lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cnc(Nc2ccc(-c3ccsc3)cn2)nc1NC1CCNCC1
InChIKey: MZYMYTQHMMTSON-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 386.91, ALogP 4.16, HBA 7, HBD 3, PSA 74.76, QED 0.61
Compound (SMILES): CCN(c1cc(-c2ccc(OCCOC)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1
InChIKey: YAYHRYAVXZWUIJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 588.79, ALogP 5.62, HBA 6, HBD 2, PSA 86.9, QED 0.27
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3ccccn3)cc12
InChIKey: PFYSTXWNQVFKTC-IGKWTDBASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay
Measurement: IC50 = 125.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 591.67, ALogP 2.54, HBA 8, HBD 4, PSA 168.58, QED 0.22
Compound (SMILES): CN1Cc2cc(NC(=O)COc3ccc(Cl)cc3)ccc2NC1=O
InChIKey: MJQPONQVWJZQKP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 14220 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.79, ALogP 3.33, HBA 3, HBD 2, PSA 70.67, QED 0.89
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(O)c4c(cccc4OC)N[C@@H]3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: QXFXDJATKPXTFF-LIMHOZKTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from guinea pig brain membrane MOP incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 416.52, ALogP 2.5, HBA 7, HBD 2, PSA 80.26, QED 0.43
Compound (SMILES): CC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: NOUHLRFIHZNYKG-HZPDHXFCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 19.29 nM (pChEMBL 7.710000038146973)
Descriptors: MW 330.54
Compound (SMILES): CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(C(=O)N[C@@H]4CCOc5ccccc54)cc32)C(=N)N1
InChIKey: DMZSBXNGCZIMPB-NHCUHLMSSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum 3D7 HA-glms-tagged PMX using DABCYL-HSFIQEGKEE-EDANS as substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 476.58, ALogP 4.08, HBA 5, HBD 3, PSA 103.75, QED 0.6
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1-n1cnc2cnc(Nc3ccc(C#N)cc3)nc21
InChIKey: GBIZDABECURRFX-ONEGZZNKSA-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 in luciferase reporter activity by single-round assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 391.44, ALogP 4.58, HBA 7, HBD 1, PSA 103.21, QED 0.51
Compound (SMILES): Clc1ncc(Cl)c(-n2ccc3ncccc32)n1
InChIKey: KBGCWMXCIHNWOI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 265.1, ALogP 3.12, HBA 4, HBD 0, PSA 43.6, QED 0.63
Compound (SMILES): CC(C)CC1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C
InChIKey: FWNYUNNYPOWOMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 404.5, ALogP 1.69, HBA 7, HBD 2, PSA 121.52, QED 0.78
Compound (SMILES): CC(C)(NC(=O)OC1CCCCC1)c1csc(-c2ccc(F)cc2)n1
InChIKey: HFXPDRGLONRRRT-UHFFFAOYSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of full length NTMT1 (1 to 222 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using GPKRIA as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by microplate reader method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.47, ALogP 5.24, HBA 4, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): Nc1cccc2c(=O)n(CC(=O)Nc3ccccc3)sc12
InChIKey: CGQDOEQQAVXZIJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 10977 nM (pChEMBL 4.960000038146973)
Descriptors: MW 299.36, ALogP 2.28, HBA 5, HBD 2, PSA 77.12, QED 0.73
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C5CCCC5)CC4)cc3n2)c(OCCCN2CCOCC2)c1
InChIKey: DODJFSFVLOSCBU-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 519.69, ALogP 4.18, HBA 8, HBD 0, PSA 54.71, QED 0.39
Compound (SMILES): Cc1nn2cnc3[nH]ccc3c2c1C1CCCCC1
InChIKey: MSDJODCHVURVOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 254.34, ALogP 3.57, HBA 3, HBD 1, PSA 45.98, QED 0.72
Compound (SMILES): C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2CC)CC1
InChIKey: KIOUHKXYVOONFH-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 378.45, ALogP 3.7, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)[C@@H]2CC[C@@H](c3ccncc3)C[C@@H]2C)c1
