lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4ccc(S(C)(=O)=O)cc4)ccnc23)cc1F
InChIKey: FBDDPPWYCYMGGB-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 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 440.5, ALogP 3.87, HBA 7, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4cc(Cl)ccn4)c3Cl)cn2)CC1
InChIKey: BDARZCHQNZGMBV-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 = 219.3 nM (pChEMBL 6.659999847412109)
Descriptors: MW 489.43, ALogP 4.9, HBA 7, HBD 2, PSA 97.03, QED 0.53
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](CCCCN)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: OKZHZZVJGLHZOU-UMXRDZFOSA-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1882.19
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3C[C@@H]3CCCN3)c2=O)CC1)c1ccccc1
InChIKey: LVCSOCKFDKVUFB-IRLDBZIGSA-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 = 1662.5 nM (pChEMBL 5.78000020980835)
Descriptors: MW 477.61, ALogP 2.5, HBA 7, HBD 2, PSA 92.39, QED 0.55
Compound (SMILES): CN1C[C@H]2CN(C(=O)C3CCCCC3)N(Cc3cccc(-c4ncccn4)c3)[C@H]2c2ncccc21
InChIKey: OLPWPVJKPCLZAL-JYFHCDHNSA-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 468.61, ALogP 4.49, HBA 6, HBD 0, PSA 65.46, QED 0.56
Compound (SMILES): COc1cc2nc(C#N)nc(NC3CCCCC3)c2cc1OC
InChIKey: LHAMHTOIPLMKAJ-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 = 4565 nM (pChEMBL 5.340000152587891)
Descriptors: MW 312.37, ALogP 3.26, HBA 6, HBD 1, PSA 80.06, QED 0.93
Compound (SMILES): CCNc1ncnc2c1ncn2[C@@H]1[Se]C[C@@H](O)[C@H]1O
InChIKey: KWBQDWCUVLDZNM-AZTOOPQRSA-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 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 328.23
Compound (SMILES): COC(=O)Cn1cc(CN2CCC(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)CC2)nn1
InChIKey: WSOCCJBTFFZPEH-SNAWJCMRSA-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 502.58, ALogP 3.26, HBA 11, HBD 1, PSA 131.08, QED 0.34
Compound (SMILES): O[C@@H]1[C@H](O)C[Se][C@H]1n1cnc2c(NCc3cccc(F)c3)nc(Cl)nc21
InChIKey: RPJLHHOJTGKRBL-IXPVHAAZSA-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 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 442.74
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3cnn(C)c3)c2=O)CC1)c1ccccc1
InChIKey: LXVYNRIHKWCWFP-LJQANCHMSA-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 = 339.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 474.57, ALogP 2.47, HBA 8, HBD 1, PSA 98.18, QED 0.46
Compound (SMILES): O[C@@H]1[C@H](O)C[Se][C@H]1n1cnc2c(NC3CC3)ncnc21
InChIKey: OGYSHLCCQDLXFR-JWKOBGCHSA-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 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 340.25
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5[nH]c(=O)oc5c4)CC3)ccc2o1
InChIKey: CTQNVZIYOJCTSN-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 406.44, ALogP 2.33, HBA 6, HBD 2, PSA 108.71, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1[Se]C[C@@H](O)[C@H]1O
InChIKey: VDLGIYBTHMQDFO-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 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 300.18
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)Cc3ccccc3Cl)cc(C(F)(F)F)c2)nn1C
InChIKey: MKRKALQYSRSDLL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.85, ALogP 4.83, HBA 4, HBD 2, PSA 76.02, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)c2cccn2-c2nnc(N3CCN(C)CC3)s2)c1
InChIKey: ZXUVPENTFODDAU-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 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.49, ALogP 2.34, HBA 8, HBD 1, PSA 75.52, 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](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](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GIRNJMCJLLQOJI-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 = 23270 nM (pChEMBL 4.630000114440918)
Descriptors: MW 1917.14
