lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCN1CCN(CCCOc2ccc3c(ccn3S(=O)(=O)c3ccc(C(=O)NO)cc3)c2)CC1
InChIKey: GLTMLUZWBIWFLU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His/FLAG tagged full length human recombinant HDAC1 (1 to 482 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 496.59, ALogP 2.02, HBA 8, HBD 2, PSA 104.11, QED 0.2
Compound (SMILES): N#Cc1ccc(-c2cn3c(CC(=O)N/N=C/c4ccc(O)cc4)csc3n2)cc1
InChIKey: HLNAUDXFQHUDFP-FOKLQQMPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A549 cells incubated for 24 hrs by ELISA
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 401.45, ALogP 3.33, HBA 7, HBD 2, PSA 102.78, QED 0.4
Compound (SMILES): CC(C)CNC(=O)Nc1ccc2nc(-c3ccc4c(c3)OCO4)[nH]c2c1
InChIKey: SRMJDBRQNFXCCX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 352.39, ALogP 3.74, HBA 4, HBD 3, PSA 88.27, QED 0.67
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@H]1CO
InChIKey: OFLSNCZGSYCOOF-QFIPXVFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 464.56, ALogP 3.72, HBA 6, HBD 1, PSA 71.47, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NDLKHPIQKAHCFE-IWPGBRFISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of anti-CXCR4 binding preincubated with compound for 45 mins followed by anti-CXCR4 PE antibody addition and measured after 30 mins by fluorescence based competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 975.08, ALogP -3.7, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(C)cc1
InChIKey: JFRAKXWYJYLJOU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 282.37, ALogP 3.76, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: UAYVWEHHNYALGR-MBYUFZISSA-N
Target: Kelch-like protein 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53G59
Assay: Binding affinity to KLHL12 (unknown origin) extracted from Escherichia coli BL21 Gold (DE3) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1233.39
Compound (SMILES): NC(=O)c1cc2ncnc(N3[C@@H]4CC[C@H]3CN(C(=O)Nc3ccc(C(F)(F)F)cc3)C4)c2s1
InChIKey: AZWUHEDTRIRBNH-OKILXGFUSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human SIRT3 using Fluor de lys as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 476.48, ALogP 3.69, HBA 6, HBD 2, PSA 104.45, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YZJSQSPRCMMIIL-ROJFACFCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of anti-CXCR4 binding preincubated with compound for 45 mins followed by anti-CXCR4 PE antibody addition and measured after 30 mins by fluorescence based competitive binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 961.05, ALogP -4.09, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C(F)F)ccc2CNCC(O)CO)c1
InChIKey: GCKKOIPRNGOGPT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 603.62, ALogP 4.93, HBA 9, HBD 3, PSA 126.09, QED 0.2
Compound (SMILES): O=C(NCC1CCOCC1)Nc1ccc2cc(-c3ccc4c(c3)OCO4)[nH]c2c1
InChIKey: YMJKWEBNPJWYPB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 6.89 nM (pChEMBL 8.15999984741211)
Descriptors: MW 393.44, ALogP 4.11, HBA 4, HBD 3, PSA 84.61, QED 0.62
Compound (SMILES): COc1nc2ccccc2n1C(=O)c1ccc(C)cc1
InChIKey: ZVGAWPLZCFSQJJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 3.04, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)O[C@@H](CC#N)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3
InChIKey: ZPAVTPOLZIPSTB-VRMAORHISA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of Tdp1 (unknown origin) using 5'-[FAM]AACGTCAGGGTCTTCC[BHQ1]-3' as substrate measured every 55 sec by fluorescence based analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.71, ALogP 7.15, HBA 3, HBD 0, PSA 42.25, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1OC
InChIKey: KMEHSINIYSBYFT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST tagged PPARgamma LBD (unknown origin) preincubated in shaker for 30 sec followed by incubation for additional 4 hrs at room temperature by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 447.44, ALogP 4.2, HBA 7, HBD 2, PSA 107.23, QED 0.44