InChIKey: HMILURVWXSNJDE-VXIWKAIFSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 352.48, ALogP 4.49, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCN4CCOCC4)CCC3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: JAJJFOSDNIFFDH-YPAWHYETSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 443.63, ALogP 4.73, HBA 5, HBD 2, PSA 62.16, QED 0.62
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: DFCAXDPZUGKTHK-XMKKDGKYSA-N
Target: Melanoma-associated antigen 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43358
Assay: Binding affinity to MAGEA4 (unknown origin) expressed in Escherichia coli BL21-(DE3) by isothermal titration calorimetry
Measurement: Kd = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1905.2
Compound (SMILES): COc1ccc(-c2cnc3sc(N4CCC(C)(N)CC4)nn23)c(F)c1
InChIKey: OMAFQZGNHUKXMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 361.45, ALogP 2.92, HBA 7, HBD 1, PSA 68.68, QED 0.78
Compound (SMILES): CNc1cnccc1C(=O)O
InChIKey: JHSWDRAGEBOUER-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9me3 as substrate and measured by LANCE TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 152.15, ALogP 0.82, HBA 3, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): CCc1ccccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIKey: GUMJYOLLEFQSSI-VWLOTQADSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by TR-FRET based LANCE cAMP assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 519.73, ALogP 5.26, HBA 5, HBD 2, PSA 79.26, QED 0.42
Compound (SMILES): Cc1c[nH]c2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: UCGHLEXLXUAQLD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.98, HBA 2, HBD 1, PSA 49.93, QED 0.75
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccccc2F)n1
InChIKey: ZMIPRHNWOMKZFW-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.35, ALogP 2.22, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)c1cn(CCCCCCCS)c2ccccc12
InChIKey: FTIQSFUARUSBCR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 187.95 nM (pChEMBL 6.730000019073486)
Descriptors: MW 424.65, ALogP 6.08, HBA 3, HBD 2, PSA 34.03, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)NCCCOc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FSTNEONHFSITNG-VUSXLKHPSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduction in choline release measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 604.85, ALogP 4.63, HBA 6, HBD 4, PSA 138.95, QED 0.29
Compound (SMILES): COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccccc21
InChIKey: NIPWZZBPFRFZBX-HXUWFJFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin (67 to 406 residues) expressed in HEK293 cells using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp as fluorescent quenching substrate incubated for 1 hr by FRET analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 414.51, ALogP 1.87, HBA 6, HBD 2, PSA 84.83, QED 0.64
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CC1)CCN(Cc1cc(F)ccc1F)C2=O
InChIKey: UBVAVSVJDWISIE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 incubated for 40 min in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 384.43, ALogP 3.62, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COc1cc(N2CCC(N3CCN(CCO)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: KRXROXSPQRVKGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using ATP-labelled peptide substrate by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 631.2, ALogP 3.58, HBA 11, HBD 4, PSA 135.19, QED 0.25
Compound (SMILES): O=C(O)C1CN(Cc2ccc(C3=NOC(c4ccc(Br)cc4)C3)cc2)C1
InChIKey: ZCCQERTXCJYDNO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 415.29, ALogP 3.83, HBA 4, HBD 1, PSA 62.13, QED 0.81
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)N6CCN(C)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: AVRBVMKOJOTOJE-KTQFYHDFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 582.87, ALogP 7.48, HBA 4, HBD 1, PSA 70.08, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(N3N=C(c4ccc(F)cc4)CCC3=O)n(C)c(=O)c2C#N)cc1