Compound (SMILES): Cc1ccc2c(c1C/C=C/S(=O)(=O)c1ccccc1)OC(c1ccsc1)CC2=O
InChIKey: VTHVDRITTCHIPP-WLRTZDKTSA-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 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.54, ALogP 5.29, HBA 5, HBD 0, PSA 60.44, QED 0.56
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(CCc4ccc5nc(N)sc5c4)CC3)ccc2o1
InChIKey: IHMDUQIWZPGWTI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.56, ALogP 4.17, HBA 8, HBD 1, PSA 84.83, QED 0.44
Compound (SMILES): CC(C)CCN[C@@H]1C[C@H]2C[C@@H]1c1c2cc(O)c(N2CC(=O)NS2(=O)=O)c1F
InChIKey: ZWBQTXKXKXGAGT-KGYLQXTDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 397.47, ALogP 1.69, HBA 5, HBD 3, PSA 98.74, QED 0.7
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2COc3ccccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: IFIYHYUCRGZDCI-ZEQKJWHPSA-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 454.57, ALogP 5.03, HBA 5, HBD 0, PSA 58.56, QED 0.55
Compound (SMILES): Cc1cccc(S(=O)(=O)n2cc(C[C@@H](CC(=O)O)NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)c3ccccc32)c1
InChIKey: ZEYIUFSGOQQZHI-BDQKWOIKSA-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 729, ALogP 8.04, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3CCCN(C)C)c2=O)CC1)c1ccccc1
InChIKey: OVIXLYIISPLOKK-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 = 1128.7 nM (pChEMBL 5.949999809265137)
Descriptors: MW 479.63, ALogP 2.7, HBA 7, HBD 1, PSA 83.6, QED 0.51
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1F
InChIKey: ZYFVSMLMECDGMM-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 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 454.53, ALogP 3.91, HBA 7, HBD 1, PSA 85.59, QED 0.46
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2ccccc2N2CCN(C)CC2)cn2ccnc12
InChIKey: MSRWYUGRFJWTJO-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 460.51, ALogP 3.55, HBA 7, HBD 1, PSA 75, QED 0.49
Compound (SMILES): CC(=O)N1/C(=C/Nc2cccc(F)c2F)C(=O)c2ccccc21
InChIKey: VBUAJHGJLZDYFO-OQLLNIDSSA-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 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 314.29, ALogP 3.47, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4cccs4)c3Cl)cn2)CC1
InChIKey: VWWDNPOMMFOHIX-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 = 118.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 460.03, ALogP 4.91, HBA 7, HBD 2, PSA 84.14, QED 0.56
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2cccc(C(=O)NO)c2)nc1C
InChIKey: MSYFAFAQWJKNDY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate pre-incubated for 15 mins followed by susbtrate addition and measured for 45 mins by fluorescence based analysis
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 300.32, ALogP 1.77, HBA 5, HBD 3, PSA 104.21, QED 0.59
Compound (SMILES): COc1ccc2nc(C#N)nc(NC3CCN(C(C)C)CC3)c2c1
InChIKey: YJQMXNNYDNXPET-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 325.42, ALogP 2.79, HBA 6, HBD 1, PSA 74.07, QED 0.93
Compound (SMILES): COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)N[C@H](C)c5ccccc5)CC4)cnc32)cc1
InChIKey: GNANLPZBHAUVMI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.59, ALogP 3.49, HBA 7, HBD 2, PSA 101.62, QED 0.42
Compound (SMILES): COc1cc(CN2[C@@H]3c4ccccc4OC[C@@H]3CN2C(=O)C2CCCCC2)cc(OC)c1
InChIKey: UIMLCHHUJFOQBT-CPJSRVTESA-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 = 4281 nM (pChEMBL 5.369999885559082)
Descriptors: MW 436.55, ALogP 4.59, HBA 5, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3ccc4cc(C(=O)NC)n(C(C)C)c4c3)n2)ccc1N1CCN(C)CC1
InChIKey: ZYVBKVMMQMBCBE-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 570.67, ALogP 4.8, HBA 8, HBD 3, PSA 107.42, QED 0.26
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN[C@H](C(=O)O)[C@@H](C)O
