lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCN(CCO)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: XZKGLRKBFXECOM-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Tev-FLAG-His-tagged furin (108 to 574 residues) (unknown origin) using FAM-QRVRRAVGIDK-TAMRA as substrate and measured after 2 hrs
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 601.54, ALogP 4.44, HBA 9, HBD 2, PSA 115.15, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=C(c3cnc(C(=O)NCC(=O)O)c(O)c3)CC2)cc1
InChIKey: LTSMIKJFQXVXGX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 45.31 nM (pChEMBL 7.340000152587891)
Descriptors: MW 431.47, ALogP 1.39, HBA 6, HBD 3, PSA 136.9, QED 0.63
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIKey: OTVJNMGRFHZVRL-VIFPVBQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 521.83, ALogP 3.45, HBA 8, HBD 2, PSA 111.27, QED 0.46
Compound (SMILES): CCN(CCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
InChIKey: ZYRAVOBZISQEAN-PGRDOPGGSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Bacillus anthracis lethal factor assessed as inhibition constant
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 420.5, ALogP 4.86, HBA 4, HBD 2, PSA 61.8, QED 0.29
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1n[nH]c2ccc(OC(C)c3c(Cl)ccc(F)c3Cl)cc12
InChIKey: CVYREESQZZUSLX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 485.35, ALogP 7.02, HBA 4, HBD 3, PSA 79.04, QED 0.19
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C2)n[nH]1
InChIKey: ZPVCSJODPFMCNH-CQSZACIVSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 359.41, ALogP 2.71, HBA 3, HBD 3, PSA 90.12, QED 0.78
Compound (SMILES): C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2CCCN(C)C)CC1
InChIKey: IVGPXVWHYHDHOC-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki = 18110 nM (pChEMBL 4.739999771118164)
Descriptors: MW 435.55, ALogP 3.63, HBA 5, HBD 0, PSA 44.61, QED 0.53
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CC4(C3)CN(S(C)(=O)=O)C4)[nH]c3ccc(Cl)cc23)c1
InChIKey: DIUQMBBBBOOFLV-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 assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 536.08, ALogP 3.42, HBA 5, HBD 2, PSA 116.41, QED 0.52
Compound (SMILES): O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cn[nH]c2)cc1
InChIKey: OPIGXBQPAXXYLU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment in presence of rosiglitazone by TR-FRET assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 463.8, ALogP 5.68, HBA 5, HBD 2, PSA 101.24, QED 0.38
Compound (SMILES): CC1=C(C(=O)O[C@H](C)c2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)O[C@H](C)c2ccccc2)=C(C)N1
InChIKey: MINIPTTTZPEEKT-DHIUTWEWSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 535.64, ALogP 6.42, HBA 7, HBD 1, PSA 82.45, QED 0.28
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
InChIKey: GIZJWWQFOGQPRY-MIPYOGIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): Nc1ncnc2c1ccn2[C@H]1O[C@@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@H](O)[C@@H]1O
InChIKey: GTCYWLXMJRCJNE-QDEPRCCBSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Binding affinity to PRMT5 (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 394.79, ALogP 1.16, HBA 8, HBD 4, PSA 126.65, QED 0.52
Compound (SMILES): O=C(CCCCCCn1c(C(=O)NC2C3CC4CC(C3)CC2C4)cc2cc(Cl)ccc21)NO
InChIKey: FLACARWBNZHXPZ-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 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 472.03, ALogP 5.31, HBA 4, HBD 3, PSA 83.36, QED 0.26
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21
InChIKey: VFXALYBYKXYUIQ-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 316.41, ALogP 2.08, HBA 4, HBD 2, PSA 90.01, QED 0.82
Compound (SMILES): O=C(NC1=CC=CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BJJNQHURZGTUEE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC as substrate incubated for 10 mins and measured by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 258.37, ALogP 3.1, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): Cc1c(-c2ccnc(Nc3ccccc3OC(F)F)n2)sc(=O)n1C
InChIKey: UVILNNBJJOHBFN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Binding affinity to His-tagged Mnk2 (unknown origin) using D 202 TATKSGSTTKNR 214 as substrate by TR-FRET assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.38, ALogP 3.56, HBA 7, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): N.N.O=C(O)c1cc(-c2ccc(CN(Cc3ccccc3)Cc3ccc(-c4ccc(O)c(C(=O)O)c4)o3)o2)ccc1O
