lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCc2c(n(CCCCC(=O)NO)c3ccccc23)C1
InChIKey: PMAYXHLKUCVKPZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 329.4, ALogP 2.22, HBA 4, HBD 2, PSA 74.57, QED 0.5
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCC3COC3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: AWTOAOKCYYKDNJ-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 466.58, ALogP 2.22, HBA 7, HBD 3, PSA 95.95, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(Cl)c(C(=O)Nc2ncc(C#Cc3ccccc3)cc2Cl)c1
InChIKey: FHQPBUMIVPHREO-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK-1 channel expressed in CHO cells by thallium flux assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 482.37, ALogP 6.39, HBA 4, HBD 2, PSA 80.32, QED 0.42
Compound (SMILES): O=C(Nc1ccc(C(=O)c2ccccc2)cc1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: QFAQNTIZEMQHFB-RSMFLLDRSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 563.63, ALogP 3.03, HBA 6, HBD 4, PSA 158.74, QED 0.19
Compound (SMILES): Cc1nc2ccc(CN3CCCN3C(=O)c3ccccc3-c3ncccn3)cc2s1
InChIKey: SDOWCYJJUPJFRS-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 415.52, ALogP 4.32, HBA 6, HBD 0, PSA 62.22, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(OC(F)(C(=O)O)C(=O)O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)SC[C@H](C(N)=O)NC1=O
InChIKey: PRLHWHBPNNJPCM-KXIOBXGISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to PTP1B (unknown origin) assessed as inhibition constant
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 972.91, ALogP -3.46, HBA 15, HBD 13, PSA 442.52, QED 0.07
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4c(cnn4Cc4ccccc4)c3)nn2)cc1F
InChIKey: NNRMSMQLAKRJLY-RKGTXJDOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 8.28 nM (pChEMBL 8.079999923706055)
Descriptors: MW 456.5, ALogP 4.59, HBA 6, HBD 1, PSA 60.56, QED 0.39
Compound (SMILES): Cn1c(-c2ccc3c(c2O)CCC3)nnc(N[C@@H]2CCCN(CCCO)C2)c1=O.O=CO
InChIKey: YGEKQZUDDTZCCX-XFULWGLBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of nigericin-induced pyroptosis measured after 24 hrs by resazurin staining based analysis
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 399.5, ALogP 1.3, HBA 8, HBD 3, PSA 103.51, QED 0.67
Compound (SMILES): Cc1ccc(-c2cnc(Nc3ccc(C#N)cc3)nc2Nc2c(C)cc(-c3ccncc3)cc2C)cn1
InChIKey: YDAIPRZFMYQQHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 483.58, ALogP 6.88, HBA 7, HBD 2, PSA 99.41, QED 0.27
Compound (SMILES): O=C1C(Nc2ccc(CO)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: GSRDOKWODUUFIE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 384.44, ALogP 3.57, HBA 4, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): COCCN1CN(Cc2cccnc2)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIKey: UHTLXVPLWXWLQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 499.47, ALogP 1.35, HBA 8, HBD 2, PSA 117, QED 0.48
Compound (SMILES): CCOC(=O)c1nn(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1/C=C/c1ccccc1
InChIKey: IXFPUVQHOWSASQ-MDZDMXLPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.61, ALogP 4.5, HBA 9, HBD 1, PSA 88.41, QED 0.35
Compound (SMILES): COc1cc(-c2nc3c(c(Nc4ccc5nc(C)cc(N)c5c4)n2)CNCC3)cc(OC)c1OC.Cl
InChIKey: MCDPUZNSGOZKHH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 472.55, ALogP 4, HBA 9, HBD 3, PSA 116.44, QED 0.38
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: KNBWKJBQDAQARU-QWPPEVQDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 412.53, ALogP 4.34, HBA 3, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): CC(C)CCNc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIKey: OVYWWJABXJBQBX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of His-tagged PTPN2 (unknown origin) by mobility shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 381.43, ALogP 2.32, HBA 5, HBD 3, PSA 98.74, QED 0.74
Compound (SMILES): Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: FXMIIWBGTCDJJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells using biotin-Ahx-IKKRKLTRRKSLKG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.47, ALogP 5.82, HBA 6, HBD 2, PSA 80.76, QED 0.42