InChIKey: ZXVSNZFQALNZMP-PFRMGRKVSA-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 729.23, ALogP 4.73, HBA 11, HBD 5, PSA 169.09, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: MQJWMJOEBDXBHH-YDVKLCRXSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to fluorescent labeled recombinant BCL-6 BTB domain (unknown origin) assessed as dissociation constant incubated for 10 mins by MST analysis
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1876.2
Compound (SMILES): CC(=O)N1/C(=C/Nc2cccc(OC(F)(F)F)c2)C(=O)c2ccccc21
InChIKey: PIXZMGQWRSFVSP-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.31, ALogP 4.09, HBA 4, HBD 1, PSA 58.64, QED 0.84
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](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: QSDPRACXUMBIIA-FIEGQPMRSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1874.12
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)ccc2o1
InChIKey: PGLJNHLMTSSCBQ-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.47, ALogP 2.23, HBA 6, HBD 2, PSA 101.04, QED 0.66
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1c[nH]c2ccccc12)NC1CCCCC1
InChIKey: HNPJIBWYSDMJEQ-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 448.52, ALogP 3.38, HBA 4, HBD 4, PSA 114.53, QED 0.33
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1C[C@H](F)C(=O)N1c1ccc(F)c(F)c1)n2CC1CCOCC1
InChIKey: KGBDMJNNSAAYQT-DHLKQENFSA-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 524.54, ALogP 5.83, HBA 6, HBD 0, PSA 73.39, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCc4c(cc(Cl)c(C(=O)NO)c4Cl)C3)cc2)cc1
InChIKey: RDTQMQMGGPHOHV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 471.34, ALogP 4.99, HBA 4, HBD 2, PSA 78.87, QED 0.42
Compound (SMILES): Cc1cn(-c2cc(NC(=O)Cc3cccc(Cl)c3Cl)cc(C(F)(F)F)c2)cn1
InChIKey: ZRVXOHINPJZHFF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.24, ALogP 5.69, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCCc4ccc5c(c4)CC(=O)N5)CC3)ccc2o1
InChIKey: IGUWFHZETYOCNV-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.5, ALogP 2.78, HBA 5, HBD 2, PSA 91.81, QED 0.64
Compound (SMILES): COc1ccc(N/C=C2\C(=O)c3cccnc3N2C(C)=O)cc1
InChIKey: NTDUOFXTGBWQEK-XNTDXEJSSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.33, ALogP 2.59, HBA 5, HBD 1, PSA 71.53, QED 0.88
Compound (SMILES): C/C(=C\Cc1c(O)ccc2c1OC(c1ccc(Br)c3ccccc13)CC2=O)C(=O)O
InChIKey: YRGKPQWCDRTHQX-AWNIVKPZSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 467.32, ALogP 5.59, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): Cn1ccc(-n2ncc3cc(Cl)c(C4CCN(C5COC5)CC4)cc32)n1
InChIKey: IENKCBSKCRGKNY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant in human SH-SY5Y cells assessed as LRRK2 pSer935 phosphorylation incubated for 90 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 371.87, ALogP 2.99, HBA 6, HBD 0, PSA 48.11, QED 0.71
Compound (SMILES): C/C(=C\Cc1c(O)ccc2c1OC(c1ccc(O)cc1)CC2=O)C(=O)O
InChIKey: ABSZOJQSFAFGHQ-BIIKFXOESA-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 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 354.36, ALogP 3.38, HBA 5, HBD 3, PSA 104.06, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2cccn2-c2nnc(N3CCN(C)CC3)s2)c(OC)c1
InChIKey: XUXCOKUMWNGQSD-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 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 428.52, ALogP 2.35, HBA 9, HBD 1, PSA 84.75, QED 0.65
Compound (SMILES): Oc1cccc2cc(-c3ccccc3)ncc12
InChIKey: CKYFRIWEXRZGTC-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 = 70530 nM (pChEMBL 4.150000095367432)
Descriptors: MW 221.26, ALogP 3.61, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: UGCXQXMMBTZFEZ-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 478.59, ALogP 4.26, HBA 4, HBD 4, PSA 114.53, QED 0.29
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](C)C(OCC(=O)NO)C[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIKey: IWKKINJQPWYWBO-ZLISZICVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate pre-incubated for 30 mins followed by substrate addition and measured for 1 hr by Fluorescence based analysis
