lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1ccc(CNc2nc(C(=O)OCC)nc3onc(C)c23)cc1
InChIKey: FNKDSIFQNQNQAH-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 370.41, ALogP 3.5, HBA 8, HBD 1, PSA 99.37, QED 0.6
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)C)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CNC(C)C)cc3Cl)ncnc12
InChIKey: WLJFEHMJUKVZCE-UHFFFAOYSA-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) incubated for 60 min by HTRF assay
Measurement: IC50 = 51.49 nM (pChEMBL 7.289999961853027)
Descriptors: MW 891.9, ALogP 12.18, HBA 10, HBD 2, PSA 134.34, QED 0.09
Compound (SMILES): COc1cc(CCNCCCCCC#Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: FSVOHZYFFZAREF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal flag-tagged NanoLuc fused ALK kinase domain (1072 to 1410 residues) (unknown origin) expressed in mouse BaF3 cells assessed as reduction in BRET signal incubated for 2 hrs in presence of CPD-1571 tracer by NanoBRET assay
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 840.4, ALogP 6.26, HBA 12, HBD 4, PSA 188.79, QED 0.06
Compound (SMILES): CCC(C)C(=O)Nc1ccc(-n2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)cc4)cc32)cc1
InChIKey: DTVIPOGMOSPZNN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 498.63, ALogP 5.36, HBA 5, HBD 3, PSA 91.29, QED 0.29
Compound (SMILES): O=C(O)Cc1ccc(COc2cccc3c2CCC3)cc1
InChIKey: MRWXKUFBADADDP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 282.34, ALogP 3.38, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccc(F)cc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: ZXRDKBHWZPWUCA-IOTRMSRUSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 577.7, ALogP 2.05, HBA 8, HBD 5, PSA 171.13, QED 0.17
Compound (SMILES): COc1cc(CNC2CCOCC2)ccc1Cn1ncc2nc(N)nc(N[C@H](CCO)C(C)C)c21
InChIKey: MKQUQQKSWSJZFY-HXUWFJFHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 483.62, ALogP 2.55, HBA 10, HBD 4, PSA 132.37, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)CCC(N)=O
InChIKey: BBKMWAQLPKFQQM-HOTGVXAUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant hexa-His tagged SARS-COV2 main protease expressed in Escherichia coli using Dabcyl-KTSAVLQISGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 374.44, ALogP 1.6, HBA 5, HBD 3, PSA 134.31, QED 0.57
Compound (SMILES): O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)c(O)c2)=C(c2ccc(O)c(O)c2)C(=O)c2c-3ccc(O)c2O)-c2cc(O)c(O)cc21
InChIKey: JXUQHCAPTKLAIQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged human recombinant GSK3beta expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by ADP-glo analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 713.65, ALogP 3.91, HBA 13, HBD 10, PSA 241.37, QED 0.11
Compound (SMILES): C[C@@H](C(=O)Nc1ccnc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: PYFKLAFILPDHPW-JSGCOSHPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human wildtype TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 24 hrs by FLIPR tetra analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 544.5, ALogP 1.41, HBA 12, HBD 1, PSA 145.72, QED 0.39
Compound (SMILES): O=C(Nc1cccc(-n2cc(CN3CCN(CCO)CC3)nn2)c1)c1cc(F)cc(F)c1
InChIKey: HVJJVFGMNLSTHA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr by mobility shift assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 442.47, ALogP 1.91, HBA 7, HBD 2, PSA 86.52, QED 0.58
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)NCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ncnc(N)c34)ccc2o1
InChIKey: DTGICXXCKQBYJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 634.63, ALogP 1.62, HBA 15, HBD 3, PSA 247.11, QED 0.13
Compound (SMILES): O=C(NCC(F)(F)F)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCCCC2)C(=O)N1
InChIKey: ZHUQGPIHRXRJDS-KCHLEUMXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 643.71, ALogP 3.09, HBA 6, HBD 3, PSA 120.08, QED 0.45
