lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(SC(=O)c2cc3ccccc3[nH]2)n1
InChIKey: HXVWPRGRPGGACU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 283.36, ALogP 3.51, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=C(NCc1ccc2cc[nH]c2c1)c1cccc(O)c1
InChIKey: NQTUXKPDXOIFRX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 2.8, HBA 2, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccccc1CNc1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: TUYDYSIZNGYTJY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 336.27, ALogP 4.1, HBA 4, HBD 2, PSA 83.85, QED 0.55
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c(C)cc(-c3cccs3)cc2C)[C@H]1NC(C)=O
InChIKey: BZILWINTBSFXNQ-BFLUCZKCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 484.66, ALogP 4.98, HBA 5, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): CCN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: OTHVSISLGLDTRL-SDXDJHTJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 329.38, ALogP 1.82, HBA 4, HBD 1, PSA 92.83, QED 0.93
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1
InChIKey: ZUZUJKKLMIJGDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 854.3 nM (pChEMBL 6.070000171661377)
Descriptors: MW 482.36, ALogP 4.56, HBA 4, HBD 2, PSA 102.15, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: YNCLHXCOXHQMDH-QESAQDPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 521.06, ALogP 2.23, HBA 5, HBD 4, PSA 133.47, QED 0.31
Compound (SMILES): COc1ccc(Cn2cc(CCC(=O)Nc3nnc(N4CCC(Nc5nnc(NC(=O)Cc6ccccc6)s5)CC4)s3)nn2)cc1OC
InChIKey: VJLNGMYHVROAKJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 689.83, ALogP 3.88, HBA 15, HBD 3, PSA 174.2, QED 0.15
Compound (SMILES): Cc1ccc2c(c1)Sc1ccccc1C=C2OP(=O)([O-])OC1=Cc2ccccc2Sc2cc(C)ccc21.[Na+]
InChIKey: VCNLZKOQVVOVAV-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 542.62, ALogP 9.06, HBA 5, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): CCc1nccn1Cc1cc2c(c(-c3cn(C)nc3C(F)(F)F)c1)CCN(Cc1cc(OC)cc(OC)c1)C2=O
InChIKey: RFAXXFXKTBIANZ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 553.59, ALogP 5.13, HBA 7, HBD 0, PSA 74.41, QED 0.3
Compound (SMILES): [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1C(CC1CC1)n1cc(-c2c(F)cncc2Cl)cn1
InChIKey: HHZXBCQTDGQCBH-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 555.38, ALogP 5.2, HBA 8, HBD 0, PSA 101.25, QED 0.2
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(/C=C2\CCn3c2nc2cc(N4CCN(CCCCCCCC(=O)NO)CC4)c(F)cc2c3=O)cc1.Cl
InChIKey: LVHIQYGIJSRTAN-XVBNZNTOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant C-terminal GST-tagged human HDAC1 expressed in baculovirus infected Sf9 insect cells incubated for 50 mins by Glo- luminescence assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 661.82, ALogP 4.13, HBA 9, HBD 3, PSA 123.04, QED 0.13
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2ccccc2)C1=O
InChIKey: OVNYSPGLDGPDIU-RMKNXTFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 263.27, ALogP 1.81, HBA 4, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): N#Cc1cccc(COc2cc(Oc3ncnc4c(-c5ccc6c(c5)OCCO6)cccc34)c(Cl)cc2CNCCO)c1
InChIKey: YUENRVUUOVHOPT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 595.06, ALogP 6.05, HBA 9, HBD 2, PSA 118.75, QED 0.19
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cccc3c2OCO3)C(=O)Cc2ccc(F)cc2)cc1
InChIKey: GTSNNKAIWCROBB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 508.57, ALogP 3.28, HBA 5, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(CSc2c[nH]c(=O)c(=O)[nH]2)cc1
InChIKey: MWSNINZBFLKSAY-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 312.37, ALogP 0.76, HBA 5, HBD 2, PSA 99.86, QED 0.64
Compound (SMILES): O=C(CCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc21)NO
InChIKey: VEYTYOOJRWZYPQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 67.39 nM (pChEMBL 7.170000076293945)
Descriptors: MW 423.56, ALogP 4.26, HBA 4, HBD 3, PSA 83.36, QED 0.34
