lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3cccnc3)c2=O)CC1)c1ccccc1
InChIKey: WNHIBZLIGOALPQ-HXUWFJFHSA-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 = 567.8 nM (pChEMBL 6.25)
Descriptors: MW 471.56, ALogP 3.13, HBA 7, HBD 1, PSA 93.25, QED 0.47
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ncccc4Cl)c3Cl)cn2)CC1
InChIKey: MHCVHXTURDEMQR-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 489.43, ALogP 4.9, HBA 7, HBD 2, PSA 97.03, QED 0.53
Compound (SMILES): N#C[C@@]1(c2ccc3c(NC(=O)c4ccc(Nc5ncccn5)cc4)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MMZDMPRQGJWQQQ-UYCVCSCRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant RdRp preincubated with enzyme for 15 mins followed by single stranded polyribonucleotide template and NTPs addition and measured after 2 hrs by fluorescence spectrometric analysis
Measurement: IC50 = 32.38 nM (pChEMBL 7.489999771118164)
Descriptors: MW 488.46, ALogP 0.35, HBA 12, HBD 5, PSA 190.81, QED 0.25
Compound (SMILES): CCCCCCCCCCCCNC(=S)NCCCC[C@H](NS(C)(=O)=O)C(=O)N[C@H](C)C(=O)NCCCCNC(=N)N
InChIKey: HDNKBBZPVPGWOZ-RPWUZVMVSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of C-terminal His-tagged SIRT2 (50 to 356 residues) (unknown origin) using Ac-Glu-Thr-Asp-Lys(Myr)-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 634.96, ALogP 2.34, HBA 6, HBD 8, PSA 190.33, QED 0.03
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(CCn3c4ccccc4c4ccccc43)o2)c1
InChIKey: RLYOFMHAWOWNHM-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 = 81230 nM (pChEMBL 4.090000152587891)
Descriptors: MW 442.54, ALogP 5.46, HBA 6, HBD 1, PSA 72.95, QED 0.34
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(CN)cc3)c2=O)CC1)c1ccccc1
InChIKey: OEEYJYWYXVHFCQ-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 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 499.62, ALogP 3.19, HBA 7, HBD 2, PSA 106.38, QED 0.41
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(-c2ccncc2)nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)n1
InChIKey: GMCCRRNTASNUFB-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 568.7, ALogP 5.3, HBA 9, HBD 1, PSA 121.1, QED 0.3
Compound (SMILES): CCCOc1ccc2c(OCCCCCCCC(=O)NO)cc(=O)oc2c1
InChIKey: WLQZXUQQDSCMRW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 377.44, ALogP 3.81, HBA 6, HBD 2, PSA 98, QED 0.25
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(-c2cccnc2)nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)n1
InChIKey: IZVXMKATRNWVQD-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 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 569.69, ALogP 4.54, HBA 9, HBD 2, PSA 147.12, QED 0.31
Compound (SMILES): O=C(N1CC2(CC(Cc3cc(C4(C(F)(F)F)CC4)[nH]n3)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIKey: VQSFWJTWVQYBPA-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 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 515.58, ALogP 4.18, HBA 5, HBD 1, PSA 82.94, QED 0.65
Compound (SMILES): Cc1cn(-c2cc(NC(=O)Cc3ccccc3C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIKey: KHHLGHGPSGLOPI-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.35, ALogP 5.4, HBA 3, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1S(=O)(=O)Nc1ccccc1F
InChIKey: PJTNASISQMTWJY-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 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 595.68, ALogP 4.67, HBA 9, HBD 2, PSA 131.76, QED 0.25
Compound (SMILES): COc1ccc(-c2cccc(C#N)c2)c2cn(C3(C(=O)NCC(C)C)CC3)nc12
InChIKey: RJVNOIQPWFWWMT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3'5'-AMP as substrate incubated for 1 hrs by fluorescence polarization assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 388.47, ALogP 3.84, HBA 5, HBD 1, PSA 79.94, QED 0.7
Compound (SMILES): COc1ccc(NCc2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1OC
InChIKey: QKCIZEYOXJNTHO-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 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 414.54, ALogP 2.71, HBA 9, HBD 1, PSA 67.68, QED 0.64
Compound (SMILES): O[C@@H]1[C@H](O)C[Se][C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: BRZVTTVFQPIPQO-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 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 516.2
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H]3COc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)cn1