InChIKey: JLHIULJMKCWQDF-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of N-terminal His-tagged human recombinant glycolate oxidase expressed in Escherichia coli BL21 (DE3) cells using glycolate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 539.54, ALogP 6.22, HBA 7, HBD 4, PSA 144.58, QED 0.16
Compound (SMILES): CN1Cc2cc(NS(=O)(=O)c3cccc4cccnc34)ccc2NC1=O
InChIKey: ATXAPTXWFAFONY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 368.42, ALogP 3.01, HBA 4, HBD 2, PSA 91.4, QED 0.74
Compound (SMILES): Cc1nc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: LHMJTCJXGOQGEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.42, ALogP 4.46, HBA 8, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): CCCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: GRJOSQMHEFQOPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 524.3 nM (pChEMBL 6.28000020980835)
Descriptors: MW 355.44, ALogP 2.49, HBA 7, HBD 2, PSA 111.38, QED 0.58
Compound (SMILES): CCC(C)/C=C(\C)c1cc2c(cn1)C(=O)C1=C(N)C(=O)C(OC)=CC1=C2
InChIKey: ORJXCDLCLGEZHH-WUXMJOGZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive proteasome subunit beta type-5 in human erythrocytes using fluorogenic substrate by UV-spectrometry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 350.42, ALogP 3.44, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): CCO/N=C1/c2ccccc2-c2nc(C#N)c(C#N)nc21
InChIKey: VKVAJBRQGBRHIK-ZHZULCJRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human full length USP8 overexpressed in baculovirus-infected insect cells using ubiquitin-C-terminal 7-amido-4-methylcoumarin as substrate by fluorescence spectroscopy
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 275.27, ALogP 1.99, HBA 6, HBD 0, PSA 94.95, QED 0.67
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCCN3CCN(C)CC3)c3cc(Cl)ccc32)c(C)c1
InChIKey: UJCAELQBXPGPSA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged V2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant measured after 2 hrs by HTRF assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 588.2, ALogP 5.92, HBA 5, HBD 2, PSA 67.92, QED 0.32
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: PDXZFYCPOSUPKW-SCFUHWHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 479.48, ALogP -0.35, HBA 12, HBD 3, PSA 199.83, QED 0.3
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1)c1scnc1C
InChIKey: IOGOXIFSMAQQPS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide acetate as substrate measured after 30 mins by kinase-glo luminescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 524.59, ALogP 6.73, HBA 10, HBD 2, PSA 111.15, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GZPJTAPYQVRUBV-BGICEXLCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1190.54
Compound (SMILES): COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCc1cnc[nH]1)=NO2
InChIKey: FAFYRYIJAJPCTK-GOEBONIOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 490.15, ALogP 1.88, HBA 6, HBD 3, PSA 108.83, QED 0.53
Compound (SMILES): CCCC#Cc1cn([C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@H]3[C@H]2O)O[C@H]4n2cnc3c(=O)[nH]c(N)nc32)c2ncnc(N)c12
InChIKey: NRXKRVXXOYRXIG-JIUDXVAXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 739.53, ALogP -0.58, HBA 19, HBD 7, PSA 316.76, QED 0.1
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1C[C@H]2CC[C@@H](C1)N2c1ncnc2c1[C@H](C)OC(=O)N2)c1ccc(Cl)cc1
InChIKey: NDWJXNZFXDTBIZ-KCUHQSDYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 499.02, ALogP 3.71, HBA 7, HBD 2, PSA 99.69, QED 0.63
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: ORKZWLYGEWFCFP-IVDUXIMJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 658.42, ALogP -1.31, HBA 19, HBD 6, PSA 309.42, QED 0.14
Compound (SMILES): Cc1c([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O
InChIKey: SJAOACOCIDFJJC-GCJKJVERSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 472.4, ALogP 2.54, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): CC(C)COc1ccc(-c2nccc(C(=O)O)n2)cc1C#N
InChIKey: OZLZEASJARYVND-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.31, ALogP 2.75, HBA 5, HBD 1, PSA 96.1, QED 0.91
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c3ccccc3c3ccncc32)cc1
InChIKey: OHOWFTHEIHFLSR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.42, ALogP 3.49, HBA 4, HBD 2, PSA 58.95, QED 0.54