Compound (SMILES): O=c1[nH]c(N[C@H]2CC[C@@H](Oc3cc(N4CCOCC4)cc4nccnc34)CC2)ncc1F
InChIKey: UJKUUWPBNODQBF-FZNQNYSPSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) assessed as inhibition constant using Glu-Pro-Pro-Leu-Ser-Gln-Glu-Ala-Phe-Ala-Asp-Leu-Trp-Lys-Lys-Lys peptide as substrate incubated for 45 mins in presence of [33P]-ATP by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 440.48, ALogP 2.49, HBA 8, HBD 2, PSA 105.26, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: BMMQCNYANQWSQJ-SWWZGNLPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 800.01, ALogP 1.96, HBA 9, HBD 7, PSA 218.21, QED 0.07
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)cc2)CC1
InChIKey: ZFDDLFXJALTIIN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 454.94, ALogP 4.01, HBA 6, HBD 2, PSA 73.39, QED 0.59
Compound (SMILES): COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCN(CCO)CC3)cc12
InChIKey: FZIQIRCTEKPOEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.57, ALogP 3.65, HBA 5, HBD 2, PSA 81.69, QED 0.6
Compound (SMILES): O=C(C[C@@H](NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)C(=O)NC1CCOCC1)NC1CCC1
InChIKey: LYNNWZKNWDNDBW-HSZRJFAPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 575.63, ALogP 4.14, HBA 6, HBD 3, PSA 114.35, QED 0.42
Compound (SMILES): CC(N)C1CN(c2c(-c3cc(F)cc(C(F)(F)F)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIKey: PNLJXCYHPZAREL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 491.44, ALogP 5.51, HBA 4, HBD 2, PSA 70.83, QED 0.37
Compound (SMILES): C#Cc1ccc(-c2cnc(NC(=O)[C@H]3CCN(C#N)C3)s2)cc1
InChIKey: ICEKJWVSDFOADH-AWEZNQCLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of GST-tagged recombinant UCHL1 (unknown origin) using Ub-Lys-TAMRA as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 322.39, ALogP 2.53, HBA 5, HBD 1, PSA 69.02, QED 0.7
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCN(c4ccccc4)C3=O)nc(N3CCOCC3)n2)cn1
InChIKey: DAVMGHKVRIVQHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 485.47, ALogP 3.42, HBA 7, HBD 1, PSA 100.71, QED 0.6
Compound (SMILES): NNC(=O)/C=C1/Nc2ccc(Br)cc2NC1=O
InChIKey: VNOLFDTWCHLWKX-XBXARRHUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin)
Measurement: IC50 = 1547 nM (pChEMBL 5.809999942779541)
Descriptors: MW 297.11, ALogP 0.69, HBA 4, HBD 4, PSA 96.25, QED 0.27
Compound (SMILES): COc1ccc(-n2nc(C(=O)O)cc2O)cc1
InChIKey: MFYWQWBGPVYEKU-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 234.21, ALogP 1.28, HBA 5, HBD 2, PSA 84.58, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C\c2ccc(Cl)cc2)cc1
InChIKey: RAFAOHZNOSWFED-YVLHZVERSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 351.82, ALogP 2.9, HBA 4, HBD 2, PSA 87.63, QED 0.66
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DDRPLNQJNRBRNY-WYYADCIBSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1721.04
Compound (SMILES): N#Cc1ccc(C2(C(=O)Nc3ccn(-c4cncc(F)c4)n3)CC2)cc1
InChIKey: CORIHHKUEFAUFT-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 347.35, ALogP 2.95, HBA 5, HBD 1, PSA 83.6, QED 0.79
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIKey: VQNQTADCZYNNCO-SVFBPWRDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 608.51, ALogP 3.08, HBA 7, HBD 1, PSA 119.08, QED 0.29
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(/C=C/C(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: MMBWNRPIMMTKAO-RMKNXTFCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 440.48, ALogP 3.59, HBA 8, HBD 2, PSA 106.98, QED 0.24
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCc3ccccc3CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: FIPGSBWOMGALGM-WPTGWSDQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 2159.55
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCCCC(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: MBFRACIBROUAEV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 527.6, ALogP 4.46, HBA 9, HBD 3, PSA 136.08, QED 0.13