InChIKey: BXSBHQJCBIHRNR-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.43, ALogP 3, HBA 7, HBD 0, PSA 100.58, QED 0.63
Compound (SMILES): CCC(CN)=C1CN(c2nc(Oc3cnc(C)nc3)nc3[nH]c4c(NC)cc(F)cc4c23)C1
InChIKey: DLGMVKDCPVVQJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel assessed as maximum inhibition rate at -80 mV holding potential incubated for 120 seconds by whole cell-automated voltage clamp analysis assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 448.51, ALogP 3.67, HBA 8, HBD 3, PSA 117.87, QED 0.38
Compound (SMILES): C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIKey: ZTNYCXFMFVBHIY-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 566.66, ALogP 5.05, HBA 7, HBD 1, PSA 66.41, QED 0.34
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4ccnc5[nH]ccc45)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: VSHUCAXTGXIPAA-LNLSOMNWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 620.8, ALogP 5.23, HBA 6, HBD 2, PSA 93.8, QED 0.27
Compound (SMILES): Cc1ccc(-c2c3c([nH]c(=O)c2C#N)C(CC(F)(F)F)CCC3)cc1
InChIKey: HNBKZQZFLHKEDL-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 346.35, ALogP 4.59, HBA 2, HBD 1, PSA 56.65, QED 0.86
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1F)C(=O)c1ccccc1C(F)(F)F)NC1CCCCC1
InChIKey: JBQWLEPVSMBVRS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 495.47, ALogP 4.05, HBA 4, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)ccc12)C1CC1
InChIKey: LDGJWNZFGYFENB-YWZLYKJASA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 558.95, ALogP 4.38, HBA 7, HBD 4, PSA 129.62, QED 0.28
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4ccc(F)c(C#N)c4)cc23)C1
InChIKey: NWJRWDCKCSRHFK-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 3.79, HBA 6, HBD 1, PSA 81.91, QED 0.73
Compound (SMILES): O=C(CNc1cc(Cl)cc(C(F)(F)F)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: NOPGKAAZRJTLHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 452.87, ALogP 3.83, HBA 5, HBD 3, PSA 85.94, QED 0.55
Compound (SMILES): Cc1ccc(/C=C2\COc3cc4ccccc4cc3C2=O)cc1
InChIKey: FLULNGXBPOKKGQ-VCHYOVAHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 48.48 nM (pChEMBL 7.309999942779541)
Descriptors: MW 300.36, ALogP 4.81, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): COC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cccc(C(F)(F)F)c2)cc1OC
InChIKey: PFJJUJBDSFKUPD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by PatchXpress assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 582.94, ALogP 6.12, HBA 8, HBD 1, PSA 123.86, QED 0.28
Compound (SMILES): O=C(CCl)NCc1ccc2[nH]ncc2c1
InChIKey: ISIFBXASHNTXOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using Ser/Thr 03 peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 223.66, ALogP 1.42, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C=O
InChIKey: QEFNGCVVYMRFIJ-KBPBESRZSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 373.36, ALogP 1.35, HBA 7, HBD 4, PSA 127.53, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc(F)cc3)cc1)OC2.[Br-]
InChIKey: LBJZLRIWNYWKCG-CMKUNUBPSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 406.43, ALogP 3.93, HBA 4, HBD 0, PSA 48.64, QED 0.48
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)N1CCN(c2ccccc2Cl)CC1
InChIKey: QYLFWHPIMLGNPL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.83, ALogP 3.57, HBA 3, HBD 2, PSA 64.26, QED 0.74
Compound (SMILES): O=C(Nc1cc(Oc2ccncc2)cc(Oc2ccc(F)cc2)c1)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: YWIWPIZDMVODQN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 66.92 nM (pChEMBL 7.170000076293945)
Descriptors: MW 533.99, ALogP 6.97, HBA 5, HBD 2, PSA 83.92, QED 0.28
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIKey: MDLHMWDJSUJDBH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 449.54, ALogP 3.38, HBA 8, HBD 3, PSA 115.9, QED 0.42