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(Cc5ccc(C6COC6)cc5)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: UQOKDCHCPAZFJN-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 55.73 nM (pChEMBL 7.25)
Descriptors: MW 569.66, ALogP 4.06, HBA 9, HBD 1, PSA 111.83, QED 0.3
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccc(Cl)cc2Cl)c2ccccc21.[Br-]
InChIKey: CSQULAYGJGIVEG-SNYZSRNZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 197.75 nM (pChEMBL 6.699999809265137)
Descriptors: MW 666.47, ALogP 8.75, HBA 2, HBD 2, PSA 49.94, QED 0.13
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(CC5CCCO5)c4n3)cc2)CC1
InChIKey: WAAFNRFQAXBEMU-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 420.56, ALogP 3.88, HBA 7, HBD 1, PSA 58.45, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(Nc3cc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)ccn3)ncn2)c(OC)c1
InChIKey: JFURCNAGVPOVQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 686.75, ALogP 5.22, HBA 10, HBD 2, PSA 138.46, QED 0.2
Compound (SMILES): CCN1CCN(C(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2C)CC1
InChIKey: HMXVWLVDRFUAAX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 523.04, ALogP 4.45, HBA 7, HBD 4, PSA 114.52, QED 0.36
Compound (SMILES): Cc1nn(C(C)(C)C#N)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: QTSAWTQZAGTKBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 456.51, ALogP 2.91, HBA 10, HBD 2, PSA 153.22, QED 0.45
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCC2CC4(CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C2)(c2ccccc2)O3)c1F
InChIKey: SZXLYRVKIMLVMJ-PFTIORHPSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 864.37, ALogP 5.79, HBA 10, HBD 3, PSA 169.6, QED 0.11
Compound (SMILES): O=C1CN(c2c(O)cc(NC(=O)N[C@H](CO)c3ccccc3)cc2F)S(=O)(=O)N1
InChIKey: MLQTWJHHTADQKJ-CYBMUJFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.41, ALogP 0.57, HBA 6, HBD 5, PSA 148.07, QED 0.47
Compound (SMILES): Fc1ccc2c(Cc3nnc(Sc4cccc(C(F)(F)F)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: ULXMOYVEFFTHQM-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 500.52, ALogP 6.02, HBA 5, HBD 2, PSA 75.18, QED 0.26
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)ccc3OCCCO)nc2N1C1CCCC1
InChIKey: FXVVMQSYZCCTGW-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 523.68, ALogP 3.24, HBA 9, HBD 2, PSA 97.3, QED 0.48
Compound (SMILES): C=CC(=O)NCC(=O)N1CC2CC1CN2C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: LBETUZBTDDBQFS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly as a substrate by continuous colorimetric assay
Measurement: Ki = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 371.48, ALogP 1.32, HBA 3, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): O=c1nc2n(c3cccc(Br)c13)-c1ccc(C3CCNCC3)cc1C21CCCC1
InChIKey: LJMKLUZPGJQWOJ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant human GST-tagged SMARCA2 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 450.38, ALogP 4.79, HBA 4, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): CCN(Cc1ccc(F)cc1)c1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: RPERVMKWKVUERY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 365.33, ALogP 4.98, HBA 3, HBD 0, PSA 33.45, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIKey: JGLROOXJBBZBER-PTPQLBPHSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1270.59
Compound (SMILES): CC(C)Oc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)ccc3F)cnc2c1
InChIKey: WCAVVKRARYTSPM-HOCLYGCPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch-clamp assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 387.43, ALogP 3.43, HBA 6, HBD 2, PSA 63.48, QED 0.7
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OCc2cccnc2)n1
InChIKey: CRTCIDZHIJGKAH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 328.46, ALogP 5.05, HBA 4, HBD 1, PSA 55.24, QED 0.59
Compound (SMILES): NS(=O)(=O)c1nc2ccc(F)cc2s1
InChIKey: SWKDWEWPLJNVQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 232.26, ALogP 1.08, HBA 4, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): O=C(NC[C@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO)c1ccc(Oc2ccccc2)cc1
InChIKey: GSCBSUYPBNAJPK-UMSFTDKQSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC assessed as inhibition constant incubated for 30 mins by microplate reader analysis
