lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/C=C/c1ccc(Br)cc1)c1cc2ccccc2o1
InChIKey: UTQFTJKZERTECG-JGOQQPJWSA-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 using kynuramine as substrate measured for 20 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.21, ALogP 5.65, HBA 2, HBD 0, PSA 30.21, QED 0.34
Compound (SMILES): CCC1=N[C@@H](C)CC1(c1ccccc1)c1ccccc1
InChIKey: UPZKJIHNKKJIKX-HNNXBMFYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 263.38, ALogP 4.62, HBA 1, HBD 0, PSA 12.36, QED 0.77
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCCn1ccnc1
InChIKey: WIQXJOIYUMSCOO-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.34, ALogP 0.56, HBA 5, HBD 3, PSA 96.25, QED 0.28
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3ccc(F)cc3F)cc12
InChIKey: TUJRIQMVDMJWRL-QHHAFSJGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.32, ALogP 3.2, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): COc1ccccc1CNCCc1nc(OC)c(Br)cc1OC
InChIKey: PSBNHECDGPBEEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells incubated for 50 min by FLIPR calcium flux assay
Measurement: EC50 = 1.592 nM (pChEMBL 8.800000190734863)
Descriptors: MW 381.27, ALogP 3.2, HBA 5, HBD 1, PSA 52.61, QED 0.71
Compound (SMILES): Cn1cnnc1C1(F)CCN(c2c(C#N)cc(C3CC3(F)F)nc2-c2cnc3nn(C(C)(C)C)cc3c2)CC1
InChIKey: JHXTXNZVNXPZEF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of QPCT (unknown origin) using QLLFNKTKSVEFTFC as substrate preincubated for 10 mins followed by substrate addition measured after 40 mins by MALDI-TOF MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 535.58, ALogP 4.84, HBA 9, HBD 0, PSA 101.34, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JEVSRDBWTIKVBH-RERZDIOCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 1003.14
Compound (SMILES): CN1CCCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: VBUSXLRVELAZNR-MCZWQBSQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 646.68, ALogP 7.49, HBA 7, HBD 2, PSA 69.45, QED 0.21
Compound (SMILES): COc1cccc(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)n1
InChIKey: GJNLAWAHMZUDNL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 using DiFMUP as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.37, ALogP 0.73, HBA 7, HBD 3, PSA 120.86, QED 0.7
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2scnc12
InChIKey: QSBRTIBOCCPPHO-WFGJKAKNSA-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 in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 513.63, ALogP 4.54, HBA 9, HBD 2, PSA 130.05, QED 0.37
Compound (SMILES): COc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1OCc1c(C)noc1C
InChIKey: QKRFITNUAUMQEG-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 induced NF-kappaB activation preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 413.52, ALogP 3.58, HBA 6, HBD 0, PSA 68.04, QED 0.72
Compound (SMILES): Cc1cc(-c2cccc(OCc3ccc(C#N)cc3F)n2)ccc1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
InChIKey: WTRWXYPBBYOUDZ-SANMLTNESA-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 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 562.6, ALogP 6.07, HBA 7, HBD 1, PSA 110.26, QED 0.23
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: GYNICWGMHGMJAD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 581.66, ALogP 4.72, HBA 10, HBD 3, PSA 120.95, QED 0.35
Compound (SMILES): Oc1cc(CCOc2ccc(Cl)c3ccccc23)nc(OCC2CCCCO2)c1
InChIKey: VELMSCCNPHQPCF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.9, ALogP 5.16, HBA 5, HBD 1, PSA 60.81, QED 0.58
Compound (SMILES): O=C(O)CCCCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: JOVJBKRHHFRKHE-XGAFWQRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 569.55, ALogP 5.61, HBA 5, HBD 4, PSA 125.99, QED 0.19
Compound (SMILES): CCC1CCc2cc(C(C)C)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: AEVGNCBAMKFPBK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 487.66, ALogP 5.03, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): Cc1cc(C)cc(-c2c(C#N)c(N)nc(N3CCCCC3)c2C#N)c1
InChIKey: CMSKEDLVAUPPMR-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 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 331.42, ALogP 3.68, HBA 5, HBD 1, PSA 89.73, QED 0.91