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: AWIMCQNUPFHNLK-ZYMOGRSISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 540.46, ALogP 3.52, HBA 7, HBD 2, PSA 105.04, QED 0.5
Compound (SMILES): CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: VMIAJUSLERTGHJ-BQGZYMRUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1475.85
Compound (SMILES): COC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CCC2=C(C)C(OC)CCC2(C)C)OO1
InChIKey: WWXLYMRTSCNFQX-IPZUKPMBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.51, ALogP 4.6, HBA 5, HBD 0, PSA 53.99, QED 0.39
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CN(C)[C@H](CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: ZBTVXQAOXPCCIW-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 630.1, ALogP 5.39, HBA 9, HBD 2, PSA 134.37, QED 0.21
Compound (SMILES): C=C(C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
InChIKey: IXQLOGVMJSMLIS-KRCLQQRCSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 420.59, ALogP 3.61, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cc(OC)cc(OC)c2)c(C(F)(F)F)c1
InChIKey: QYDNPMPQJBLJAY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 368.35, ALogP 4.97, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(N4CCCC4=O)cc23)cc1
InChIKey: MSDCAYXVQDIVJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.41, ALogP 3.87, HBA 5, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(C(=O)Nc2ccccc2)cc1.[I-]
InChIKey: GMHKAKYVYDLMSS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 341.48, ALogP 4.19, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): CCc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1ccccc1Cl)N2
InChIKey: KCPFJJXYKLGFFH-GUDVDZBRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 394.87, ALogP 3.81, HBA 6, HBD 3, PSA 91.65, QED 0.49
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCN)cc(F)c2F)c1.Cl.Cl
InChIKey: ZKHCWVBBBKRPFN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 291.35, ALogP 2.54, HBA 3, HBD 2, PSA 64.93, QED 0.89
Compound (SMILES): C#CC(=O)Nc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nc(-n2ccc(C(=O)Nc3c(CC)cccc3CC)c2)c2cn[nH]c2n1
InChIKey: UWIMWJDBWPHTDN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 644.74, ALogP 4.5, HBA 9, HBD 4, PSA 153.17, QED 0.17
Compound (SMILES): C=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ccnc3cc2OCC)CC1
InChIKey: KVOZGEJRFWGHFZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) incubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 535.04, ALogP 6.26, HBA 5, HBD 2, PSA 92.79, QED 0.33
Compound (SMILES): CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(Cl)c2Cl)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: VFWPTBLHVAKSDF-HNZCNSHZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 645.03, ALogP 7.95, HBA 5, HBD 3, PSA 90.9, QED 0.24
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCCN4CCCC4=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: KOJVCNFKJBFQCO-RQXXJAGISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 484.52, ALogP -0.84, HBA 11, HBD 4, PSA 173.65, QED 0.31
Compound (SMILES): COc1nnc(-c2ccc3[nH]nc(C)c3c2)n1Cc1ccc(Cl)cc1
InChIKey: UIGHZXSOOXCIDO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 353.81, ALogP 3.84, HBA 5, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): CCNc1ccnc(NC(=O)[C@H]2O[C@@H](n3cc(-n4cccn4)c4c(N)ncnc43)C[C@@H]2O)c1
InChIKey: LYDQTUUSTQHNQQ-LESCRADOSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.48, ALogP 1.31, HBA 11, HBD 4, PSA 158.03, QED 0.34
Compound (SMILES): O=C(NC1N=C(c2ccncc2)c2ccccc2NC1=O)c1ccccc1CN1CCOCC1
InChIKey: AQQVMWPQPYINGZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.52, ALogP 2.46, HBA 6, HBD 2, PSA 95.92, QED 0.62
Compound (SMILES): C=CC(=O)N1CCN2Cc3cc(F)c(-c4c(O)cccc4Cl)c(F)c3OC[C@H]2C1.O