Compound (SMILES): CN1C(=S)[C@@H](NC(=O)c2nc(Cc3ccccc3)n(CCF)n2)COc2ccccc21
InChIKey: AAFXHOJCKJGXNG-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system incubated for 1 hr under shaking condition by Kinomescan method
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 439.52, ALogP 2.79, HBA 6, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3)cc2)cc(C)c1Cl
InChIKey: JQEOFRJWZCOVOW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 731.62, ALogP 7.83, HBA 10, HBD 2, PSA 158.35, QED 0.1
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(N)=O)C(C)C)cc1
InChIKey: CSCHCMMUQLECCN-OXSFGYTBSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1517.71
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1ccc(-c2ccccc2)cc1
InChIKey: DRILYKUMENWWJU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 423.56, ALogP 5.21, HBA 3, HBD 2, PSA 60.05, QED 0.43
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)CC(F)(F)F)C4)n2n1)C1CC1
InChIKey: MWPWAFLAKBGKNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 435.45, ALogP 3.52, HBA 5, HBD 1, PSA 79.6, QED 0.8
Compound (SMILES): Cn1cc(-c2cnc3ccc(CCn4nc(-c5cccc(F)c5)ccc4=O)cc3c2)cn1
InChIKey: KWYKTGAZCPSKBZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 425.47, ALogP 4.24, HBA 6, HBD 0, PSA 65.6, QED 0.42
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3cnn(C)c3)cc12
InChIKey: VAEFWSCNSRDJBC-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 424.51, ALogP 4.4, HBA 6, HBD 1, PSA 71.86, QED 0.46
Compound (SMILES): C#CCS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1
InChIKey: GGDNPZOKUAOWJP-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 530.11, ALogP 5.41, HBA 5, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): Nc1ccc2ncnc(Nc3ccc4[nH]ccc4c3)c2c1
InChIKey: CERWMQWGUSIWNF-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 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 275.31, ALogP 3.44, HBA 4, HBD 3, PSA 79.62, QED 0.49
Compound (SMILES): CS(=O)(=O)N1CCN(c2nc(-c3ccc4nc(N)oc4c3)nc(N3CCN(S(C)(=O)=O)CC3)n2)CC1
InChIKey: XOWLJHMRRWGSFN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.63, ALogP -0.57, HBA 12, HBD 1, PSA 171.96, QED 0.44
Compound (SMILES): FC1(F)Oc2ccc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)cc2O1
InChIKey: WTGJTMPXRNRJDH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 456.45, ALogP 5.36, HBA 8, HBD 1, PSA 79.66, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC2
InChIKey: ZVCARAHSFOQWJP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 482.5, ALogP 6.2, HBA 4, HBD 1, PSA 60.45, QED 0.48
Compound (SMILES): CC1(C)CN(C(=O)[C@@H](Cc2ccc(C#N)cc2)NC(=O)Nc2ccc(F)cc2)c2ccccc21
InChIKey: HYUWZRSPJCQRMB-HSZRJFAPSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.52, ALogP 4.75, HBA 3, HBD 2, PSA 85.23, QED 0.58
Compound (SMILES): CCN(CC)CC(=O)Nc1n[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)ccc12
InChIKey: FYGLIPNJRSHMFG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 1 hr and measured by mobility shift assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 571.11, ALogP 4.96, HBA 9, HBD 4, PSA 145, QED 0.2
Compound (SMILES): O=C(CCCCCCn1nc(C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc21)NO
InChIKey: FJKNOBWYTIDZFS-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 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 438.57, ALogP 4.05, HBA 5, HBD 3, PSA 96.25, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCCCC(=O)NCCCC[C@H](NC(=O)CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2C(F)(F)F)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CN1CCNCC1)C1CCCCC1)C(N)=O)C1CCCCC1
InChIKey: WALDNDBTBGYRSH-GVTWMBFFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by DELFIA assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 3683.31
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccncc2)(c2cc(Cl)ccc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: DBSDZHCKYMSDQJ-GXFZAZKKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 711.64, ALogP 7.6, HBA 6, HBD 4, PSA 112.58, QED 0.13
Compound (SMILES): N#Cc1cc2c(-c3ccccc3)n[nH]c2c(Nc2ccccc2)n1
InChIKey: JZZUNCXKCLNTHB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 311.35, ALogP 4.24, HBA 4, HBD 2, PSA 77.39, QED 0.59
Compound (SMILES): Cc1cc(-c2cnc(NCC3Cc4cc(F)ccc4O3)n3cc(C#N)nc23)n(C)n1
InChIKey: CSZYOFXLRJGTGC-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 403.42, ALogP 2.86, HBA 8, HBD 1, PSA 93.06, QED 0.56