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc3c(c2)OS(=O)(=O)CC=C3)cc1
InChIKey: SIGHEDCWKNQTRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 3.27, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): CCCCc1nc(O)c(C(=O)N2CCC(c3ccccc3F)C2)c(O)c1N(CC)c1ccccc1
InChIKey: DTHXBGKOCBEBDD-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins and measured by fluorescence based assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 477.58, ALogP 5.76, HBA 5, HBD 2, PSA 76.9, QED 0.43
Compound (SMILES): Cc1cc2ccc(Cn3nccc3C(=O)N(C)c3ncccc3F)cc2nc1N
InChIKey: ATPDSTVJCBICCM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human MTAP -/- Calu-6 cells assessed as reduction in SmB SDMA levels measured after 2 days by HTRF based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.42, ALogP 3.18, HBA 6, HBD 1, PSA 89.93, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)c(C)c2)[C@H]1NC(C)=O
InChIKey: MHVLLFYTOTWBMK-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 956.83 nM (pChEMBL 6.019999980926514)
Descriptors: MW 464.61, ALogP 4.61, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(C(=O)c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: PDTHDKTURGXKJG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 94.34 nM (pChEMBL 7.03000020980835)
Descriptors: MW 586.6, ALogP 5.9, HBA 5, HBD 2, PSA 100.21, QED 0.28
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: DEHWICPHGVTWBI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.29, ALogP 2.78, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(OCOC)cc2)n1
InChIKey: ABLXDHBWUCANGS-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 383.41, ALogP 2.06, HBA 7, HBD 2, PSA 111.13, QED 0.6
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3cccc(CN4CCOCC4)c3O)ccc21
InChIKey: MDIXRLYKQCVGTP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE by Ellman's method
Measurement: IC50 = 22380 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.5, ALogP 4.21, HBA 6, HBD 1, PSA 68.23, QED 0.66
Compound (SMILES): COc1ccc(CNC(=O)[C@@H]2CCC[C@H](Nc3ccc([N+](=O)[O-])c4nonc34)C2)c(C(F)(F)F)c1
InChIKey: BIKRZBTWBZLWMQ-OCCSQVGLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of C-terminal domain of human sEH-H assessed as reduction in fluorescent naphthalene aldehyde formation using PHOME as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every minute for 45 mins by fluorescence based analysis
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 493.44, ALogP 4.45, HBA 8, HBD 2, PSA 132.42, QED 0.36
Compound (SMILES): O=C(NCc1ccco1)[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: PIZAKYWLGBGKKY-KRWDZBQOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins by FRET assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 492.32, ALogP 1.61, HBA 6, HBD 3, PSA 131.51, QED 0.5
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1ncc([N+](=O)[O-])s1
InChIKey: IRHPCJOGNMKBHW-UHFFFAOYSA-N
Target: Triosephosphate isomerase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P52270
Assay: Inhibition of Trypanosoma cruzi TIM
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 335.37, ALogP 2.66, HBA 7, HBD 2, PSA 113.81, QED 0.42
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIKey: JSUKDSWMYLASNP-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of N-terminal MBP-tagged full length human TPH2 assessed as reduction in 5-HTP formation incubated for 5 to 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 418.48, ALogP 2.98, HBA 7, HBD 2, PSA 101.36, QED 0.46
Compound (SMILES): CN1C(=O)C(=C/C=C/C=C/c2ccc(N(C)C)cc2)C(=O)N(C)C1=O
InChIKey: DBXIQKORNCWQJH-KQQUZDAGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) measured by competitive radioligand binding assay
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 339.4, ALogP 2.3, HBA 4, HBD 0, PSA 60.93, QED 0.48