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4ccc(C#N)cc4)cnc3c2)CC1
InChIKey: KDPBHEDFGGIKMN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 441.54, ALogP 4.54, HBA 4, HBD 2, PSA 98.12, QED 0.61
Compound (SMILES): COc1cccc(CNCCc2cccc3ccc(OC)cc23)c1
InChIKey: PFZRRPGKRURMCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx incubated for 50 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 321.42, ALogP 4.19, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): NCCCN(CCCNc1ncccn1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WJNNCQSJBOESHI-NVQRDWNXSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal His-tagged human PRMT1 (22 to 361 residues)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 458.53, ALogP -1.03, HBA 13, HBD 5, PSA 186.38, QED 0.22
Compound (SMILES): Cc1cccc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3c2)c1
InChIKey: BLVKAWRCJJXUQR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 6.01 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.45, ALogP 6.43, HBA 3, HBD 2, PSA 63.25, QED 0.37
Compound (SMILES): C(=C\c1nnc(-c2ccccn2)n1Cc1ccco1)\c1ccccc1
InChIKey: ARGXTIVVVKXDQQ-QXMHVHEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 1795 nM (pChEMBL 5.75)
Descriptors: MW 328.38, ALogP 4.15, HBA 5, HBD 0, PSA 56.74, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCC4CCN(C(=O)C5CC5)CC4)ccc3c2)c1
InChIKey: HOHFBBUIMMHUQS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 488.59, ALogP 4.69, HBA 5, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): Brc1ccc2nc3c(n2c1)C1(CCCCC1)Nc1ccccc1-3
InChIKey: KAZDWCKTIMBQES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 20030 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.28, ALogP 5.35, HBA 3, HBD 1, PSA 29.33, QED 0.58
Compound (SMILES): Brc1cccc(CCc2nnc(-c3ccccn3)n2Cc2cccs2)c1
InChIKey: IHEYLUJNAVSDBW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 425.36, ALogP 5, HBA 5, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): N[C@H]1CC[C@H](N(C[C@H]2Cc3ncccc3CN2)[C@H]2CCCc3ccccc32)CC1
InChIKey: DQTZFUDCFMVFGM-XAISMOLKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in human HEK293T cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 390.58, ALogP 3.75, HBA 4, HBD 2, PSA 54.18, QED 0.83
Compound (SMILES): COc1ccc(C(=O)n2c(SC)nc3ccccc32)cc1
InChIKey: YYQVYWXHYOLMBT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 298.37, ALogP 3.46, HBA 5, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)C[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1
InChIKey: JWLWJKKNZAGESY-NCPRYEMDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1072.39
Compound (SMILES): C[C@@H]1CN2CC[C@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCCCCOC2=O
InChIKey: VQRWOAKIGDWWNQ-FAWCNTJRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of N-terminal 6His-SUMO tagged human cGAS (1 to 522 residues) extracted from Escherichia coli BL21(DE3)pLysS cells using GTP/ATP as substrate by measuring cGAMP production incubated for 90 mins in presence of 45 base pair DNA by mass spectrometric analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 624.7, ALogP 5.58, HBA 10, HBD 1, PSA 136.05, QED 0.25
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1
InChIKey: ZERKNZIYJDHVHI-RAUDMRIHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 987.28, ALogP 7.63, HBA 10, HBD 6, PSA 204.99, QED 0.05
Compound (SMILES): Cc1ccc(C(=O)n2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: FOLNALRLGPGWIP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 4.7, HBA 3, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2)cc1
InChIKey: ITIDBHVMJFRKLK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR alpha transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 348.24, ALogP 5.02, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCC2=C4C[C@H](O)C[C@]4(C)CC[C@]23Cc2ccccc2)c(C)n1