Compound (SMILES): COc1cc(C)nc(NCc2cc(F)c(N3CC(=O)NS3(=O)=O)c3[nH]ncc23)c1
InChIKey: QZCMMVBHZBAQPH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 using DiFMUP as substrate
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 420.43, ALogP 1.21, HBA 7, HBD 3, PSA 129.31, QED 0.57
Compound (SMILES): C=CS(=O)(=O)N[C@@H]1CCCN(c2nc(N)nc(Nc3ccc(Oc4ccc(F)cc4)nc3)n2)C1
InChIKey: WUYISKWJTCWQFD-MRXNPFEDSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.53, ALogP 2.56, HBA 10, HBD 3, PSA 148.25, QED 0.43
Compound (SMILES): C#CCN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccc(C)o2)C(C)(C)C)c1O
InChIKey: KXRHDBAJQXZSKO-IBGZPJMESA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 485.57, ALogP 2.84, HBA 7, HBD 3, PSA 136.6, QED 0.44
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](N)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: NKEWKRPBXHXEIU-YOCNBXQISA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 631.67, ALogP 7.07, HBA 7, HBD 2, PSA 75.24, QED 0.22
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNC(=O)CCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: HZUVWKHBURYDGZ-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 = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1094.1
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccc(OCC3CCCO3)cc12
InChIKey: MSIQTHGWTPUYFE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 312.32, ALogP 3.21, HBA 5, HBD 1, PSA 68.9, QED 0.59
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(Br)c1
InChIKey: PLISSMHOOAFUGE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 468.32, ALogP 3.91, HBA 5, HBD 0, PSA 55.2, QED 0.59
Compound (SMILES): C=CC(=O)N1CCC(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)CC1
InChIKey: RHECGINYIHHGMQ-CYBMUJFWSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 2269 nM (pChEMBL 5.639999866485596)
Descriptors: MW 393.88, ALogP 1.58, HBA 6, HBD 1, PSA 87.66, QED 0.76
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC(NCC5CCC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: CJTLAAJFHHLYQH-UHFFFAOYSA-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 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 459.56, ALogP 2.64, HBA 9, HBD 2, PSA 109.67, QED 0.41
Compound (SMILES): CCCCCCCCCC(=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: JPNCQSXNBCSSSJ-WROORGCRSA-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 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 689.85, ALogP 4.4, HBA 10, HBD 3, PSA 175.43, QED 0.06
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: FVQAXYJPSNPMAT-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 538.74, ALogP 4.33, HBA 8, HBD 0, PSA 74.27, QED 0.44
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NN)cc2)cc1
InChIKey: DGAWQUOWXXIRRT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using Bos-Lys(TFA)-AMC as substrate preincubated with compound for 5 mins and measured after 90 mins by NOVOstar microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 2.31, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): CCCN1CCC(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)CC1
InChIKey: YVQQJFIMXQPWEK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 induced NF-kappaB activation preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 371.48, ALogP 3.47, HBA 5, HBD 1, PSA 67.6, QED 0.81
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(C2CC2)c(Nc2ccsc2C(=O)NS(N)(=O)=O)c(C2CC2)c1
InChIKey: QSFTZOUIMAQCTM-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 471.61, ALogP 4.19, HBA 6, HBD 4, PSA 129.97, QED 0.41
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCN(C4CC4)CC3)cc2)ncc1Cl
InChIKey: MKQSZHREOSCJMQ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 521.03, ALogP 4.29, HBA 7, HBD 4, PSA 114.52, QED 0.37
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3cocn3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: FCAXEPVNYYHYPT-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 477.57, ALogP 2.76, HBA 8, HBD 3, PSA 112.75, QED 0.41
