChIKey: SIBIEKBNDSBXHC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 4899 nM (pChEMBL 5.309999942779541)
Descriptors: MW 314.35, ALogP 2.11, HBA 7, HBD 1, PSA 89.29, QED 0.92
Compound (SMILES): COc1cccc(N/C=C2\C(=O)c3ccccc3N2C(C)=O)c1
InChIKey: NQBJRAFZQQDFLA-GZTJUZNOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 308.34, ALogP 3.2, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC(C)(C(=O)O)C1
InChIKey: ZPKBGLSXFSMCKT-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 725.25, ALogP 5.71, HBA 10, HBD 3, PSA 140.07, QED 0.14
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RLSJLSGFTISVJI-JOLKCJJASA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tagged mouse recombinant EphA2 (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 759.97, ALogP 7.64, HBA 8, HBD 3, PSA 168.84, QED 0.1
Compound (SMILES): COc1cc(Nc2nc(N3CCN(c4ncc(C(=O)NO)cn4)CC3)ncc2Cl)cc(OC)c1
InChIKey: UWNMQSXTDFGZFL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) measured after 30 mins by fluorescence based assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 486.92, ALogP 2.13, HBA 11, HBD 3, PSA 137.86, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(NC(=O)Cc3c(Cl)cccc3Cl)cc(C(F)(F)F)c2)cn1
InChIKey: YOIUDZWNGKXRJQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.24, ALogP 5.69, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): NC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)c1
InChIKey: YKGJDWVDTXLLOC-MHZLTWQESA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV-1 NL4-3 monomeric capsid protein
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 526.54, ALogP 4.96, HBA 4, HBD 4, PSA 121.1, QED 0.23
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN(C)C67CCC(C(=O)O)(CC6)CC7)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN(C)[C@H]1C[C@@H](O)C1
InChIKey: WVOLQXBOQHCRSO-AOOHQKDBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 780.37, ALogP 8, HBA 10, HBD 2, PSA 122.41, QED 0.12
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N)cc3)nn2C(N)=S)cc(OC)c1OC
InChIKey: MPUIHRHHZYQFGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 384.46, ALogP 2.92, HBA 7, HBD 2, PSA 97.55, QED 0.52