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2cc(-c3ccc(Cl)cc3)n(C)n2)c(F)c1
InChIKey: YYDXVEMRMGWTGZ-XOBRGWDASA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.86, ALogP 3.72, HBA 5, HBD 2, PSA 68.18, QED 0.64
Compound (SMILES): Cn1cc2cc(Nc3nc(=O)n(Cc4cc(Cl)ccn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: VFKXIQAVTDLTQE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 562.34, ALogP 4.25, HBA 9, HBD 1, PSA 99.63, QED 0.31
Compound (SMILES): COc1cc(-c2nc(-c3nnc(CCCCC(=O)NO)o3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIKey: RJYURYWSGJNWRR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 517.54, ALogP 4.68, HBA 9, HBD 3, PSA 144.62, QED 0.14
Compound (SMILES): Nc1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnn1Cc1ccccc1
InChIKey: GZJMYPKPSPANNT-QHCPKHFHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using Acetyl-K- P-R-AFC as substrate by fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 469.9, ALogP 4, HBA 6, HBD 2, PSA 102.48, QED 0.6
Compound (SMILES): CCCN(CCN1CCN(c2ccc3c(c2)[nH]c2ccccc23)CC1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KLZWBFTXUIUAEI-DEOSSOPVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor (unknown origin) assessed as increase in GTPgammaS binding
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 482.67, ALogP 5.42, HBA 4, HBD 2, PSA 45.74, QED 0.37
Compound (SMILES): CC(O)[Si](C)(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: JLYCWINNCSIANB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.34
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccccc4)CC3c3ccc(F)cc3)cc2)S1
InChIKey: DYHQWVNUYSHGSV-ZVHZXABRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 501.54, ALogP 4.91, HBA 6, HBD 1, PSA 88.07, QED 0.49
Compound (SMILES): CN(C)C(=O)c1cc2c(c(-c3ccccc3OCC(F)F)n1)CN(c1ccc(C(C)(C)O)cc1)C2=O
InChIKey: PVQRSMNJTRDLDP-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hrs by Rapidfire mass spectrometric analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 495.53, ALogP 4.48, HBA 5, HBD 1, PSA 82.97, QED 0.52
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(N4CCC(F)(F)CC4)cn3)c21
InChIKey: FTOZFPJBOXLHFW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 457.43, ALogP 4.64, HBA 5, HBD 2, PSA 70.15, QED 0.56
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2/N(C)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(N)=O
InChIKey: GYSHDTUCNXCSMQ-MYQIIKOESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1451.82
Compound (SMILES): Nc1nc(C(=O)NCCc2ccc(O)cc2)cn2c1nc1ccccc12
InChIKey: SXKLTAFCGBYRBA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 16.59 nM (pChEMBL 7.78000020980835)
Descriptors: MW 347.38, ALogP 2.14, HBA 6, HBD 3, PSA 105.54, QED 0.52
Compound (SMILES): O=C1OC2(CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)C2)c2ccccc21
InChIKey: LLGVAOSWKFVQJH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 367.83, ALogP 3.67, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): CCCCCCN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(C)=O
InChIKey: KRXXBFMNVZOCOB-ZEQRLZLVSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) cells using S-adenosyl-L-methionine and NAM as substrate incubated for 2 hrs by by RapidFire Mass Spectrometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 599.74, ALogP -0.03, HBA 6, HBD 8, PSA 228.39, QED 0.06
Compound (SMILES): CC(C)(O)c1cc(C(F)(F)F)ncc1-c1ccc(C2(C(=O)Nc3ccc(F)cc3)COC2)cc1
InChIKey: ICJRFPZBMMQAPU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN gamma-stimulated human HeLa cells measured after 48 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.45, ALogP 5.04, HBA 4, HBD 2, PSA 71.45, QED 0.51