InChIKey: XJFALJRMFJSASP-BTQNPOSSSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 420.84, ALogP 3.58, HBA 4, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N3CC(C)(C)C3)c3cc[nH]c3n1)CN(C)CC2
InChIKey: RMXJTHXQASHJKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 547.69, ALogP 4.47, HBA 8, HBD 3, PSA 115.48, QED 0.31
Compound (SMILES): CC1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)/C(=N/c2ccc(F)cc2)S1
InChIKey: SHKNIJKASRGSEG-XLNRJJMWSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 (unknown origin) using GST-tagged AKT as substrate by SPR analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 398.29, ALogP 5.79, HBA 3, HBD 1, PSA 44.7, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(/N=C(\N)NC(=O)c2ccccc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: MZCSZKUGSZYGBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 599.12, ALogP 4.94, HBA 4, HBD 2, PSA 129.58, QED 0.25
Compound (SMILES): CCS(=O)(=O)n1cc(-c2ccnc(Nc3cc(NC(=O)C=C(C)C)c4c(cnn4CCN(C)C)c3)n2)c2ccccc21
InChIKey: TYPQOGNWOBATAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 586.72, ALogP 4.86, HBA 10, HBD 2, PSA 127.04, QED 0.22
Compound (SMILES): Cc1cnc(OCc2cn(-c3ccnc(C)c3)nn2)nc1
InChIKey: ZDNSEOYRLXQGFM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 282.31, ALogP 1.65, HBA 7, HBD 0, PSA 78.61, QED 0.72
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)cc1N(C)C
InChIKey: PEMAQIOMBHRWQK-AVRWGWEMSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 583.69, ALogP 5.46, HBA 9, HBD 3, PSA 128.79, QED 0.27
Compound (SMILES): CC(C)n1ccc2cccc(-c3cnc(NCc4ccco4)n4cnnc34)c21
InChIKey: DSZFRMLBXFMBQY-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 151.65 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.43, ALogP 4.53, HBA 7, HBD 1, PSA 73.18, QED 0.49
Compound (SMILES): CN(C)C(=O)C(CCN[C@@H]1C[C@H]1c1ccc(F)cc1)(c1ccccc1)c1ccccc1
InChIKey: HXJZOQIIPSJTIK-LOSJGSFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 416.54, ALogP 4.74, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): O=C(O)c1cccc(OCc2ccc(F)cc2)c1
InChIKey: IRGZUAFLKNHSLJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 246.24, ALogP 3.1, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2nn(Cc3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: BNGUGFLSOZMPOG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.87, ALogP 4.37, HBA 4, HBD 2, PSA 84.22, QED 0.49
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)N1CCOCC1
InChIKey: OMXDLKYNTSGZBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 585.52, ALogP 4.19, HBA 4, HBD 1, PSA 112.95, QED 0.36
Compound (SMILES): O=C(CCCNC(=O)C(Cl)Cl)Nc1ccc([As]2SCCCS2)cc1
InChIKey: DTGHVDZXIKYWSP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.29
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2NC(=O)c2nnn[nH]2)cc1
InChIKey: BYUSYTMYELKFDP-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 498.47, ALogP 4.5, HBA 6, HBD 3, PSA 125.65, QED 0.31
Compound (SMILES): CC(C)Oc1cc(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: BZUKPVOGNIOGBQ-XMMPIXPASA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 589.14, ALogP 5.57, HBA 9, HBD 1, PSA 84.75, QED 0.29
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(=O)[nH]c2cc(C(N)=O)ccc21
InChIKey: UBMBLUWDCOEQPJ-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.6, ALogP 1.92, HBA 10, HBD 4, PSA 197.94, QED 0.18
Compound (SMILES): N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)C1CC2(CCCC2)CN1C(=O)OCc1cccc(Cl)c1
InChIKey: UWPNCBLVRGKFGW-CTCAENTCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 472.97, ALogP 3.15, HBA 5, HBD 2, PSA 111.53, QED 0.66
Compound (SMILES): CC1=NN(c2nc(-c3cccc(F)c3)cs2)C(=O)/C1=C/c1ccc(C(=O)O)cc1
InChIKey: WFASWRSKABNJMP-RQZCQDPDSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 407.43, ALogP 4.45, HBA 5, HBD 1, PSA 82.86, QED 0.65