Compound (SMILES): Cn1ccnc1-c1ccc2c(c1)CCN(S(=O)(=O)c1ccc3c(c1)CCO3)C2
InChIKey: LBPFUDXLAJFMBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 3718 nM (pChEMBL 5.429999828338623)
Descriptors: MW 395.48, ALogP 2.77, HBA 5, HBD 0, PSA 64.43, QED 0.68
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@H]1CNCCO1)S(=O)(=O)c1ccc(NO)cc1
InChIKey: GMHGWSUDCADZQO-PZUNEJSGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 550.68, ALogP 1.82, HBA 9, HBD 5, PSA 149.46, QED 0.24
Compound (SMILES): CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: NZMFVJNZGKELJC-POHAHGRESA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 290.34, ALogP 2.34, HBA 5, HBD 0, PSA 51.13, QED 0.78
Compound (SMILES): Nc1nc2c(ncn2C[C@H](COCP(=O)([O-])[O-])OCC(O)P(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: CVTIKPWJHQIBIG-UIAPRUFOSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 443.25, ALogP -2.27, HBA 10, HBD 7, PSA 243.34, QED 0.19
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4cc5cccc(C(=O)NC)c5cn4)CC3)cc2[nH]c1=O
InChIKey: RLWLFXINNNSDCN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.55, ALogP 2.72, HBA 6, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2Cl)nn1C
InChIKey: FQBULNWVYGZWDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.03, ALogP 4.11, HBA 9, HBD 2, PSA 104.1, QED 0.39
Compound (SMILES): COc1ccc(C2CC2)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(=O)C1CC1
InChIKey: DNSVKTPDWDLHAH-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 19280 nM (pChEMBL 4.710000038146973)
Descriptors: MW 412.51, ALogP 3.67, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CN1CC(F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(C#N)c1)CC3
InChIKey: XGHHYQRTIHXXHI-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 400.39, ALogP 1.91, HBA 5, HBD 1, PSA 94.26, QED 0.79
Compound (SMILES): Cc1cc(Nc2nc(NCc3c(F)cc(F)cc3F)nc3[nH]ncc23)n[nH]1
InChIKey: NJHSMKLVWAZXOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 374.33, ALogP 3.16, HBA 6, HBD 4, PSA 107.2, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XOYJWBOEURENBY-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.35, ALogP 2.05, HBA 6, HBD 2, PSA 132.4, QED 0.36
Compound (SMILES): C[C@H]1c2cccc(-c3cnn(C4COC4)c3)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: LUYDFMYIIATRPY-DOTOQJQBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1 receptor in HEK293 cells assessed as increase in cyclic AMP production measured after 60 mins in presence of dopamine by HTRF assay
Measurement: EC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 486.4, ALogP 4.48, HBA 5, HBD 1, PSA 67.59, QED 0.58
Compound (SMILES): O=C(O)c1ccc(NC(=S)Nc2nc(-c3ccc([N+](=O)[O-])c(S(=O)(=O)NCc4ccccc4)c3)cs2)cc1O
InChIKey: CINODQKJJCPQDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 585.65, ALogP 4.41, HBA 9, HBD 5, PSA 183.79, QED 0.11
Compound (SMILES): COC(=O)O[C@H]1C[C@H]2O[C@@H]2c2cc(OC)cc(O)c2C(=O)O[C@@H](C)C/C=C\C(=O)[C@H]1OC(=O)OC
InChIKey: PHKULCIALMYPAH-KUIGSFNJSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.45, ALogP 2.61, HBA 12, HBD 1, PSA 156.42, QED 0.37
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N4CCOCC4)ccc3[nH]2)c1-c1ccccc1
InChIKey: PJOPSONEJPSZDM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 400.48, ALogP 4.57, HBA 4, HBD 2, PSA 74.01, QED 0.49
Compound (SMILES): CCOC(=O)C1CCCN(CCCN2CC3C4(c5ccccc5)CCCC3(c3ccccc3)CC2C4)C1
InChIKey: PJDXGSQRTZVALJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT-1 expressed in human HEK293 cells assessed as inhibition of [3H]GABA uptake
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 500.73, ALogP 5.81, HBA 4, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)c1cccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C(F)(F)F)c43)c12
InChIKey: MFYVXKJBWUVUCP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human Androgen receptor
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 431.37, ALogP 4.76, HBA 5, HBD 1, PSA 89.37, QED 0.27