Compound (SMILES): C[C@@H]1[C@@H](C)CCC[C@H](C2OCC(N(C)C)CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: KHVHGDSYSVYSJJ-VSDRMCFSSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant His6-tagged human MCL1 (171 to 327 residues) expressed in Escherichia coli and biotinylated Bim BH3 peptide interaction using Biotin-DMRPEIWIAQELRRIGDEFNAYYARR as substrate incubated for 60 mins by TR-FRET analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 714.37, ALogP 6.03, HBA 8, HBD 1, PSA 97.41, QED 0.4
Compound (SMILES): Cc1nnc(C2CCN(c3ccc(Nc4nccc(-c5ccc(C(=O)NCC#N)cc5)n4)cc3)CC2)o1
InChIKey: YAPGULIZAFUFTB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.56, ALogP 4.22, HBA 9, HBD 2, PSA 132.86, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)c1
InChIKey: BXAWAIYNEJHEJJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Induction of AKT1 degradation in human NCI-H1975 cells assessed as reduction in AKT1 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 815.08, ALogP 8.15, HBA 10, HBD 3, PSA 133.72, QED 0.07
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: QRDRSMZYTTWVFA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 46540 nM (pChEMBL 4.329999923706055)
Descriptors: MW 438.31, ALogP 4.67, HBA 4, HBD 1, PSA 63.99, QED 0.49
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(O)ccn12
InChIKey: VLSSRXAUNKQKKE-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 26.37 nM (pChEMBL 7.579999923706055)
Descriptors: MW 422.42, ALogP 3.13, HBA 7, HBD 3, PSA 108.86, QED 0.43
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCc1sc(-c3ncnn3-c3ccc(F)cc3F)nc1-2
InChIKey: PZDXZPWVGCQPBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 425.42, ALogP 3.37, HBA 7, HBD 1, PSA 95.92, QED 0.54
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)CNC(=O)c1cc(Cl)cc3c1c(cn3C(C)C)/C=C/CC2
InChIKey: AMEHYYSZFIACDD-FNORWQNLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.92, ALogP 4.76, HBA 3, HBD 2, PSA 66.89, QED 0.61
Compound (SMILES): Cc1cc(C)cc(-n2nc(-c3ccc(C(F)(F)F)cc3O)nc2-c2ccccc2O)c1
InChIKey: INMUTDNBXNPVRS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in HEK293 cells at -80 mV holding potential by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.41, ALogP 5.65, HBA 5, HBD 2, PSA 71.17, QED 0.45
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)NC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: MHMIJXKCBFMBER-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Partial agonist activity at human Androgen receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 375.31, ALogP 3.25, HBA 4, HBD 2, PSA 93.43, QED 0.79
Compound (SMILES): COc1ccccc1-c1cnc(N)c(C(=O)Nc2cnccc2N2CCC(C(=O)O)CC2)n1
InChIKey: PAQUABYHYNDHLO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 448.48, ALogP 2.68, HBA 8, HBD 3, PSA 143.56, QED 0.52
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(Br)ccc1Cl
InChIKey: XKJKMVQNZNFCHQ-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 83540 nM (pChEMBL 4.079999923706055)
Descriptors: MW 471.16, ALogP 6.43, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)O
InChIKey: DJJSBEHWEBTNKF-VFWMWCIBSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current amplitude at -80 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1574.87
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)CCCCCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: OIRORUAGZMWOAR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 670.82, ALogP 4.41, HBA 9, HBD 4, PSA 165.55, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cc(F)c(F)c(F)c2)NC(=O)[C@H](CO)NC1=O
InChIKey: PDXGVQXKSRMYFX-OLZBSDMXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1974.28
Compound (SMILES): O=C(NCCO)c1ccc2ccc(C(=O)c3ccccc3)c-2cc1
InChIKey: GKOFSDREONKYIS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.36, ALogP 2.74, HBA 3, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
InChIKey: GNTVQKJYVZYJRC-SVBPBHIXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 7.33 nM (pChEMBL 8.130000114440918)
Descriptors: MW 639.2, ALogP 2.74, HBA 5, HBD 6, PSA 161.29, QED 0.14
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ncc1C#N