InChIKey: DPEDZHZCLRBPSO-QFQXNSOFSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497.53, ALogP 4.31, HBA 7, HBD 0, PSA 80.68, QED 0.41
Compound (SMILES): COc1cccc(NCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c1
InChIKey: POCJODWEIQTJMW-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 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.51, ALogP 2.7, HBA 8, HBD 1, PSA 58.45, QED 0.71
Compound (SMILES): COc1cc(NC(=O)c2ccc(-n3cc(CNC(=O)CC4(CC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CCCC4)nn3)cc2)cc(C(F)(F)F)c1
InChIKey: JMVXKTKJAQFIPN-UHFFFAOYSA-N
Target: D-dopachrome decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P30046
Assay: Non-competitive inhibition of DDT (unknown origin) using pyruvic acid as substrate incubated for 10 mins by absorbance based analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 814.78, ALogP 4.54, HBA 11, HBD 4, PSA 210.79, QED 0.15
Compound (SMILES): COc1cc(NC(=O)c2ccc(-n3cc(C(=O)NCc4cccc(C)c4)nn3)cc2)cc(C(F)(F)F)c1
InChIKey: VUSNTOBMJRWOIA-UHFFFAOYSA-N
Target: D-dopachrome decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P30046
Assay: Non-competitive inhibition of DDT (unknown origin) using pyruvic acid as substrate incubated for 10 mins by absorbance based analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.49, ALogP 4.79, HBA 6, HBD 2, PSA 98.14, QED 0.37
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cc(F)ccc2N2CCC(N(C)S(N)(=O)=O)CC2)cn2ccnc12
InChIKey: QZVKPFJWSIRLEL-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 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 571.61, ALogP 3.04, HBA 8, HBD 2, PSA 135.16, QED 0.35
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5c(c4)CC(=O)N5)CC3)ccc2o1
InChIKey: KADXEGVFWOSNCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1AR (unknown origin) by Ultra Lance assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 404.47, ALogP 2.39, HBA 5, HBD 2, PSA 91.81, QED 0.68
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ncccc4O)c3Cl)cn2)CC1
InChIKey: QIKPHMOPZLKGQS-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 470.99, ALogP 3.95, HBA 8, HBD 3, PSA 117.26, QED 0.51
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](Cc2c[nH]cn2)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: TVVGUKAUVJOAHC-ZPARYWOESA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1868.12
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC(C(=O)O)C1
InChIKey: UHYWCOXREPJGGK-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 711.22, ALogP 5.32, HBA 10, HBD 3, PSA 140.07, QED 0.15
Compound (SMILES): CCc1nc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)cc(C)cc2c2nccn12
InChIKey: IOZPQDWKSRTTFI-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant in human MDA-MB-453 cells using PIP2 as substrate pre-incubated for 15 mins followed by substrate addition and measured for 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 409.88, ALogP 4.67, HBA 6, HBD 2, PSA 92.41, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(N)n(C(=O)c3ccc(OC)c(OC)c3)n2)cn1
InChIKey: QYRFFUZUTVYXEX-UHFFFAOYSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of recombinant human semen PSA using Mu-HSSKLQAMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence based assay
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.37, ALogP 2.24, HBA 8, HBD 1, PSA 101.49, QED 0.75
Compound (SMILES): COc1cccc(OCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c1
InChIKey: QIAZRRAJZGCQCW-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 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 385.49, ALogP 2.67, HBA 8, HBD 0, PSA 55.65, QED 0.65
Compound (SMILES): O=C(O)/C=C/Cc1c(O)ccc2c1OC(c1ccc(O)cc1)CC2=O
InChIKey: FYPYGAJQXLJRBQ-HNQUOIGGSA-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 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 340.33, ALogP 2.99, HBA 5, HBD 3, PSA 104.06, QED 0.74
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4ccc(C#N)cc4)ccnc23)cc1F
InChIKey: GHMGPHBXNMMXOF-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 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 387.42, ALogP 4.34, HBA 6, HBD 1, PSA 75.24, QED 0.55
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ncccc4C(F)(F)F)c3Cl)cn2)CC1
InChIKey: WQKMLJCVCVABOO-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 = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 522.98, ALogP 5.26, HBA 7, HBD 2, PSA 97.03, QED 0.47