Compound (SMILES): [2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3cnc(OCC(F)F)nc32)cc1
InChIKey: QDFDZOLTQQOMOH-BMSJAHLVSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of human MAT2A expressed in baculovirus infected Sf9 cells expression system assessed as S-adenosyl methionine production using L-methionine as substrate pretreated for 60 mins followed by L-methionine and ATP addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 466.45, ALogP 4.29, HBA 7, HBD 0, PSA 85.61, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(N4CCNCC4)ccc32)cc1
InChIKey: AUZYOKQFZXTNGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: 32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, a compound of the present invention having different test concentrations, 100 μM 5-HT (5-HT was used to eliminate nonspecific binding sites) and a buffer solution were mixed uniformly. Then the resulting mixture was incubated at 37° C. for 120 min, in which the buffer solution comprised 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.After incubation, the resulting mixture was filtered by a fiberglass filter (GF/B, Packard) in vacuo, and the filter membrane of the fiberglass filter was preimpregnated with 0.3% PEI before the filtering and washed with 50 mM of Tris-HCl for several times after the filtering. After the filter membrane was dried, and the radioactivity of filter membrane was determined by liquid scintillation counting by using a scintillometer (Topcount, Packard). The reference standard was 5-HT, and competitive inhibition curves were plotted based on several inhibition ratios and the corresponding compound concentrations. IC50 values were calculated by non-linear regression analysis using Hill equation curves, and the Ki values were calculated from IC50 by using the ChengPrusoff equation.
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 421.47, ALogP 3.23, HBA 6, HBD 1, PSA 63.57, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2CC
InChIKey: AWOLOFVQOQGYKL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 651.6, ALogP 6.42, HBA 9, HBD 2, PSA 100.96, QED 0.19
Compound (SMILES): Cc1cccc2ccn(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c12
InChIKey: MMVCFWIFRFFNLQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 437.63, ALogP 6.14, HBA 3, HBD 0, PSA 11.41, QED 0.31
Compound (SMILES): COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)N5CCOC5=O)nc4n3CC3CC3)c(C)n12
InChIKey: WSECFSPSIZWXKX-SGURQHNMSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human His-Sumo-tagged PAD4 (A2 to P663 residues) expressed in Escherichia coli BL21 (DE3) cells using BAEE as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 583.69, ALogP 4.3, HBA 9, HBD 1, PSA 120.22, QED 0.34
Compound (SMILES): Cc1ncsc1CCOc1cnc(-c2ccn[nH]2)nc1
InChIKey: SZXAGSIBFCEYCO-UHFFFAOYSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 287.35, ALogP 2.25, HBA 6, HBD 1, PSA 76.58, QED 0.78
Compound (SMILES): O=C(NCCO)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: YKBKVOIUPMMUHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human recombinant NEK1 (1 to 505 residues) using ULight-p70 S6K peptide as substrate incubated for 30 mins by LANCE Ultra TR-FRET assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 281.32, ALogP 1.95, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): CCN1CCN(c2ccc(-c3cc(F)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5CCC6)nc4c3)cc2)CC1
InChIKey: DBJAEJWIJXPDTI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 570.7, ALogP 4.81, HBA 9, HBD 1, PSA 84.11, QED 0.3
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N(CCCCCCn1cnc2cc(Br)c(Cl)cc2c1=O)Cc1cccc(-c2ccc3c(c2)CNC3=O)c1
InChIKey: HOICWEXVVBIEFV-KEEVHDRGSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 681.03, ALogP 5.02, HBA 7, HBD 3, PSA 130.55, QED 0.18
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: DTJAQJJVLNGJAL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 390.37, ALogP 3.33, HBA 4, HBD 2, PSA 77.15, QED 0.7
Compound (SMILES): CN1C(=O)C2(CCC2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: LFGHNWJFGRLFNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.45, ALogP 1.2, HBA 7, HBD 2, PSA 121.52, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)c2c(NC(=O)c3cccc(COCCOCCOCCOCCOCCOCCO)c3)sc3c2CCC(C)(C)C3)cc1