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 605.69, ALogP 4.53, HBA 7, HBD 3, PSA 109.36, QED 0.13
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)/C=C/c1ccccc1
InChIKey: HTXYADYBKZMYJV-RVQAHCINSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.41, ALogP 4.12, HBA 3, HBD 2, PSA 75.27, QED 0.32
Compound (SMILES): COc1cc(Cl)c2[nH]cc(C3=CCCNC3)c2c1
InChIKey: AVRBXHGBDZPBQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as IP1 accumulation by HTRF assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 262.74, ALogP 3.21, HBA 2, HBD 2, PSA 37.05, QED 0.87
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc(C)c1-c1ccc(C(=O)O)cc1
InChIKey: DEWIDLXCZSUFDK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 508.4, ALogP 8.09, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): O=C(CC1CCN(C(=O)c2cccc3ccccc23)CC1)Nc1cccc(Cl)c1
InChIKey: RIMBIZIIAOMYGH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.91, ALogP 5.37, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CCS(=O)(=O)Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1
InChIKey: DMGRWXWNYLVFTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 15 mins by absorbance based assay
Measurement: IC50 = 15770 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.51, ALogP 2.66, HBA 7, HBD 1, PSA 75.19, QED 0.85
Compound (SMILES): O=C1CCCc2nc(Nc3ccccc3)ncc21
InChIKey: GPVKSROWFGDUKP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 239.28, ALogP 2.74, HBA 4, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)C1c1ccccc1[N+](=O)[O-]
InChIKey: RJCSNTQCIYDQPC-UHFFFAOYSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Antagonist activity at Cav1.2 (unknown origin) stably expressed in HEK293 cells assessed as inhibition of LTCC current by Whole cell patch clamp assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 925.2, ALogP 11.06, HBA 9, HBD 2, PSA 143.12, QED 0.03
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2/C1=C\c1cc(Br)c(O)c(Br)c1
InChIKey: WSPIMMPRUGLCJP-UNXLUWIOSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of LC3B (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 45 mins by AlphaScreen assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 463.94, ALogP 5.72, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CCCCCCCCCc1cccc(OCC2CCCCO2)n1
InChIKey: HLCCQWKKLYPPNR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.49, ALogP 5.32, HBA 3, HBD 0, PSA 31.35, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccccc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: AJQDXZGOBXANPT-BRJLIKDPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 917.6 nM (pChEMBL 6.039999961853027)
Descriptors: MW 477.97, ALogP 4.18, HBA 5, HBD 2, PSA 101.62, QED 0.3
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CC(C)N2CCCCC2)ns1
InChIKey: MORIJELXZXZLIO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 478.54, ALogP 5.79, HBA 6, HBD 1, PSA 71.26, QED 0.49
Compound (SMILES): COc1cc(-c2ccc3ncc(Nc4ccc(-n5ccnc5)cc4)nc3c2)cc(OC)c1OC
InChIKey: WZBYSSATTRTBAX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 453.5, ALogP 5.25, HBA 8, HBD 1, PSA 83.32, QED 0.36
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CKRZVJBMHKIOEW-ZMQZSZRISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) pre-incubated for 20 min followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 1202.38
Compound (SMILES): N#Cc1nccc(C(=O)Nc2n[nH]c3ccccc23)n1
InChIKey: IUAMOLWIAUFZHO-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 264.25, ALogP 1.48, HBA 5, HBD 2, PSA 107.35, QED 0.73
Compound (SMILES): COc1ccc(N(C(=O)NCCCn2cncc2C)C2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIKey: GRWPDAZHQUGHQQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human glutaminyl cyclase (QC) using H-Gln-AMC as substrate incubated for 20 mins prior to rhPGPEP1 addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.63, ALogP 4.21, HBA 7, HBD 1, PSA 98.16, QED 0.54
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1nc(Cl)cc(Nc2ccccc2)n1)C(Cl)(Cl)Cl
InChIKey: POQJWTCLLZOGOT-UHFFFAOYSA-N
Target: Cell division cycle protein 20 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q12834