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2Cc3ccccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: NUSPCNSRGWNZOD-AZGAKELHSA-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 438.58, ALogP 5.2, HBA 4, HBD 0, PSA 49.33, QED 0.56
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4c(Cl)cccc4Cl)c3c2)[nH]n1)NO
InChIKey: QDZSPZAGUMSAMI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 0.844 nM (pChEMBL 9.069999694824219)
Descriptors: MW 529.43, ALogP 5.57, HBA 6, HBD 4, PSA 124.93, QED 0.11
Compound (SMILES): COc1ccc2cc(-c3ccc(C(F)(F)F)cc3)ncc2c1O
InChIKey: WRQGAWDLFWGMGT-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 = 15290 nM (pChEMBL 4.820000171661377)
Descriptors: MW 319.28, ALogP 4.63, HBA 3, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): O=C1CCC(N2Cc3cc(C4=C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)ccc3C2=O)C(=O)N1
InChIKey: MFIRTWGENGZXDW-JKSFWZLDSA-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): Cc1cnc(C(=O)N2C[C@@H]3COc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)s1
InChIKey: LFWCEAVXBWZYKA-AUSIDOKSSA-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 487.56, ALogP 4.67, HBA 7, HBD 0, PSA 71.45, QED 0.42
Compound (SMILES): O=C(CSc1nnc(CCn2c3ccccc3c3ccccc32)o1)Nc1ccccc1
InChIKey: GNQONVMLARRZAR-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 = 56160 nM (pChEMBL 4.25)
Descriptors: MW 428.52, ALogP 5.15, HBA 6, HBD 1, PSA 72.95, QED 0.36
Compound (SMILES): Cc1cc(C(=O)N2C[C@@H]3CCc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)nn1C
InChIKey: IQBQPKYTEMWHQG-BKMJKUGQSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 482.56, ALogP 4.5, HBA 6, HBD 0, PSA 67.15, QED 0.43
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3CCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: PKONKNHSBJDUPS-ZVOVDXHFSA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 520.58, ALogP 6.58, HBA 6, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): NS(=O)(=O)NC1CCN(c2ccc(F)cc2NC(=O)c2cn3ccnc3c(-c3ccoc3)n2)CC1
InChIKey: ZBMLGKRAVNVDPT-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 499.53, ALogP 2.14, HBA 8, HBD 3, PSA 147.86, QED 0.37
Compound (SMILES): O=C1/C(=C\NCc2ccccc2)Nc2ccccc21
InChIKey: PGIBPBJBVVNZPD-RVDMUPIBSA-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 = 12920 nM (pChEMBL 4.889999866485596)
Descriptors: MW 250.3, ALogP 2.93, HBA 3, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1cc(C(O)P(=O)(N(C)C)N(C)C)ccc1OCCOc1ccc(C(O)P(=O)(N(C)C)N(C)C)cc1OC
InChIKey: SLAYFBNOPWLFEO-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 = 5543 nM (pChEMBL 5.260000228881836)
Descriptors: MW 602.61, ALogP 3.78, HBA 8, HBD 2, PSA 124.48, QED 0.23
Compound (SMILES): COc1cc2nc(C#N)nc(OC3CCN(C)CC3)c2cc1OC
InChIKey: AWHKZBXZQPXJIW-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 = 2521 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.37, ALogP 1.99, HBA 7, HBD 0, PSA 80.5, QED 0.85
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccn(-c3ccccc3)n2)c1
InChIKey: AHSULABMWQXHMG-UHFFFAOYSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 413.49, ALogP 3.02, HBA 7, HBD 0, PSA 72.08, QED 0.5
Compound (SMILES): O=C1CCC(N2Cc3cc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)ccc3C2=O)C(=O)N1
InChIKey: MFIRTWGENGZXDW-WIIYFNMSSA-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): CC1(N2CCN(c3cc4c(cnn4-c4cnn(-c5ncc(F)cn5)c4)cc3Cl)CC2)COC1
InChIKey: SREZIHXLKKNUCJ-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 468.92, ALogP 2.7, HBA 9, HBD 0, PSA 77.13, QED 0.46
Compound (SMILES): CCNC(=O)Cn1cc(CN2CCC(Nc3nc(Oc4c(C)cc(/C=C/C#N)cc4C)c4ccsc4n3)CC2)nn1
InChIKey: BZRBHYSXOAJDCB-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation incubated for 2 hrs in presence of template and viral nucleotides by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 571.71, ALogP 4.44, HBA 11, HBD 2, PSA 133.88, QED 0.26
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccsc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RXNBRDCWNSCYBF-WWLBFGBKSA-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 721, ALogP 7.8, HBA 7, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): CC(=O)N1/C(=C/Nc2cccc(Cc3ccccc3)c2)C(=O)c2ccccc21