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(c5ccccc5)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: KSYRPYAWNHUPGY-IMIIHFCZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.58, ALogP 0.82, HBA 11, HBD 4, PSA 156.58, QED 0.3
Compound (SMILES): CCNC(=O)c1cn(-c2cccc(N(C)C)c2)c(=O)c2cc(OC)c(OC)cc12
InChIKey: LHYOGEPMJRFVLN-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 2.82, HBA 6, HBD 1, PSA 72.8, QED 0.69
Compound (SMILES): CC(C)Nc1nc(-c2ccc(O)cc2O)cs1
InChIKey: DAKKOTWBESXNEQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L-DOPA as substrate incubated for 10 to 20 mins by MBTH dye based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 250.32, ALogP 3.04, HBA 5, HBD 3, PSA 65.38, QED 0.78
Compound (SMILES): O=C(CNc1cc(N2CCN(c3ccc(F)cc3)CC2)nc(-c2ccccn2)n1)NO
InChIKey: GHIDOILLTARFSG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.45, ALogP 1.92, HBA 8, HBD 3, PSA 106.51, QED 0.41
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(NC(=O)CCCN(C)C)cc2)C[C@H]1Nc1nccc(-c2c(-c3ccccc3)nn3ccccc23)n1
InChIKey: KHBKMPDJKIORDY-PWUYWRBVSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of Nano-Luc fused JNK2 (unknown origin) expressed in HEK293T cells pretreated for 3 hrs followed by K5-tarcer addition and measured after 1 hr by NanoBRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 602.74, ALogP 5.31, HBA 8, HBD 2, PSA 107.76, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CNc1c(N[C@@H](CC(N)=O)C(=O)O)c(=O)c1=O)Cc1ccccc1
InChIKey: MZIYACIPFAVDFO-KBPBESRZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid-beta (unknown origin) aggregation at 1:10 compound:amyloidbeta ratio incubated for 24 hrs by ThT fluorescence assay
Measurement: IC50 = 17520 nM (pChEMBL 4.760000228881836)
Descriptors: MW 460.49, ALogP 0.57, HBA 8, HBD 5, PSA 176.92, QED 0.3
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCOCC3)nc2)n1
InChIKey: WVCJRTCHVUNXST-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 525.59, ALogP 2.32, HBA 10, HBD 2, PSA 158.18, QED 0.42
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NC[C@@H](N)c3ccc(F)c(F)c3)nc21
InChIKey: UMKQKOITBWLXGX-CQSZACIVSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 375.43, ALogP 2.96, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC4CCC(F)(F)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: AHSCEIIJIDWUSO-GRXQJBFDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.5, ALogP 0.97, HBA 10, HBD 4, PSA 153.34, QED 0.41
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(NS(=O)(=O)C4CC4)cc3)CC2)ncc1C(N)=O
InChIKey: KKCDGPQKFMHGKF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 561.67, ALogP 3.84, HBA 9, HBD 3, PSA 163.33, QED 0.35
Compound (SMILES): CCOc1ccc(NC(=O)N/N=C/c2ccc(C(=O)O[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)cc1
InChIKey: BMPFIVXOUFNCEV-YDPIODPYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 593.68, ALogP 5.61, HBA 9, HBD 2, PSA 125.94, QED 0.18
Compound (SMILES): CCC(CC)n1ccc2c(C(=O)NCc3c4c(c(C)[nH]c3=O)CCCC4)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
InChIKey: FZGHRFDQOUZSHP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 551.69, ALogP 5.65, HBA 5, HBD 3, PSA 104.68, QED 0.24
Compound (SMILES): Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)cc1
InChIKey: QNUACCMSCPINIY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): O=C(CCCCCCCNC(=O)c1ncc(-c2ccc(C(F)(F)F)cc2)o1)NO
InChIKey: VJSUSJAIUOGNLQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 141.55 nM (pChEMBL 6.849999904632568)
Descriptors: MW 413.4, ALogP 3.94, HBA 5, HBD 3, PSA 104.46, QED 0.31
Compound (SMILES): CC(C)[C@]1(O)C(OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C
InChIKey: JJSYXNQGLHBRRK-LEWIRDDKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to recombinant SARS-CoV-2 Nsp9 assessed as dissociation constant by Mass spectrometry analysis
Measurement: Kd = 48050 nM (pChEMBL 4.320000171661377)