Compound (SMILES): O=C1OC(c2cccs2)(c2cccs2)CC(O)=C1Sc1ccccc1Cl
InChIKey: VUUGDZFUQSSCMC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 420.96, ALogP 6.22, HBA 6, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC[C@H](N)C2)c1
InChIKey: VFLKUTDOBPKJLJ-INIZCTEOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 405.45, ALogP 4.42, HBA 4, HBD 2, PSA 70.83, QED 0.53
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C)[C@@H](C)CC
InChIKey: UVVWKHNVNZMJPK-GRHYQCSTSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to MBP-tagged human recombinant AF9 (487 to 568 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 821.07, ALogP 0.68, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(I)ccc1Cl
InChIKey: BKHFZBYJHHDACS-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 78910 nM (pChEMBL 4.099999904632568)
Descriptors: MW 518.16, ALogP 6.28, HBA 3, HBD 2, PSA 66.4, QED 0.4
Compound (SMILES): CCCN(CC[C@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: DRPLAOXTIXKDEC-UQMYLEDRSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.45, ALogP -1.46, HBA 11, HBD 5, PSA 185.87, QED 0.33
Compound (SMILES): Cc1ccc(Cl)cc1C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIKey: KINAVXDHYKYCLE-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.29, ALogP 5.98, HBA 3, HBD 2, PSA 66.4, QED 0.56
Compound (SMILES): Cc1cc(N(C)C(=O)[C@H]2CC[C@H](Oc3ccc(F)cc3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIKey: GJHNTJDKWVLGHO-WATLYSKOSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 453.6, ALogP 4.53, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: NWOAWPYSTZJWRK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorescent as substrate measured for 15 mins by fluorescence based microtiter plate assay
Measurement: IC50 = 249.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 311.38, ALogP 2.51, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CS/C(C(=O)O)=C(/C(N)=O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PNUQGRIALHGKEH-DYYKIGPLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 2168.47
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2ccccc2OCF)cc1
InChIKey: WQCNVPVPOZIAEQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1R expressed in SK-N-MC cells assessed as inhibition of DA-induced cAMP production pretreated with compound for 15 mins followed by dopamine EC70 addition measured after 15 mins by HTRF assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.34, ALogP 2.57, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): CCOc1cc(C#N)cc2c1OCC(C)(C)C2=O
InChIKey: XZZGXNGZRSDENE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.28, ALogP 2.56, HBA 4, HBD 0, PSA 59.32, QED 0.8
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(F)cc4)cc3c2n1-c1ccc(F)cc1
InChIKey: SVRXRTNWAJNBEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 487.2 nM (pChEMBL 6.309999942779541)
Descriptors: MW 371.39, ALogP 5.83, HBA 3, HBD 0, PSA 30.71, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(Cn2sc3ccccc3c2=O)cc1
InChIKey: ZBKIYZUDBOQUME-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using RHKKAc-AMC fluorogenic substrate by microtiter plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.34, ALogP 2.23, HBA 5, HBD 2, PSA 71.33, QED 0.58
Compound (SMILES): O=C(CCCCCCn1cc(C(=O)NC2CCCCCCC2)c2ccccc21)NO
InChIKey: XTBZRKJGXCYVGL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 413.56, ALogP 4.94, HBA 4, HBD 3, PSA 83.36, QED 0.31
Compound (SMILES): C[C@@H]1OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CO
InChIKey: GFZKPRZGOZINHQ-CABZTGNLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 455.4, ALogP 1.08, HBA 10, HBD 2, PSA 139.82, QED 0.69
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OC)cc1
InChIKey: JGPFJTIFNVWCCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 30.63 nM (pChEMBL 7.510000228881836)
Descriptors: MW 318.4, ALogP 2.22, HBA 4, HBD 2, PSA 59.59, QED 0.49
Compound (SMILES): Fc1ccc(CN2CCc3cc(NC(=S)Nc4ccccc4)ccc32)cc1