InChIKey: UZTDRGCQDQAMHI-XQNSMLJCSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.44, ALogP 4.78, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cn1ccc(C(=O)N2C[C@@H]3CCc4ccccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)n1
InChIKey: JKZNWYLSCFXDCS-WIOPSUGQSA-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 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 450.55, ALogP 4.05, HBA 6, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4cc5c(cc4F)NC(=O)C5)CC3)ccc2o1
InChIKey: SUIGBMXFUXYLGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1AR (unknown origin) by Ultra Lance assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 422.46, ALogP 2.53, HBA 5, HBD 2, PSA 91.81, QED 0.66
Compound (SMILES): Cn1nc(NS(C)(=O)=O)c2cccc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIKey: FEJZYRYUAMXYAN-ZRBLBEILSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 721.66, ALogP 5.81, HBA 8, HBD 2, PSA 123.8, QED 0.19
Compound (SMILES): O=C(CCCCCCCCCCCc1cccc(O)c1)NO
InChIKey: ZLCWJERMAFBHHT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 307.43, ALogP 4.34, HBA 3, HBD 3, PSA 69.56, QED 0.31
Compound (SMILES): Cc1cn(-c2cc(NC(=O)Cc3ccc(Cl)cc3Cl)cc(C(F)(F)F)c2)cn1
InChIKey: NSWIAZDCCONHPX-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.24, ALogP 5.69, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(-c2cccnc2)nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)n1
InChIKey: MZGFIGGKNCYEAZ-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 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 533.64, ALogP 4.99, HBA 8, HBD 2, PSA 130.05, QED 0.32
Compound (SMILES): CC1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C(F)F)(C5)C6)c4)cc3Cl)CC2)COC1
InChIKey: GKWGAEABTCYHNM-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 488.97, ALogP 3.93, HBA 7, HBD 0, PSA 51.35, QED 0.54
Compound (SMILES): CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2cccnc2s1
InChIKey: QFIWQXBAKREPTL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 376.42, ALogP 2.89, HBA 8, HBD 2, PSA 110.28, QED 0.72
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c(-c3ccc4nc[nH]c4n3)[nH]2)cc1
InChIKey: ZEJKNQFSGACSJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 337.39, ALogP 4.68, HBA 3, HBD 2, PSA 70.25, QED 0.5
Compound (SMILES): O=C(Cc1ccc(C(=O)NO)cc1)Nc1ccc2ncnc(Nc3ccc(Cl)c(F)c3)c2c1
InChIKey: VPLYAOZWLRLLJX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 465.87, ALogP 4.47, HBA 6, HBD 4, PSA 116.24, QED 0.25
Compound (SMILES): COCC[C@@H]1CNC(=O)[C@@H](C)c2c1[nH]c1c(Cl)c(Cl)cc(NCCO)c21
InChIKey: PWDBRXFRGCWEHS-VHSXEESVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of full length his-tagged human recombinant cGAS extracted from Escherichia coli BL21 (DE3) incubated for 3 hrs by rapidfire 365 mass spectrometry analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.31, ALogP 3.23, HBA 4, HBD 4, PSA 86.38, QED 0.6
Compound (SMILES): O=C(CCCCCN1C(=O)c2ccccc2NC(=O)c2cc3ccccc3cc21)NO
InChIKey: OSEPDHYOBRCFRP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using R-H-K(Ac)-K(Ac)-AFC as fluoregenic substrate by fluorescence based analysis
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 417.47, ALogP 4.12, HBA 4, HBD 3, PSA 98.74, QED 0.32
Compound (SMILES): CCCCOc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ccn1
InChIKey: NSZANWUFCLMWRO-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.42, ALogP 5.03, HBA 5, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2cccc(CO[N+](=O)[O-])c2)cc1
InChIKey: KNYKIGOPJVZUBD-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 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 500.51, ALogP 3.98, HBA 8, HBD 2, PSA 146.68, QED 0.19
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1S(=O)(=O)Nc1ccccc1
InChIKey: IYLOIWOVEQVPDA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 577.69, ALogP 4.53, HBA 9, HBD 2, PSA 131.76, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2cccc(Cl)n2)cc1OC
InChIKey: QTYXLRUBFCPHKY-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 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 357.8, ALogP 3.8, HBA 5, HBD 1, PSA 65.38, QED 0.71
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](Cc2ccc(O)cc2)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](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: XXFMRUYYHGUNIQ-QDLSHKFFSA-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 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1909.16