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 355.43, ALogP 2.17, HBA 6, HBD 2, PSA 86.25, QED 0.46
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5ccc(=O)[nH]c5c4)CC3)ccc2s1
InChIKey: HKZNHGSQEBLLTO-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 432.55, ALogP 3.21, HBA 5, HBD 2, PSA 82.43, QED 0.51
Compound (SMILES): COc1ccc(CNCc2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1
InChIKey: UYELTBWTICBRGO-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.54, ALogP 2.38, HBA 8, HBD 1, PSA 58.45, QED 0.66
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2cccc(F)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: OBBJCSOLJDJXNU-UAHYCAMUSA-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 732.96, ALogP 7.88, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(-c2ccsc2)nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)n1
InChIKey: GNGNHQKMMBMDAS-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 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 574.73, ALogP 5.21, HBA 9, HBD 2, PSA 134.23, QED 0.29
Compound (SMILES): COc1ccccc1-c1nc(C(=O)Nc2cc(F)ccc2N2CCC(NS(N)(=O)=O)CC2)cn2ccnc12
InChIKey: JHQVPPUUWCAIGZ-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 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 539.59, ALogP 2.56, HBA 8, HBD 3, PSA 143.95, QED 0.33
Compound (SMILES): NS(=O)(=O)NC1CCN(c2ccc(F)cc2NC(=O)c2cn3ccnc3c(-c3ccsc3)n2)CC1
InChIKey: UBEJUTVBJMAAPI-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 515.6, ALogP 2.61, HBA 8, HBD 3, PSA 134.72, QED 0.36
Compound (SMILES): O[C@@H]1[C@H](O)C[Se][C@H]1n1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
InChIKey: JAQMINGHOYLTEA-IXPVHAAZSA-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 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 503.65
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCCc4ccc5c(c4)CCC(=O)N5)CC3)ccc2o1
InChIKey: BFAVOBUSZYBCQN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 3.17, HBA 5, HBD 2, PSA 91.81, QED 0.62
Compound (SMILES): COc1ccc2cc(-c3ccc(C(C)(C)C)cc3)ncc2c1OC
InChIKey: BOUOYHYQCSNXJQ-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 321.42, ALogP 5.22, HBA 3, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): COc1ccc(-c2cc3ccc(OC)c(OC)c3cn2)cc1
InChIKey: OFTAMWYJFXXIKU-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 = 11140 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.34, ALogP 3.93, HBA 4, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): Cc1cccc(Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ncc2C)c1
InChIKey: WJICHNBZWABMPJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 476.58, ALogP 5.37, HBA 7, HBD 5, PSA 128.27, QED 0.14
Compound (SMILES): CC1(NC(=O)c2nc3cc(F)c(Oc4ncc(Cl)cc4OCC(F)(F)F)cn3n2)CCS(=O)(=O)CC1
InChIKey: RZMHUVKILPAKRO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 extracted from Sf9 cell membrane using diolein/13C oleoyl-CoA as substrate
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 551.91, ALogP 3.35, HBA 9, HBD 1, PSA 124.78, QED 0.46
Compound (SMILES): CNC(=O)C1O[C@@H](n2cnc3c(Nc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BGYDYBDMZBVPTP-QFFPRFPISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor assessed as inhibition constant
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 530.71, ALogP 1.19, HBA 9, HBD 4, PSA 134.42, QED 0.29
Compound (SMILES): COc1ccc(-c2cc(N)n(C(=O)c3ccc4ocnc4c3)n2)cn1
InChIKey: YDBUSRKETBNAPV-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 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.32, ALogP 2.37, HBA 8, HBD 1, PSA 109.06, QED 0.61
Compound (SMILES): O=C(C1CCCCC1)N1CCCN1Cc1cccc(-c2ncccn2)c1
InChIKey: JOPJKYBWJRJSFZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 3.67, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): COCCCOc1cc(Cl)c(Cl)c2[nH]c3c(c12)[C@H](C)C(=O)NCC3