Assay: Binding affinity to Cdc20 (unknown origin) assessed as dissociation constant measured after 360 secs by surface plasmon resonance assay
Measurement: Kd = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 564.22, ALogP 4.82, HBA 10, HBD 3, PSA 149.13, QED 0.11
Compound (SMILES): Cl.Cl.N[C@H]1CC[C@@H](Nc2ncc3cc2C(=O)N([C@H]2CC[C@@H](N)CC2)CCCCCN2/C(=N/S3(=O)=O)Sc3c(Cl)ccc(O)c32)CC1
InChIKey: MXJGAHWQEYEQGU-POHVWFBZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 662.28, ALogP 4.68, HBA 10, HBD 4, PSA 167.24, QED 0.36
Compound (SMILES): Cc1nc2ccc(CN3C(C)CCN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: QXMGSPFQYPFZOH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.97, ALogP 4.49, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: WAEWODAAWLGLMK-OYDLWJJNSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate pre-incubated for 20 mins followed by substrate addition and measured after 15 mins by DNS reagent based absorbance assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 546.63, ALogP 1.08, HBA 5, HBD 9, PSA 215, QED 0.07
Compound (SMILES): Cc1cccc(C#Cc2cc3c(C(=O)NO)cccc3[nH]2)c1
InChIKey: GJXKIMFRIDFHJF-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 (1 to 347 end residues) expressed in Sf9 cells using AcetylETDKmyr-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 290.32, ALogP 3, HBA 2, HBD 3, PSA 65.12, QED 0.37
Compound (SMILES): O=C(Nc1ccc(N2CCC(F)(F)C2)cc1)Nc1c[nH]c2ccc(Cl)cc12
InChIKey: DJRYWLSZWVVOJI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 315.8 nM (pChEMBL 6.5)
Descriptors: MW 390.82, ALogP 5.31, HBA 2, HBD 3, PSA 60.16, QED 0.57
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccc(F)c4)cs3)cc2)no1
InChIKey: VRPIKHDMEGUPCH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.49, ALogP 4.79, HBA 7, HBD 2, PSA 97.12, QED 0.46
Compound (SMILES): COc1ccccc1Nc1nccc(-n2cc(/C=C/c3ccccc3)c(C(N)=O)n2)n1
InChIKey: WXRAGEPMSMTGNY-VAWYXSNFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 412.45, ALogP 3.68, HBA 7, HBD 2, PSA 107.95, QED 0.48
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CNCCO)cc1Cl
InChIKey: RGRRULCCECRJRV-IHLOFXLRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 523.08, ALogP 7.12, HBA 4, HBD 2, PSA 65.28, QED 0.22
Compound (SMILES): CC(C)c1cccc2c(-c3ccc(Cn4cncn4)cc3)c(C(=O)O)[nH]c12
InChIKey: PWOCNZSEEMMUEH-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin)using fluorescent cephalosporin as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 360.42, ALogP 4.3, HBA 4, HBD 2, PSA 83.8, QED 0.56
Compound (SMILES): CC(C)[C@H]1CN(CCN(CCN2C[C@H]([C@@H](C)O)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: BUDVQQSIGNLWPS-WHIZGRBKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 727.03, ALogP 3.5, HBA 6, HBD 6, PSA 143.48, QED 0.12
Compound (SMILES): Cc1ccccc1-c1c(C#N)c(N)nc(N2CCCCC2)c1C#N
InChIKey: QVKMUUXHYQHVEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 317.4, ALogP 3.37, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): CCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: MYLNTBWQFUCRAT-NTDYMLGNSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 605.69, ALogP 2.06, HBA 10, HBD 3, PSA 175.43, QED 0.13
Compound (SMILES): Cc1nc(-c2onc(C)c2Nc2cncc(OC(C)C)n2)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: HJFWXFLTPFSBER-IRXDYDNUSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.55, ALogP 4.5, HBA 9, HBD 3, PSA 152.36, QED 0.41
Compound (SMILES): CCCCCC(C)C(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: MAXNGRGZFMDQKR-KNLPFAPGSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 661.79, ALogP 3.48, HBA 10, HBD 3, PSA 175.43, QED 0.08
Compound (SMILES): O=C(c1cnc(NCc2cnccn2)s1)N1CCC2(CCOCC2)C1
InChIKey: NLGWQGHYSUQJBB-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.46, ALogP 2.19, HBA 7, HBD 1, PSA 80.24, QED 0.9
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(-c3ccccn3)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: SXYNGHVBLAPRPJ-STFNVURLSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 574.09, ALogP 5.83, HBA 8, HBD 2, PSA 122.86, QED 0.23
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: BFGFLTKUCAQPIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1136.19
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(N4CCC[C@@H](CNC5CCC5)C4)nn3)nn2)c1