InChIKey: HRIYJHNSTVENDH-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b transfected in human KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 728.91, ALogP 5.37, HBA 11, HBD 3, PSA 143.04, QED 0.1
Compound (SMILES): CCNC(=O)Cn1cnc(NC(=O)c2cc(-c3ccc(C)cc3)nc3onc(C)c23)n1
InChIKey: KLDRYRBUWQDJOS-UHFFFAOYSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of Zika virus wild type RNA-dependent RNA polymerase using ATP as substrate
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 419.45, ALogP 2.49, HBA 8, HBD 2, PSA 127.83, QED 0.49
Compound (SMILES): N#Cc1ccc(CSc2c[nH]c(=O)c(=O)[nH]2)cc1
InChIKey: DSUIXIWGKYSFSL-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 259.29, ALogP 1.23, HBA 4, HBD 2, PSA 89.51, QED 0.64
Compound (SMILES): Cc1ccc(NC2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: UGSXTJOTPOFHOD-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 401.55, ALogP 5.15, HBA 3, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): CC1(C)c2cc(OCCN3C4CCC3COC4)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: UHJMMAFUNGKSLA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 588.7, ALogP 6.13, HBA 7, HBD 0, PSA 74.03, QED 0.24
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5cccc(F)c5)C4)c23)CC1
InChIKey: QKPSBUKROISTPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 478.53, ALogP 2.84, HBA 6, HBD 2, PSA 103.45, QED 0.51
Compound (SMILES): O=C1CSc2cc(O)ccc2N1
InChIKey: GJRKJMSYGXBCNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 181.22, ALogP 1.44, HBA 3, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccc(Br)cc4)nn3)cc2)C1
InChIKey: DLWXDSIENBRWML-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.3, ALogP 3.3, HBA 6, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): CCCCCCCc1cc(=O)c2cc(C(C)(C)C)ccc2[nH]1
InChIKey: ZCKRBUCFXWCSEI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHS-R1a (unknown origin)
Measurement: EC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 299.46, ALogP 5.34, HBA 1, HBD 1, PSA 32.86, QED 0.72
Compound (SMILES): CCCC(C)n1ccc2ccc(C3=CNC(=O)C4NC=CC34)cc21
InChIKey: UGOKHQRTVGTIHQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 321.42, ALogP 3.57, HBA 3, HBD 2, PSA 46.06, QED 0.9
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cc1cnn(C)n1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: OPOXGHTXGWTPAQ-UUOWRZLLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 418.54, ALogP 4.2, HBA 5, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): Nc1ccc2ncnc(Nc3cccc4cc[nH]c34)c2c1
InChIKey: MRASJNYPMAPSOA-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 = 25.17 nM (pChEMBL 7.599999904632568)
Descriptors: MW 275.31, ALogP 3.44, HBA 4, HBD 3, PSA 79.62, QED 0.49
Compound (SMILES): Cc1ccc([C@@H]2[C@H]3C=C(C=O)[C@@H](c4ccc(C)cc4)[C@H]([N+](=O)[O-])[C@@H]3C[C@@]23C(=O)N(C)c2ccccc23)cc1
InChIKey: QTNBHZDGDVWLOZ-CBJQHUQPSA-N
Target: NF-kappa-B essential modulator (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K9
Assay: Binding affinity to full-length human NEMO (1 to 419 residues) assessed as dissociation constant
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 506.6, ALogP 5.51, HBA 4, HBD 0, PSA 80.52, QED 0.27
Compound (SMILES): O=C(O)Cc1ccc(Cl)c(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: FUEGDUVTXZWBMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-fused human PPARalpha expressed in CHO cells co expressing pG5-Luc reporter
Measurement: EC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 465.4, ALogP 5.92, HBA 5, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: WUZJMSWYANTMGC-XVOCEWIJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 609.11, ALogP 2.64, HBA 11, HBD 4, PSA 143.65, QED 0.22
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6ccccc6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIKey: DYXDZAPYYVTZPR-RTZOWOBBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 749.53, ALogP -0.07, HBA 19, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): O=C(COc1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCCCC1
InChIKey: GZVDBXVXLPDXCZ-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 431.41, ALogP 4.83, HBA 5, HBD 0, PSA 64.55, QED 0.58
Compound (SMILES): N#CCc1c[nH]c2cc(Cl)c(Br)cc12
InChIKey: FDOAIDRNPWUQBB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Negative allosteric modulation activity at CK2alpha (unknown origin) assessed as inhibition of CK2alpha
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 269.53, ALogP 3.65, HBA 1, HBD 1, PSA 39.58, QED 0.84