Compound (SMILES): Cn1cnnc1C1(F)CCN(c2c(C#N)cc(C(F)(F)F)cc2-c2cnc3nc(C(F)(F)F)cn3c2)CC1
InChIKey: ZBUWWVIYPPKRCK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of QPCT (unknown origin) using 19QLLFNKTKSVEFTFC33 as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF/TOF analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 538.43, ALogP 4.9, HBA 8, HBD 0, PSA 87.93, QED 0.35
Compound (SMILES): CCCNC(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: JNTGSRWPIADDJO-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 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 521.44, ALogP 7.91, HBA 4, HBD 1, PSA 64.36, QED 0.24
Compound (SMILES): COc1ccc2c(c1)c(=O)c1cc(OC)c(C)c(C)c1n2CC(=O)O
InChIKey: WESQJSUJVDHBTK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 = 11140 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.36, ALogP 2.87, HBA 5, HBD 1, PSA 77.76, QED 0.74
Compound (SMILES): CO[C@@H](C(=O)N1Cc2c(-c3ccc(C(=O)N4CCCc5ccccc54)cc3)cnn2C[C@@H]1C(C)C)c1cnn(C)c1
InChIKey: FFUVDKANSJZSAK-PQHLKRTFSA-N
Target: Serine/threonine-protein kinase PINK1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXM7
Assay: Activation of full length recombinant PINK1 (unknown origin) extracted from Escherichia coli BL21 (DE3) by UV absorbance based analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 552.68, ALogP 4.63, HBA 7, HBD 0, PSA 85.49, QED 0.35
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)CCC)c2ccc(Cl)cc12
InChIKey: GSUNWMJEVXQAHP-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 = 6647 nM (pChEMBL 5.179999828338623)
Descriptors: MW 383.85, ALogP 2.65, HBA 6, HBD 1, PSA 85.6, QED 0.63
Compound (SMILES): CNC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccc(-c2ccc(C#N)cc2)cc1F
InChIKey: YPLIAXCGQYFKSN-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
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 434.48, ALogP 5.08, HBA 6, HBD 2, PSA 97.42, QED 0.44
Compound (SMILES): CCCc1ccc(CN(C)c2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: DDJXENNLVHKFHE-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 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 370.49, ALogP 4.32, HBA 5, HBD 1, PSA 54.82, QED 0.75
Compound (SMILES): Cc1ncsc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1
InChIKey: RUBLHCGFWHBIEA-VWNXMTODSA-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 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 574.71, ALogP 2.8, HBA 9, HBD 1, PSA 113.56, QED 0.39
Compound (SMILES): O=C(NO)c1cccc2[nH]c(C#Cc3cccc(C(F)(F)F)c3)cc12
InChIKey: XLRSFMDEDSFKAM-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 344.29, ALogP 3.71, HBA 2, HBD 3, PSA 65.12, QED 0.36
Compound (SMILES): CS(=O)(=O)c1cc(=O)c(O)c(CNc2ccc(-c3ccc(N4CCOCC4)cc3)cc2)o1
InChIKey: CADNOZKBIFWLJA-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.52, ALogP 2.86, HBA 8, HBD 2, PSA 109.08, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(N3CCN(C(=O)CCOCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1
InChIKey: NTXSOTWMEQWHQF-SQTCDLSVSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2 (unknown origin)
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 917.01, ALogP 3.49, HBA 11, HBD 5, PSA 236.49, QED 0.07
Compound (SMILES): CC(C)(C)[C@H](NC(=O)CC(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: IBFLGUGZUZWTRR-CAOWKYOXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro assessed as inhibition constant in presence of TCEP by FRET-based substrate cleavage assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 513.56, ALogP 1.49, HBA 5, HBD 3, PSA 131.4, QED 0.47
Compound (SMILES): S=C1Cc2cc(-c3ccccc3Br)ccc2N1
InChIKey: FTIUNBPEOVNPSF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 304.21, ALogP 4.41, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Nc1ncc(-c2ccc(F)nc2)cc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccc(-c2ccc3c(c2)CC[C@@H]3N2CCN(CC(O)CO)CC2)cc1
InChIKey: AONFZGRKPWCQQK-QHMGJUIVSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Myc-tagged/TEL dimerization domain-fused human MerTk kinase domain expressed in mouse BaF3 cells assessed as inhibition of MerTk phosphorylation measured after 2 hrs by AlphaLISA assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 680.82, ALogP 4.36, HBA 9, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): C#CCNC(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccc(C)o2)C(C)C)c1O