Descriptors: MW 493.55, ALogP -0.19, HBA 9, HBD 7, PSA 172.7, QED 0.28
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1OCCCN1CCCCC1
InChIKey: QODBZUKFACSZNY-DHZHZOJOSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 477.6, ALogP 5.74, HBA 6, HBD 1, PSA 68.23, QED 0.28
Compound (SMILES): O=C(NCc1cn2cc(CN3CCC4(CC3)CC4)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: OVUJYGTWBFFDLO-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 442.52, ALogP 2.65, HBA 7, HBD 1, PSA 84.01, QED 0.51
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: YELRJDZMGIQULK-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 597.6, ALogP 3.85, HBA 8, HBD 3, PSA 146.16, QED 0.22
Compound (SMILES): Cc1cc(C(=O)n2ccc3cccnc32)cc(C)c1O
InChIKey: IIPAGXTZTTVAQE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 266.3, ALogP 3.05, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): Cn1ncc2cc(-c3ncc4c(ccn4CC4(C)CCNCC4)c3-c3ccc(C#N)c(F)c3)ccc21
InChIKey: PFIZMWHCYFWQEI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 478.58, ALogP 5.66, HBA 6, HBD 1, PSA 71.46, QED 0.36
Compound (SMILES): CC(C)Nc1ccc(NC(=O)Nc2ccccc2)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: FSFKHBLXWAEAQF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 402.46, ALogP 4.56, HBA 6, HBD 5, PSA 119.65, QED 0.32
Compound (SMILES): CC(=O)Nc1ccccc1SCC1CCC(=O)NC1=O
InChIKey: UELXYEXGBZIFJJ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 292.36, ALogP 1.79, HBA 4, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): OC(CNCc1ccccn1)Cn1c2ccccc2c2ccccc21
InChIKey: YMIFEAGMULFMBQ-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 331.42, ALogP 3.34, HBA 4, HBD 2, PSA 50.08, QED 0.57
Compound (SMILES): C=CC(=O)NC1CC(COc2cccc(C(F)(F)F)c2)C1
InChIKey: GRMKNJZPXSLMGX-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 mediated gene transcription in human MCF7 cells incubated overnight by luciferase reporter assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 299.29, ALogP 3.17, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCS(=O)(=O)N1CCC(Nc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIKey: LYQVFOFDUCQKFD-PGRDOPGGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 516.67, ALogP 3.86, HBA 8, HBD 2, PSA 116.76, QED 0.52
Compound (SMILES): O=c1nc(N2CCCC2)n2ccc(C(F)(F)F)cc2c1-c1ccccc1F
InChIKey: NAPDEWYEBGGMHP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 377.34, ALogP 4.12, HBA 4, HBD 0, PSA 37.61, QED 0.63
Compound (SMILES): Cn1cc(-c2ccnc(Nc3cccc(OCCCCn4ccnc4[N+](=O)[O-])c3)n2)c2ccccc21
InChIKey: JHVNLLGIMZKVOV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 483.53, ALogP 5.34, HBA 9, HBD 1, PSA 112.93, QED 0.16
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)N3CCC(NCCc4ccccc4)CC3)c2)o1
InChIKey: SNNQPXKBHJFXTJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 447.54, ALogP 4.15, HBA 5, HBD 2, PSA 97.8, QED 0.57
Compound (SMILES): O=C(NCc1cn2ccc(Br)cc2n1)c1cccc2[nH]ncc12
InChIKey: DONMWOSWKKSYEU-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 370.21, ALogP 2.9, HBA 4, HBD 2, PSA 75.08, QED 0.58
Compound (SMILES): COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cnc1C(=O)NC1CC1
InChIKey: WWJJXHPSYKGLJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 2633 nM (pChEMBL 5.579999923706055)
Descriptors: MW 437.5, ALogP 2.01, HBA 8, HBD 1, PSA 90.22, QED 0.58
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1)c1ccnc2ccccc12
InChIKey: FWGBSERBTNODSZ-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 511.59, ALogP 5.15, HBA 5, HBD 1, PSA 61.36, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: JTEVMAGJHHUCKD-KRWDZBQOSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 506.51, ALogP 2.52, HBA 8, HBD 4, PSA 173.63, QED 0.3
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(Cl)cc2)CC1