Compound (SMILES): COc1cc([C@H]2Oc3cc4c(cc3[C@@H]2CO)NC(=O)[C@@]4(O)CC#N)ccc1O
InChIKey: GZFXNLYYNNGWHS-GCKAQTDUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Activation of human SHP2 (205 to 597 residues) expressed in Escherichia coli BL21 using 8-difluoro-4-methylumbelliferyl phosphate as substrate incubated for 30 mins by fluorescence assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 382.37, ALogP 1.66, HBA 7, HBD 4, PSA 132.04, QED 0.63
Compound (SMILES): COc1c(O)cc(O)c2c(=O)cc(-c3ccc(N(CCO)CCO)cc3)oc12
InChIKey: BSCJMQSDEUZNHG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) catalytic domain (734 to 1110 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as deubiquitinating activity using ubiquitin-rhodamine -110 as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 387.39, ALogP 1.67, HBA 8, HBD 4, PSA 123.6, QED 0.48
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccccn2)n1
InChIKey: RLCAVPVYQPOMAG-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 324.34, ALogP 1.47, HBA 6, HBD 2, PSA 105.56, QED 0.76
Compound (SMILES): O=c1[nH]cnc2c1ncn2C[C@@H](COCP(=O)([O-])[O-])OCCCP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: CSSKQNIICFCALC-ZWACTXNCSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 426.26, ALogP -0.78, HBA 8, HBD 5, PSA 197.09, QED 0.22
Compound (SMILES): CN1CC(F)(F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIKey: WSZVYOPIQIQKML-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 427.81, ALogP 2.99, HBA 4, HBD 1, PSA 70.47, QED 0.76
Compound (SMILES): CCCCc1nc(O)c(C(=O)N2CCC(c3ncc(Cl)cc3F)C2)c(O)c1N(CC)c1ccccc1
InChIKey: OGMUISOOSRJCSC-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 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 513.01, ALogP 5.81, HBA 6, HBD 2, PSA 89.79, QED 0.4
Compound (SMILES): CC(C)(CO)C1Nc2ccc([N+](=O)[O-])cc2C2C=CCC21
InChIKey: CJRZFRLQNHKDCY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat Androgen receptor by competitive binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 288.35, ALogP 3.07, HBA 4, HBD 2, PSA 75.4, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: PBCBDPHINJXWHU-JEECLSMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 883.06, ALogP 5.4, HBA 6, HBD 4, PSA 157.02, QED 0.12
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1cc(C)c(NC(=O)OC)c(C)c1
InChIKey: HXUBJZRAVCPBRH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Time dependent inhibition of human liver microsome CYP2C9 preincubated for 0.5 hrs in presence or absence of NADPH followed by substrate addition by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.4, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@@H](NC(=S)Nc3ccccc3)C2)n[nH]1
InChIKey: WLHIABIGFGBWOM-CQSZACIVSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.48, ALogP 2.73, HBA 3, HBD 3, PSA 73.05, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)N(CCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: MGHOAUIEGCGYIV-WBVITSLISA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Binding affinity to human recombinant LC3B assessed as dissociation constant incubated for 30 mins by fluorescence anisotropy assay
Measurement: Kd = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 906.46, ALogP 9.6, HBA 10, HBD 4, PSA 155.25, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CN)CSC/C=C\CSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: SPSOTCAUEZKCMR-JNDLGXLNSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to human beta-catenin (129 to 780 residues) expressed in Escherichia coli Rosetta blue assessed as dissociation constant using fluorescent peptide as substrate incubated for 20 mins by fluorescence polarisation assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2078.41
Compound (SMILES): CNC(=O)c1cc(Nc2ccn(C)n2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: YMXAMDVQZWTORW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 434.5, ALogP 2.95, HBA 7, HBD 3, PSA 110.17, QED 0.55
Compound (SMILES): CC(=O)N1CCN(c2nc(-c3ccc4nc(NCc5ccc(C(=O)O)cc5)oc4c3)nc(N3CCN(C(C)=O)CC3)n2)CC1
InChIKey: UAWSCUXRBPOELN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.65, ALogP 2.33, HBA 11, HBD 2, PSA 161.13, QED 0.32
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(C(=O)N4CC5CC4CN5C)cc3)ncc2Cl)n[nH]1
InChIKey: SKUDGDJJFZQWFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 516.01, ALogP 4.24, HBA 8, HBD 3, PSA 114.96, QED 0.35