InChIKey: AXDZSJQRHYIUDG-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Determination of the IC50 for plasma kallikrein: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 498.54, ALogP 2.49, HBA 9, HBD 1, PSA 124.06, QED 0.36
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCNCC1)c(=O)n2C
InChIKey: BUAYUJMPGUYFPI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 389.46, ALogP 2.65, HBA 8, HBD 2, PSA 89.66, QED 0.56
Compound (SMILES): O=C1C(Cl)c2cc(F)ccc2N1CCc1ccccc1
InChIKey: FLAORFFLGCNJKY-UHFFFAOYSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 289.74, ALogP 3.69, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): Nc1ccc2ncnc(Nc3cccc4[nH]ccc34)c2c1
InChIKey: CETVQRFBOAJZAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 275.31, ALogP 3.44, HBA 4, HBD 3, PSA 79.62, QED 0.49
Compound (SMILES): Cc1sc(N(CC2CC2)[C@H](C)c2ccc(-c3cc(Cl)ccc3-c3nc(=O)o[nH]3)cc2)nc1C(=O)O
InChIKey: WENFPCRYBSINAJ-CYBMUJFWSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at human ChemR23 expressed in CAL-1 assessed as increase in calcium mobilization
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 511, ALogP 5.79, HBA 7, HBD 2, PSA 112.32, QED 0.31
Compound (SMILES): CSc1oc(-c2ccc(Cl)cc2Cl)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIKey: OKRIPLOYMYWENR-UHFFFAOYSA-M
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.43, ALogP 6.99, HBA 3, HBD 0, PSA 26.03, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: BKPFOHPKXHCZNW-GHRVNGAJSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 792.98, ALogP 2.82, HBA 8, HBD 6, PSA 200.64, QED 0.08
Compound (SMILES): CC1(N)CCN(c2nn3c(C4=CCCCC4)cnc3s2)CC1
InChIKey: IGGCHUXCYBHUAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 317.46, ALogP 3.07, HBA 6, HBD 1, PSA 59.45, QED 0.92
Compound (SMILES): O=C(NC1CCN(C(=O)C(F)(F)F)CC1)NC12CC3CC(Cl)(CC(C1)c1ccccc13)C2
InChIKey: LJRCVVXGTSHEFM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 469.94, ALogP 4.41, HBA 2, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)s1
InChIKey: ZITGIPXSLLIGBE-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 391.47, ALogP 2, HBA 6, HBD 2, PSA 77.57, QED 0.79
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1n[nH]c2ncccc12
InChIKey: RSEVMSVAXAZESV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1946 nM (pChEMBL 5.710000038146973)
Descriptors: MW 336.4, ALogP 1.72, HBA 5, HBD 2, PSA 77.15, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CC(c2ccc(-c3cn(CC(F)(F)F)nc3[C@@H]3CCC(F)(F)C[C@H]3C(=O)NC3(C#N)CC3)cc2)C1
InChIKey: FRYOVIUKVQHWHC-WOJBJXKFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized-rabbit Cathepsin K
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 585.6, ALogP 4.16, HBA 6, HBD 1, PSA 108.09, QED 0.49
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)NCC(=O)O)Cc1cccc(C(=O)Nc2[nH]c3ccccc3c2C(=O)Nc2ccc(CCCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: ZZWSXSVHXNCNJW-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in CHO-K1 cells assessed as reduction in [33P] uptake preincubated with compound for 30 mins followed by [33P]O4 addition and measured after 30 mins by TopCount liquid scintillation counting method
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 774.92, ALogP 7.26, HBA 6, HBD 6, PSA 184.17, QED 0.05
Compound (SMILES): O=S(=O)(c1ccccc1)N(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(F)(F)F
InChIKey: NVKWDEFHOMJOQR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXR-alpha expressed in CHO-K1 cells by PathHunter assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.31, ALogP 4.71, HBA 3, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)CN1C(=O)OC[C@@H]1c1ccccc1
InChIKey: AJZGLMUSYBMJBA-OXQOHEQNSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measured after 10 mins in presence of CXCL10 by FLIPR analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 570.6, ALogP 4.94, HBA 7, HBD 1, PSA 94.66, QED 0.37