InChIKey: NYOCVTIDJWHZRE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.49, ALogP 5.2, HBA 2, HBD 2, PSA 27.3, QED 0.61
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)c2ccc(Br)c3ccccc23)c1
InChIKey: IOXYYSWDFMJDKY-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of human FABP5
Measurement: IC50 = 72800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 406.26, ALogP 4.1, HBA 3, HBD 2, PSA 83.47, QED 0.68
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: LLUGGRUCAIEBDR-HWWYHQDPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1168.45
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2Cc3ccccc3C2)cc1
InChIKey: QCKGAEKQACBALR-QHCPKHFHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 428.47, ALogP 3.97, HBA 3, HBD 2, PSA 85.23, QED 0.64
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(Cl)c3)ncc2Cl)c2ccccc21
InChIKey: VJZDASCBBYGHHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 628.63, ALogP 5.56, HBA 9, HBD 1, PSA 86.6, QED 0.28
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2CCC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: IDPUNYDJJOWODU-LJQANCHMSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 456.98, ALogP 2.45, HBA 6, HBD 2, PSA 90.46, QED 0.69
Compound (SMILES): COc1cc2cc(C)c(NCc3ccccc3)nc2cc1OCCCN1CCCC1
InChIKey: RKABCGHZIDEUNT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.54, ALogP 5.03, HBA 5, HBD 1, PSA 46.62, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NCC(=O)N/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: VQTLMFWXGTZGQE-QYQHSDTDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 463.52, ALogP 1.81, HBA 6, HBD 3, PSA 133.96, QED 0.46
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCN)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: YXIBEMYOGWJEQC-HSTSIONXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 2431.85
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCN3CCC(Oc4ccccc4Cc4ccccc4)CC3)C(N)=O)=[N+]1[B-]2(F)F
InChIKey: GCYZMYGQOPLJKA-DTFOHTQKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 2692 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1214.28
Compound (SMILES): O=C1N(CCCCN2C(=O)C(O)(c3c[nH]c4ccccc34)c3ccccc32)c2ccccc2C1(O)c1c[nH]c2ccccc12
InChIKey: RDZQQYVVJJKQPW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 582.66, ALogP 5.29, HBA 4, HBD 4, PSA 112.66, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: ISXOAFKPXZKJSN-HXUWFJFHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 636.58, ALogP 6.57, HBA 8, HBD 3, PSA 107.64, QED 0.18
Compound (SMILES): Cc1c(CC[S+]([O-])CCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: JDSRGPIMIYZHLG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production and measured after 24 hrs by enzyme immuno-assay (EIA)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.56, ALogP 3.63, HBA 7, HBD 0, PSA 114.5, QED 0.23
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccc(F)cc32)cc1
InChIKey: ZGAJUIGSHSAQMZ-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 446.46, ALogP 4.16, HBA 3, HBD 2, PSA 85.23, QED 0.62
Compound (SMILES): COc1ccc(-c2nc3cc(N4CCN(C(=O)C5CCCC5)CC4)ccn3c2CN2CCCC2)c(OC)c1
InChIKey: OEASEXLHFVEZPV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 517.67, ALogP 4.45, HBA 7, HBD 0, PSA 62.55, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cn2)CC1
InChIKey: JWYHKDMZXSHNLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 463.39, ALogP 4.15, HBA 8, HBD 2, PSA 87.38, QED 0.55
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Br)c4c(c(C)c3C2=O)OC(C)([C@H]2CC[C@H](N(C)C)CC2)O4)c(=O)[nH]1
InChIKey: BCXFQOXVZKGYFG-LVGPLGPFSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 558.52, ALogP 4.87, HBA 5, HBD 1, PSA 74.87, QED 0.58
Compound (SMILES): CCCCCCc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)O)C4)cc3)nn2)cc1
InChIKey: RXVZFZXQJFFOPA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 418.54, ALogP 4.57, HBA 5, HBD 1, PSA 71.25, QED 0.49