InChIKey: BRQZMSPYAMEBPO-KRWDZBQOSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 434.55, ALogP 2.55, HBA 9, HBD 1, PSA 93.88, QED 0.58
Compound (SMILES): O=C(O)c1csc(-c2c(F)cccc2F)n1
InChIKey: OTYUISIBOBUOEO-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 241.22, ALogP 2.79, HBA 3, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc6c(c5)OCCO6)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: LMOOENPHEKIWLA-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 581.6, ALogP 5.67, HBA 8, HBD 1, PSA 104.93, QED 0.24
Compound (SMILES): CC(=O)N(C)CC1(c2ccc(N3CC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)cc4F)C3=O)c(F)c2F)CC1
InChIKey: WVEGCMNLKBOWGE-GOSISDBHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin-induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 542.48, ALogP 4.56, HBA 3, HBD 2, PSA 81.75, QED 0.53
Compound (SMILES): C=CC(=O)NCC(=O)N1CCC2(CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)C1
InChIKey: MEFUXAPGDYOTBG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly as a substrate by continuous colorimetric assay
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 413.56, ALogP 2.35, HBA 3, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): O=C(NCc1ccnnc1)c1ncc2c(=O)n(C3CCCC3)ccc2c1O
InChIKey: KXBGQTYQAIZLHS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using [1-14C]alphaKG as substrate assessed as substrate decarboxylation by measuring 14CO2 production incubated for 2 hrs by microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.39, ALogP 1.94, HBA 7, HBD 2, PSA 110, QED 0.73
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)c(F)c1
InChIKey: UJTYEQWJKXIETB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 388.45, ALogP 4.3, HBA 4, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): C#Cc1ccc(NC(=O)Nc2c[nH]c3ccc(F)cc23)cc1
InChIKey: MHDXMIGGLNJNFB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 1465.3 nM (pChEMBL 5.829999923706055)
Descriptors: MW 293.3, ALogP 3.93, HBA 1, HBD 3, PSA 56.92, QED 0.62
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C(=O)OC)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: QXTDBPPZKBNQIU-UGOBPDKASA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 555.04, ALogP 5.06, HBA 9, HBD 2, PSA 136.27, QED 0.35
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(Cl)cc12
InChIKey: HQCBDLHQWVDDSQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 447.9, ALogP 3.3, HBA 7, HBD 1, PSA 94.83, QED 0.48
Compound (SMILES): Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIKey: JHBJEMNZLZTECX-PXJZQJOASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 665.82, ALogP 4.17, HBA 10, HBD 1, PSA 126.45, QED 0.29
Compound (SMILES): C[C@H](N)C(=O)Nc1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)cn2C
InChIKey: DJPDBNPWPUDJEW-ZDUSSCGKSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 400.5, ALogP 2.38, HBA 5, HBD 2, PSA 97.43, QED 0.69
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2cccc(F)c2)nc2ccc(Br)cc12)c1ccccc1
InChIKey: MLFQOUAKQMRYMH-QFIPXVFZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 477.38, ALogP 6.99, HBA 2, HBD 1, PSA 41.99, QED 0.34
Compound (SMILES): Cc1cc(-c2nnn[nH]2)ccc1Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIKey: PGNCAUBPMOSSOC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 402.41, ALogP 5.06, HBA 6, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): c1cc2c3nc(ccc3c1)-n1cnc3ccc(cc31)OCCCNC1CCN2CC1
InChIKey: NUEIFXSLMFVCPQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 399.5, ALogP 3.91, HBA 6, HBD 1, PSA 55.21, QED 0.49
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C2CN(C(=O)c3ccccn3)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: CKSGJPWPCNLJNT-SANMLTNESA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 643.72, ALogP 4.23, HBA 12, HBD 0, PSA 130.92, QED 0.23
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(F)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UMOPMRGHWWPZCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 69580 nM (pChEMBL 4.159999847412109)
Descriptors: MW 481.51, ALogP 3.98, HBA 6, HBD 3, PSA 128.34, QED 0.38
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1cc(C3CCNCC3)ccc1C21CCOCC1