Compound (SMILES): O=C(N1CC2(CC(Cc3cc(C(F)(F)F)nn3CC(F)(F)F)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIKey: FPOJUDNFXOGSCF-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 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 557.54, ALogP 4.64, HBA 6, HBD 0, PSA 72.08, QED 0.5
Compound (SMILES): COc1cc2nc(C#N)nc(NC3CCCC3)c2cc1OC
InChIKey: QEDNFSRSVNKNEY-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 298.35, ALogP 2.87, HBA 6, HBD 1, PSA 80.06, QED 0.93
Compound (SMILES): COC(=O)CCCn1cc(CN2CCC(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)CC2)nn1
InChIKey: LMXJNEMOHXMWCI-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation incubated for 2 hrs in presence of template and viral nucleotides by ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 530.63, ALogP 4.04, HBA 11, HBD 1, PSA 131.08, QED 0.29
Compound (SMILES): CC(=O)N1/C(=C/Nc2cccc(F)c2)C(=O)c2ccccc21
InChIKey: YPCDSYOJEDJGFW-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 296.3, ALogP 3.33, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1
InChIKey: CHFXZALMARGAAC-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 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.49, ALogP 2.34, HBA 8, HBD 1, PSA 75.52, QED 0.71
Compound (SMILES): C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5cccnc5O)c4Cl)cn3)CC2)[C@@H]1N
InChIKey: KMURGFHQUDHZAU-OYHNWAKOSA-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 527.05, ALogP 3.97, HBA 9, HBD 3, PSA 126.49, QED 0.45
Compound (SMILES): C[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)COC[C@@H]1O
InChIKey: LVPXBXFMUREXPT-WJTHNFPRSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP extracted from HEK293 cells membrane assessed as reduction in [3H]-rosuvastatin uptake preincubated for 5 mins followed by ATP addition and incubated for 1 min under shaking condition in presence of ATP regenerating system by liquid scintillation counting method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.99, ALogP 2.66, HBA 8, HBD 1, PSA 71.58, QED 0.63
Compound (SMILES): COc1ccc(NCc2cccn2-c2ccc(Cl)cc2)cc1OC
InChIKey: WCGQVNAFHZOEIB-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 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 342.83, ALogP 4.76, HBA 4, HBD 1, PSA 35.42, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)c3ccnc4ccccc34)cc(C(F)(F)F)c2)nn1C
InChIKey: CNEQKRIGZKMAPX-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 = 100 nM (pChEMBL 7)
Descriptors: MW 453.42, ALogP 4.8, HBA 5, HBD 2, PSA 88.91, QED 0.46
Compound (SMILES): COc1ccc2cc(-c3ccc(NS(=O)(=O)C(F)(F)F)cc3)ncc2c1O
InChIKey: PAIIADUHWREBDV-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 398.36, ALogP 3.88, HBA 5, HBD 2, PSA 88.52, QED 0.7
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4cc(C(F)(F)F)nn4C)ccc32)CC1
InChIKey: KBOOYXPZCXVWLV-OQVBRWGRSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 591.56, ALogP 6.68, HBA 6, HBD 0, PSA 65.18, QED 0.24
Compound (SMILES): C/C(=C\Cc1cccc2c1OC(c1ccc(O)cc1)CC2=O)C(=O)O
InChIKey: HBUIYMXTYWMTAG-LFYBBSHMSA-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 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 338.36, ALogP 3.67, HBA 4, HBD 2, PSA 83.83, QED 0.83
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC7(CNC(=O)C7)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: SVWOOMVGOAGCBC-VWLOTQADSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 736.27, ALogP 5.12, HBA 10, HBD 3, PSA 131.87, QED 0.16
Compound (SMILES): CCCCOc1ccc(N/C=C2\C(=O)c3ccccc3N2C(C)=O)cc1
InChIKey: JPCHHPFHAQWBCH-XSFVSMFZSA-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 350.42, ALogP 4.37, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN[C@H]6C[C@@H](O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC2(CNC(=O)C2)C1
InChIKey: PSDIPKDFTQEQSH-OGLKEZPNSA-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 709.25, ALogP 5.37, HBA 10, HBD 3, PSA 123, QED 0.17
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4ccccc4)ccnc23)cc1F
InChIKey: VTMLVWBRMCZLKM-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 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 362.41, ALogP 4.46, HBA 5, HBD 1, PSA 51.45, QED 0.57
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccccc3)[nH]c3cc(/C=C/C(=O)NO)ccc32)CC1