InChIKey: GXSSDXNEALETHS-GJZGRUSLSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 388.86, ALogP 1.25, HBA 4, HBD 2, PSA 116.29, QED 0.76
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCC(=O)Nc1cccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c1
InChIKey: OSHSZIUETDVPOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 818.84, ALogP 3.34, HBA 13, HBD 5, PSA 232.27, QED 0.06
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)c3ccccc23)cc1
InChIKey: DJOPDQNHJUNVIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 504.06, ALogP 5.4, HBA 5, HBD 1, PSA 53.52, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)c1
InChIKey: ULHNZEYUJSPANW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 182.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 465.24, ALogP 3.87, HBA 7, HBD 4, PSA 133.9, QED 0.19
Compound (SMILES): c1cnc2[nH]c(-c3ccc4ncsc4c3)cc2c1
InChIKey: QRGKXQIKAUCLMG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 251.31, ALogP 3.84, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: GYZUCBQDVLDCAJ-NNNMOVKDSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 3282.74
Compound (SMILES): Clc1ccccc1C(c1cc2cc(Br)ccc2o1)n1ccnc1
InChIKey: SFXSFFNFFGUAIY-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testis C17, 20 lyase activity using 17alpha-[1,2-3H] hydroxyprogesterone incubated for 30 mins in presence of NADPH generating system
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.66, ALogP 5.68, HBA 3, HBD 0, PSA 30.96, QED 0.45
Compound (SMILES): O=C(Cc1noc(-c2ccc(-c3ccc(Cl)cc3)cc2)n1)NO
InChIKey: MXLONLRCIHSVMS-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.74, ALogP 3.1, HBA 5, HBD 2, PSA 88.25, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)Cc2c(NCCN(C)C)ccc(CO)c2C3)cc1
InChIKey: CTVUQJMPVRUUHN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Activation of recombinant human ACE2 using McaAPK(Dnp)-OH as substrate preincubated for 15 mins followed by substrate addition spectra max Gemini M5 fluorescence plate reader analysis
Measurement: EC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.6, ALogP 3.72, HBA 6, HBD 2, PSA 78.87, QED 0.39
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cccc(C(N)=O)c2)c(C(F)(F)F)c1
InChIKey: ZMHPHUBIVZSYHK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 351.32, ALogP 4.05, HBA 2, HBD 2, PSA 80.39, QED 0.85
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccccc4)n3n2)CC1
InChIKey: IOMVZMIXBDMKIE-AFARHQOCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 531.69, ALogP 4.61, HBA 8, HBD 3, PSA 117.65, QED 0.32
Compound (SMILES): CN(C)Cc1cc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc2s1
InChIKey: XGVJCHZLFGDXEV-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.48, ALogP 2.9, HBA 7, HBD 1, PSA 75.19, QED 0.75
Compound (SMILES): FC(F)(F)c1ccc2c(SCCCCCn3cnc(CN4CCOCC4)c3)ccnc2c1
InChIKey: UEZJAHLAEKXBTP-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of GTP-tagged recombinant Rac1 (unknown origin) PAK binding domain expressed in HEK293T cells by pull- down assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 464.56, ALogP 5.24, HBA 6, HBD 0, PSA 43.18, QED 0.32
Compound (SMILES): O=C(Nc1cncc(Cl)c1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: NYALOAOGECQGAB-SMDDNHRTSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 332.77, ALogP 3.56, HBA 3, HBD 1, PSA 58.12, QED 0.81
Compound (SMILES): Cl.Cl.Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@H]3CCCN3)cc2)cc1
InChIKey: UFARUDAPUKLDQM-PPLJNSMQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 444.54, ALogP 3.47, HBA 5, HBD 4, PSA 105.48, QED 0.4
Compound (SMILES): O=C(CSc1c[nH]c2ccccc12)c1ccc(Cl)c(Cl)c1
InChIKey: RNBZWISIKYEVNJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in HEK293T cells incubated for 24 hrs by CCK-8 assay
Measurement: EC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 336.24, ALogP 5.45, HBA 2, HBD 1, PSA 32.86, QED 0.51