InChIKey: JZCCMAHLNWDDDZ-QGZVFWFLSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 457.51, ALogP 2.11, HBA 7, HBD 4, PSA 145.39, QED 0.38
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OC3COC3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: DVPNWJZTVDLKEN-NRFANRHFSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.56, ALogP 1.97, HBA 7, HBD 3, PSA 95.95, QED 0.54
Compound (SMILES): O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1
InChIKey: MVRAAPNUKGOCAO-CXUHLZMHSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 496.03, ALogP 5.52, HBA 4, HBD 1, PSA 79.37, QED 0.42
Compound (SMILES): Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CCCCC3)cc21
InChIKey: VWLJYTCGGVUVHJ-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 340.43, ALogP 2.84, HBA 5, HBD 2, PSA 76.02, QED 0.84
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(CCC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCN4CCC(c5nnc(-c6nn(C(C)C)c7ccccc67)o5)CC4)CC3)o2)c2ccccc21
InChIKey: ZHMJBDSEKVOAMZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 1167.43
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCN(C(C)=O)CC3)cc2)ncc1Cl
InChIKey: SICKTFJLMFQAQT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 523, ALogP 3.67, HBA 7, HBD 4, PSA 131.59, QED 0.39
Compound (SMILES): Cc1ccc2cc(C3CC(c4ccco4)=NN3C(=O)/C=C/C(=O)O)c(Cl)nc2c1
InChIKey: BPXQWARJUUGSRP-VOTSOKGWSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 291.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 409.83, ALogP 4.11, HBA 5, HBD 1, PSA 96, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(-c3ccc(C)c(C#Cc4cnc5cccnn45)c3)nc2c1
InChIKey: CVPPYTBXQSXMGE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 418.46, ALogP 4.11, HBA 5, HBD 2, PSA 87.97, QED 0.34
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(Br)cc(C(=O)O)c1
InChIKey: UKTYROIUESGFEH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 404.67, ALogP 3.91, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)C(=O)N2C2CC2)cc1
InChIKey: NMJQCVNZORIPEV-XTRLNYPVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase I catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 389.9 nM (pChEMBL 6.409999847412109)
Descriptors: MW 485.5, ALogP 2.33, HBA 8, HBD 2, PSA 165.07, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: PTWFQLUPPGIDEL-UHFFFAOYSA-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 = 13770 nM (pChEMBL 4.860000133514404)
Descriptors: MW 338.41, ALogP 5.46, HBA 2, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2ccccc12
InChIKey: XBRLVPWPIOGFNZ-WFGJKAKNSA-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 in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 506.61, ALogP 5.09, HBA 7, HBD 2, PSA 117.16, QED 0.36
Compound (SMILES): N#CC1=C(N)Oc2n[nH]c(-c3ccc(F)cc3)c2[C@H]1c1ccc(O)cc1
InChIKey: CUJBWMXEYXZZJN-HNNXBMFYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of recombinant human GSK3alpha using GSK-3 as substrate incubated for 1 hrs in presence of ATP by kinase-glo luminescent kinase Assay
Measurement: IC50 = 1728 nM (pChEMBL 5.760000228881836)
Descriptors: MW 348.34, ALogP 3.14, HBA 5, HBD 3, PSA 107.95, QED 0.66
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCCCCC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCCCCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: JRMMDJWKTNYMDS-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 = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1220.35
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3ccc(Br)cc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: GFYZISMKRAYRDJ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 584.88, ALogP 6.2, HBA 4, HBD 2, PSA 95.58, QED 0.27
Compound (SMILES): CCCc1ccc(NC(=O)C(=O)Nc2ccccc2NC(=O)[C@H](c2ccccc2)S(=O)(=O)O)cc1
InChIKey: WWPZVWAREKEXFC-QFIPXVFZSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 495.56, ALogP 3.78, HBA 5, HBD 4, PSA 141.67, QED 0.28