InChIKey: BQYWBDVGZKMUHJ-VIFPVBQESA-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 371.26, ALogP 3.67, HBA 3, HBD 2, PSA 63.35, QED 0.79
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5nc6cc(CN(C)[C@H]7CC[C@H](C(=O)O)CC7)cc(C#N)c6o5)c4C)cccc32)cc(OC)c1CN(C)[C@@H]1CCOC[C@@H]1O
InChIKey: ZKZHDUALTZTLCZ-GYIWBFCBSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 798.94, ALogP 7.35, HBA 12, HBD 2, PSA 159.34, QED 0.13
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(=O)C(C)(C)C)cc3)ncc2c1O
InChIKey: OAJUXKHLTGPZEW-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 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.42, ALogP 4.6, HBA 4, HBD 2, PSA 71.45, QED 0.72
Compound (SMILES): O=C(O)/C=C/Cc1c(O)ccc2c1OC(c1cccs1)CC2=O
InChIKey: SWZFWIAAAQQCDS-ORCRQEGFSA-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 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 330.36, ALogP 3.34, HBA 5, HBD 2, PSA 83.83, QED 0.84
Compound (SMILES): CCCCOc1cc(C(=O)Nc2cc(N(C)C)cc(C(F)(F)F)c2)c2ccccc2n1
InChIKey: KLMHLPINPAZKHD-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.46, ALogP 5.75, HBA 4, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): CC1(N2CCN(c3cc4c(cnn4-c4cnn(C5CC5)c4)cc3Cl)CC2)COC1
InChIKey: QPKRALQZRMMSSU-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 412.93, ALogP 3.12, HBA 7, HBD 0, PSA 51.35, QED 0.66
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1S(=O)(=O)N(C)C
InChIKey: NLQSUJCSJVRAOY-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 529.64, ALogP 2.98, HBA 9, HBD 1, PSA 122.97, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2cccnc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DWZMBOOMHXZEPB-KVKUNONVSA-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 715.96, ALogP 7.13, HBA 7, HBD 3, PSA 138.59, QED 0.18
Compound (SMILES): N[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cccc(NC(=O)c4cccnc4O)c3Cl)cn1)CC2
InChIKey: AGSKHVWFQHQHII-AREMUKBSSA-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 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 559.1, ALogP 5.48, HBA 8, HBD 3, PSA 117.26, QED 0.29
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3cccc(F)c3)c2=O)CC1)c1ccccc1
InChIKey: VBDMGQASQDFGIC-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 = 335.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 488.56, ALogP 3.87, HBA 6, HBD 1, PSA 80.36, QED 0.45
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3c[nH]c4ccccc34)cc(C(F)(F)F)c2)cn1
InChIKey: GEKLCMRYMXIONP-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 384.36, ALogP 4.93, HBA 3, HBD 2, PSA 62.71, QED 0.53
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](CCCNC(=N)N)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: AKVCLCDJFZAVRF-AEDRVDDDSA-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1902.17
Compound (SMILES): COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(/C(CC(C)c5ccccc5)=N/O)CC4)cnc32)cc1
InChIKey: AYHXISBLUDVTRH-GKPLWNPISA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.61, ALogP 4, HBA 8, HBD 2, PSA 105.11, QED 0.17
Compound (SMILES): CC(c1ccccc1)c1nc(N2CCNCC2)nc2ccccc12
InChIKey: NRAJNVQCXOHLNI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at TSHR (unknown origin)
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 1, PSA 41.05, QED 0.81
Compound (SMILES): Cc1nc(C(=O)N2C[C@@H]3COc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)cs1
InChIKey: WQGLWMDRMSSGNV-NTKDMRAZSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 487.56, ALogP 4.67, HBA 7, HBD 0, PSA 71.45, QED 0.42
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cc(F)ccc2N2[C@@H]3CC[C@H]2CC(NS(N)(=O)=O)C3)cn2ccnc12.Cl
InChIKey: KJZJZMDQFSUTQV-KUZYQSSXSA-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 = 2944 nM (pChEMBL 5.53000020980835)