InChIKey: ARQFPBSDTGWBHK-LDSPGUCXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) extracted from baculovirus infected Sf9 insect cells using fluorescent peptide p53 (379 to 382 residues) RHKK(Ac)AMC as substrate by fluorescence based analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 489.58, ALogP 3.49, HBA 5, HBD 4, PSA 128.58, QED 0.24
Compound (SMILES): c1n[nH]c(-c2nc3c(s2)CCOc2cc(C4CNC4)ccc2-3)n1
InChIKey: GJTQQKLMMJVCLH-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)
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 325.4, ALogP 2.22, HBA 6, HBD 2, PSA 75.72, QED 0.76
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)(C)CC3)n3nnnc3c2c1
InChIKey: PVYOYSYPTAPPAC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human T47D cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.55, ALogP 4.48, HBA 8, HBD 2, PSA 108.54, QED 0.45
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5c(c4)CCC(=O)N5)CC3)ccc2o1
InChIKey: ZYMOAEMDLBCCAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1AR (unknown origin) by Ultra Lance assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 418.5, ALogP 2.78, HBA 5, HBD 2, PSA 91.81, QED 0.66
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)ncc2c1O
InChIKey: STPLLJNCSJLWDQ-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 384.44, ALogP 5.18, HBA 4, HBD 2, PSA 71.45, QED 0.51
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3cnccn3)cc2N)cc1OC
InChIKey: BKXIHKXUAUVAIK-UHFFFAOYSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of recombinant human semen PSA using Mu-HSSKLQAMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence based assay
Measurement: Ki = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 325.33, ALogP 1.63, HBA 8, HBD 1, PSA 105.15, QED 0.78
Compound (SMILES): Cc1cc(C(=O)N2C[C@@H]3COc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)nn1C
InChIKey: DGCYMZXGGJWTPE-CJFMBICVSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 484.54, ALogP 3.95, HBA 7, HBD 0, PSA 76.38, QED 0.44
Compound (SMILES): COc1cc(-c2ccc(OC(F)F)c3nn(C4CC4)cc23)cc(OC)c1OC
InChIKey: WPXVEZVGSSYCAR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3'5'-AMP as substrate incubated for 1 hrs by fluorescence polarization assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 390.39, ALogP 4.67, HBA 6, HBD 0, PSA 54.74, QED 0.59
Compound (SMILES): CC(F)(F)C[C@@H]1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(CC#N)c21
InChIKey: FJTVVNHTNKZOOQ-SECBINFHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of full length his-tagged human recombinant cGAS extracted from Escherichia coli BL21 (DE3) incubated for 3 hrs by rapidfire 365 mass spectrometry analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 386.23, ALogP 4.34, HBA 2, HBD 2, PSA 68.68, QED 0.82
Compound (SMILES): COc1ccccc1CNCc1cccn1-c1nnc(N2CCN(C)CC2)s1
InChIKey: DTSDOYMPRRPBBE-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 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 398.54, ALogP 2.38, HBA 8, HBD 1, PSA 58.45, QED 0.66
Compound (SMILES): CCCc1ccc(-c2cc(C(=O)NCc3ccncc3)c3ccccc3n2)cc1
InChIKey: AOURGSGRNPMZHA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at TSHR (unknown origin)
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 381.48, ALogP 5.18, HBA 3, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): O=C1CCC(N2Cc3c(cccc3C3=C[C@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
InChIKey: QJPRNMFEJIIKQS-WIIYFNMSSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): O=C(O)/C=C/Cc1cccc2c1OC(c1ccc(Br)c3ccccc13)CC2=O
InChIKey: HIUCOKHOHORBHA-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 437.29, ALogP 5.49, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): COc1ccc(-c2ncc3c(O)c(OC)ccc3n2)cc1
InChIKey: JSQWXLNHQZEUPW-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 282.3, ALogP 3.02, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(Cl)cc3)c2=O)CC1)c1ccccc1
InChIKey: UMRSWFOBHXZMBP-HXUWFJFHSA-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 = 204.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 505.02, ALogP 4.39, HBA 6, HBD 1, PSA 80.36, QED 0.42
Compound (SMILES): COc1ccc2cc(-c3ccccc3)ncc2c1O
InChIKey: VMIGWJDSMGUMSC-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 251.28, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2cccc(-c3ncccn3)c2)c1
InChIKey: OAFQCEGEQYCFCR-UHFFFAOYSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 425.5, ALogP 3.3, HBA 7, HBD 0, PSA 80.04, QED 0.49