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(C)C)C(=O)OCC
InChIKey: PJTNJHDKRLMCOB-HTZLLSTASA-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 = 96.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 565.62, ALogP 1.07, HBA 10, HBD 4, PSA 178.59, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)Nc1ccc2[nH]ccc2c1
InChIKey: HIYSKCDSAJFTIX-FPYGCLRLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.3, ALogP 3.96, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): Cn1nccc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: IZFGSXBSXLSKDM-XWYKLZMASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 516.65, ALogP 5.41, HBA 6, HBD 1, PSA 71.86, QED 0.32
Compound (SMILES): CC(n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CCC3)C2)cc1=O
InChIKey: MIIIVCKKSPGIMV-AVKWCDSFSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.63, ALogP 2.99, HBA 9, HBD 1, PSA 84.11, QED 0.54
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccccc2)n1
InChIKey: YHZCEFCQEDUYKF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 288.37, ALogP 2.7, HBA 4, HBD 1, PSA 62.82, QED 0.5
Compound (SMILES): COc1cccc(-n2cc(C(=O)Nc3cccc(C(=O)O)c3)c3c4ccccc4n(C)c(=O)c32)c1
InChIKey: XRBBMDAWSPGXPH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 401.8 nM (pChEMBL 6.400000095367432)
Descriptors: MW 467.48, ALogP 4.44, HBA 6, HBD 2, PSA 102.56, QED 0.4
Compound (SMILES): CNCCNC1CCN(c2ncc3cc2C(=O)N([C@H]2CC[C@@H](N)CC2)CCCCCN2/C(=N/S3(=O)=O)Sc3c(Cl)ccc(O)c32)CC1.Cl.Cl.Cl
InChIKey: FIHZCSXPJLHYJG-IWXYSRKASA-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 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 705.35, ALogP 3.77, HBA 11, HBD 4, PSA 156.49, QED 0.32
Compound (SMILES): O=S(=O)(Nc1nc2cccc(Cl)c2s1)c1ccccc1
InChIKey: YJIHSFLPKFQMCV-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.81, ALogP 3.75, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1ccc(F)cc1
InChIKey: XKOHWDMBVFLURZ-BYSZYJCHSA-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 410.49, ALogP 3.3, HBA 3, HBD 2, PSA 75.27, QED 0.47
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccc(Cl)nc3)cc12
InChIKey: NVEYUVLJXBZRIH-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 472.97, ALogP 4.01, HBA 5, HBD 4, PSA 116.34, QED 0.15
Compound (SMILES): CN(C)CC(=O)N[C@@H]1CCCN(c2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)C1
InChIKey: HPNMTQXJFISTFB-GOSISDBHSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.56, ALogP 2.64, HBA 9, HBD 3, PSA 121.53, QED 0.46
Compound (SMILES): O=c1cccccc1OCc1ccc(Br)cc1
InChIKey: POXJHAUAWJWGDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 291.14, ALogP 3.39, HBA 2, HBD 0, PSA 26.3, QED 0.87
Compound (SMILES): CC(n1cc(-c2cncc(N(C)C)n2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: GMGAZRPNWFLSPN-WHCXFUJUSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 463.59, ALogP 2, HBA 10, HBD 1, PSA 97, QED 0.54
Compound (SMILES): N=S(=O)(/C=C/c1ccccc1Cl)c1cc(F)ccn1
InChIKey: NRMBELNRKSLTKV-SOFGYWHQSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 296.75, ALogP 3.95, HBA 3, HBD 1, PSA 53.81, QED 0.93
Compound (SMILES): COc1nc(OC)c(CN2C[C@H](COP(=O)(O)O)[C@@H](O)C2)cc1F.N.N
InChIKey: HNIQMMJNWAOBRG-SFGLUTOSSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 366.28, ALogP 0.14, HBA 7, HBD 3, PSA 121.58, QED 0.58
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCC(=O)Nc2ccccc2N)OC1=O
InChIKey: QECLOIUZLJFLMY-XNRLFCJISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 598.75, ALogP 3.03, HBA 10, HBD 4, PSA 164.87, QED 0.22
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: UBWFHXFIEWGHQT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 406.34, ALogP 3.25, HBA 5, HBD 1, PSA 77, QED 0.61
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C#CC1CCCC1)n2Cc1ccc(Cl)cc1
InChIKey: MXCMIUPEVZAPTB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 440.93, ALogP 2.52, HBA 7, HBD 1, PSA 82.05, QED 0.62
Compound (SMILES): O=Cc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: DGDWAMQMUQVWBK-UHFFFAOYSA-N
Target: 14-3-3 protein beta/alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P31946