Descriptors: MW 583.62, ALogP 3.23, HBA 8, HBD 3, PSA 143.95, QED 0.3
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN[C@H]6C[C@@H](O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: PGIJCAKNCFLJGG-KYPHJKQUSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 697.24, ALogP 5.41, HBA 10, HBD 4, PSA 131.79, QED 0.13
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)n3nccc43)CC2)c(C)n1
InChIKey: INTJRMUSLNEGSA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Chemiluminescent based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 431.5, ALogP 1.56, HBA 7, HBD 2, PSA 98.63, QED 0.51
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2ccccc2[nH]1)NCc1ccccc1
InChIKey: QFSDOCQHMXOYPM-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.5, ALogP 3.25, HBA 4, HBD 4, PSA 114.53, QED 0.24
Compound (SMILES): COc1ccc2nc(-c3ccccc3)ncc2c1O
InChIKey: NVSDMHJKWFQLGX-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 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccccc4)c3Cl)cn2)CC1
InChIKey: GZUAKSXFYJHNNQ-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 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 454, ALogP 4.85, HBA 6, HBD 2, PSA 84.14, QED 0.57
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2CCc3ccccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: MASVQPOUODOSNG-AHKZPQOWSA-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 452.6, ALogP 5.59, HBA 4, HBD 0, PSA 49.33, QED 0.52
Compound (SMILES): O=C(N1CC2(CC(Cn3cc(S(=O)(=O)C(F)(F)F)cn3)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIKey: GORSUOZXMFXSID-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 539.58, ALogP 2.81, HBA 8, HBD 0, PSA 106.22, QED 0.58
Compound (SMILES): Cn1cc(-c2nc(C(=O)Nc3cc(F)ccc3N3CCC(NS(N)(=O)=O)CC3)cn3ccnc23)cn1
InChIKey: OAPUJRUAQGIYCC-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 513.56, ALogP 1.28, HBA 9, HBD 3, PSA 152.54, QED 0.35
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-NYUJMHJJSA-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 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 520.58, ALogP 6.58, HBA 6, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): COC(=O)CNC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2ccccc2[nH]1
InChIKey: DCQBXXILKOIKSK-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 438.44, ALogP 1.22, HBA 6, HBD 4, PSA 140.83, QED 0.24
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4cccc5c4CC(=O)N5)CC3)ccc2o1
InChIKey: WBERGRKAGRZTPQ-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 404.47, ALogP 2.39, HBA 5, HBD 2, PSA 91.81, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(Cl)nn12
InChIKey: OFWHTZCREORPEM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase-G810R mutant using RRRRRRRRRRRVYSTDYYRLFNPS as substrate in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 567.02, ALogP 5.11, HBA 6, HBD 1, PSA 65.77, QED 0.35
Compound (SMILES): N#C[C@@]1(c2ccc3c(NC(=O)c4ccc(NC(=N)N)cc4)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JWFKMTSCIZNZAE-CQNRTFJUSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of human TMPRSS2 using fluorogenic substrate preincubated with enzyme in dark for 45 mins followed by substrate addition and measured after 10 mins by fluorogenic assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 452.43, ALogP -0.88, HBA 10, HBD 7, PSA 214.9, QED 0.19
Compound (SMILES): NS(=O)(=O)NC1CCN(c2ccc(F)cc2NC(=O)c2cn3ccnc3c(-c3ccc4c(c3)OCCO4)n2)CC1
InChIKey: UZNLVDAURTUNRJ-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 567.6, ALogP 2.32, HBA 9, HBD 3, PSA 153.18, QED 0.32
Compound (SMILES): O=C(CSc1nnc(CCn2c3ccccc3c3ccccc32)o1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: PXGLTQQLJYTYRU-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 = 74780 nM (pChEMBL 4.130000114440918)
Descriptors: MW 520.61, ALogP 6.94, HBA 7, HBD 1, PSA 82.18, QED 0.21