InChIKey: MEBMAYZDDGXEAG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant human GST-tagged SMARCA2 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.93, ALogP 3.92, HBA 5, HBD 1, PSA 56.15, QED 0.65
Compound (SMILES): Cc1nn(CCO)c2c1-c1cnc(N)c(n1)O[C@H](C)c1c(ccc(F)c1Cl)C(=O)N(C)C2
InChIKey: VFRJEYJOQSRCNK-LLVKDONJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to His-tagged Axl intracellular domain (473 to 894 residues) (unknown origin) extracted from Sf21 cells assessed as inhibition constant using Glu-Ala-Ile-Tyr-Ala-Ala-Pro-Phe-Ala-Lys-Lys-Lys, as substrate incubated for 30 mins in presence of ATP by ITC analysis
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 460.9, ALogP 2.74, HBA 8, HBD 2, PSA 119.39, QED 0.6
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2cc([N+](=O)[O-])ccc12
InChIKey: QBNUNEWLRZLSND-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.24, ALogP 3.52, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): Cn1nc(C2(C)CCC(=O)NC2=O)c2ccc(NCC3CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIKey: FBJGUCVROMGKDV-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.59, ALogP 3.33, HBA 7, HBD 2, PSA 105.56, QED 0.67
Compound (SMILES): O=C(/C=C/CF)N1Cc2nc(-c3cc(-c4c(F)cccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: DAKSKDDMGAYWNV-GORDUTHDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 480.43, ALogP 4.18, HBA 6, HBD 0, PSA 76.8, QED 0.32
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2cscc2C(=O)O)c(Cl)c1
InChIKey: RPKCWXJSAXWKLC-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 383.26, ALogP 5.77, HBA 5, HBD 2, PSA 75.36, QED 0.6
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCOC[C@H]3c3ccc(C(F)(F)F)cn3)cc2c2c1COC2
InChIKey: VLATUPQLJRWQGW-IBGZPJMESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 444.41, ALogP 3.47, HBA 6, HBD 1, PSA 90.57, QED 0.65
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)[C@H]4CCCO4)CC3)C2=O)cc1
InChIKey: DDJUQWDITWQBEP-JOCHJYFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 478.55, ALogP 2.15, HBA 6, HBD 2, PSA 102.42, QED 0.5
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(/C=N/OC[C@@H]2CCNC2)c1O
InChIKey: NLNXCTLTVBXZPJ-WTSVEOLSSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of full length C-terminal his-6 tagged human ODC extracted from Escherichia coli BL21 (DE3) cells incubated for 30 mins by liquid scintillation analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 345.29, ALogP 0.66, HBA 7, HBD 4, PSA 133.5, QED 0.32
Compound (SMILES): Cc1cc(C#Cc2ccc(F)cc2)cnc1NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIKey: DFSZNGQSGYXXNF-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK-1 channel expressed in CHO cells by thallium flux assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 479.94, ALogP 6.18, HBA 4, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4CCOC4)ccc3OC)c12
InChIKey: IIFCCEWBZBDLAS-FCHUYYIVSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 518.66, ALogP 4.07, HBA 9, HBD 4, PSA 119.48, QED 0.22
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc(N)c(N[C@H](C)c3ccccc3)n2)c1
InChIKey: APEHHZNVVDMLLR-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by Z-LYTE Kinase assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 347.42, ALogP 3.86, HBA 5, HBD 3, PSA 92.93, QED 0.65
Compound (SMILES): CN(C)CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCOCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: JJZJUWQJVRTUGG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 437.4 nM (pChEMBL 6.360000133514404)
Descriptors: MW 498.61, ALogP 1.77, HBA 9, HBD 2, PSA 125.61, QED 0.46
Compound (SMILES): CC(C)(O)c1csc(S(=O)(=O)NC(=O)Nc2c(-c3cccc(Cl)c3Cl)ccc3c2CCC3)c1
InChIKey: SZXAJFHUVSPWPP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 525.48, ALogP 5.95, HBA 5, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CCN1CCC[C@H](Nc2nnc(-c3c(O)cc4c(c3COC)CCC4)n(C)c2=O)C1
InChIKey: AZJVYBWGILHDMS-HNNXBMFYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of nigericin-induced pyroptosis preincubated for 3 hrs followed by nigericin addition and measured after 1 hrs by resazurin based plate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.52, ALogP 2.08, HBA 8, HBD 2, PSA 92.51, QED 0.75