Assay: Inhibition of human full length 14-3-3beta expressed in Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 301.37, ALogP 2.64, HBA 3, HBD 0, PSA 54.45, QED 0.82
Compound (SMILES): FC(F)(F)c1ccc2c(c1)NC(=S)C2
InChIKey: ZRASJFSFKLZGNQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 217.21, ALogP 3, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(OCCCCCC(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: KGSCYTPWMLGYQJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 468.56, ALogP 5.5, HBA 6, HBD 3, PSA 113.3, QED 0.13
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2nc(-c3ccnn3C)cc(-c3nnco3)c12
InChIKey: OFUFCBSYBNOQOP-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 375.37, ALogP 3.32, HBA 8, HBD 0, PSA 87.45, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc2[nH]ccc2cc1Cl
InChIKey: IVWCPHXKJFECCY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.71, ALogP 4.21, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nn2ccc3cccnc32)c1
InChIKey: OSMKOJGAOFGKDC-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.38, ALogP 1.5, HBA 7, HBD 3, PSA 126.46, QED 0.64
Compound (SMILES): Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)Nc4cccc(CS(=O)(=O)N5CC[C@H](Nc6cccc(-c7sc(C(=O)O)c(OCC(=O)O)c7Cl)c6)CC5(C)C)c4)CC3)cc21
InChIKey: IBRISDNPWJIHLN-TXEYEHERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Binding affinity to PTPN2 (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 976.53, ALogP 6.46, HBA 13, HBD 5, PSA 238.68, QED 0.08
Compound (SMILES): O=C(O)c1cc(F)c2nc(CN3CCC(c4cccc(OCc5ccc(C6CC(F)(F)C6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: NQMVZRUQHNQTMI-VWLOTQADSA-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 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 638.66, ALogP 6.67, HBA 7, HBD 1, PSA 89.71, QED 0.19
Compound (SMILES): COc1cccc(CNCc2c(-c3ccccc3)[nH]c3ccccc23)c1
InChIKey: JMXUVIQNOFZDFO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 342.44, ALogP 5.13, HBA 2, HBD 2, PSA 37.05, QED 0.51
Compound (SMILES): Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c[nH]c3ncc([C@H]4CC[C@H](O)CC4)nc23)CC1
InChIKey: LWCFWFHZHXYMMU-WKILWMFISA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells assessed as reduction in luminescence signal by bright glo reagent based luminescent cell assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 503.53, ALogP 4.48, HBA 6, HBD 3, PSA 117.36, QED 0.45
Compound (SMILES): Cl.N=C(N)NC(=O)c1ccc(C(=O)NC(=N)NC(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCC[C@H](N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)NC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(N)=O)C(N)=O)[nH]2)[nH]1
InChIKey: FMMNRBODTJESKV-NXYKMYDZSA-N
Target: 14-3-3 protein beta/alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P31946
Assay: Inhibition of 14-3-3beta (unknown origin) extracted from Escherichia coli BL21 (DE3) incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 2073.45
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccco1
InChIKey: WQSSHIBCALXGSV-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.53, ALogP 6.77, HBA 7, HBD 2, PSA 99.66, QED 0.29
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: YLPIRJDJFXGDEG-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 493.39, ALogP 7.13, HBA 4, HBD 1, PSA 64.36, QED 0.3
Compound (SMILES): CC(C)(O)c1ncc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)s1
InChIKey: LHVWNNYPUDZLSH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 420.56, ALogP 3.28, HBA 5, HBD 3, PSA 117.67, QED 0.71
Compound (SMILES): O=C([C@@H]1CCCC[C@H]1c1ccncc1)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1
InChIKey: HKXQDISSLVTFBT-LEWJYISDSA-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 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.55, ALogP 3.12, HBA 6, HBD 1, PSA 88.32, QED 0.67
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4ccnc(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: KETPJMQFICKLGL-QFIPXVFZSA-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 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 599.02, ALogP 6.69, HBA 8, HBD 1, PSA 112.5, QED 0.2