InChIKey: DJFMIXHRILMWIJ-LGXAAPQCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 465.64, ALogP 6.52, HBA 4, HBD 2, PSA 58.04, QED 0.43
Compound (SMILES): Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1Cl
InChIKey: YEYUCFDUZPKSEH-KHIFEHGGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: cAMP Assay: hGLP1R-HEK293 was seeded in 96 well plates at 2.0×104 cells per well and cultured over night. The medium for culturing the cells was changed to 50 μL of Medium A (DMEM, 20 mM HEPES, 0.05% BSA, 0.5 mM 3-isobutyl-1-methylxanthine) the next day, and the cells were incubated at 37° C. for 30 min. Then, 50 μL of Medium B (DMEM, 20 mM HEPES, 0.05% BSA, 0.5 mM 3-isobutyl-1-methylxanthine) containing GLP-1 or the compound was added, and the cells were incubated at 37° C. for an additional 30 min. Then, 100 μL of Assay lysis buffer (Applied Bioscience) was added, and the cells were incubated at 37° C. for 30 min. The cAMP concentration was quantified using cAMP HiRange kit (Cisbio Bioassays).<Calculation of EC50>By setting the cAMP concentration when the human GLP-1 (7-37) was put into action at a concentration of 1 nM to 100%, the cAMP concentration of each well was converted to a reaction rate (%). By using a 4 parameter logistic regression analysis by XLfit (ver 5.4.0.8), dose-response curves of the each Example Compound were created, and the half maximal (50%) effective concentrations (EC50) were calculated.
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 899.43, ALogP 7.96, HBA 13, HBD 1, PSA 155.93, QED 0.17
Compound (SMILES): c1ccc(-c2nnc(CCc3ccc4ccccc4c3)n2Cc2cccs2)nc1
InChIKey: NOWJITFCPVCQIZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.52, ALogP 5.39, HBA 5, HBD 0, PSA 43.6, QED 0.39
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(C5CCCC5)c4=O)CC[C@@H]32)C1
InChIKey: DSVUMRCKLPFNHX-MOYGJMECSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 469.67, ALogP 4.75, HBA 6, HBD 1, PSA 77.12, QED 0.69
Compound (SMILES): Cc1ccc(/C=C/c2nnc(-c3nccn3C)n2Cc2nccs2)cc1C(F)(F)F
InChIKey: GAOZKYKOTAVIDC-AATRIKPKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 430.46, ALogP 4.68, HBA 7, HBD 0, PSA 61.42, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(S(=O)(=O)n2ccc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: WKXOTOAMDAIXAM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His/FLAG tagged full length human recombinant HDAC1 (1 to 482 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 457.55, ALogP 3.25, HBA 7, HBD 2, PSA 100.87, QED 0.31
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@H](F)C1
InChIKey: MHMJMMVEKXJVCO-FQEVSTJZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 452.53, ALogP 4.3, HBA 5, HBD 0, PSA 51.24, QED 0.57
Compound (SMILES): COCCOc1cc(C(=O)O)cc2c1nc(Cc1cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc1F)n2C[C@@H]1CCO1
InChIKey: JAPUHYDOULEHFN-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.297 nM (pChEMBL 9.529999732971191)
Descriptors: MW 658.63, ALogP 6.07, HBA 9, HBD 1, PSA 128.72, QED 0.15
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3C(F)F)ccc2CN[C@@H](CO)C(=O)O)c1
InChIKey: SPUDFXAIWYRTAJ-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 577.56, ALogP 5.39, HBA 7, HBD 3, PSA 124.7, QED 0.19
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)c(F)c1)OCO3
InChIKey: WEWBRJVAHYBDGD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 344.37, ALogP 3.62, HBA 6, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCC)C(=O)c2cc3ccccc3s2)cc1
InChIKey: GOZTVWNPSBEHIJ-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 107.5 nM (pChEMBL 6.96999979019165)
Descriptors: MW 435.59, ALogP 5, HBA 4, HBD 2, PSA 61.44, QED 0.27
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2ccc3ccccc3c2)cc1
InChIKey: ZWQQEZCZBNYQDM-HTXNQAPBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 530.72, ALogP 6.92, HBA 3, HBD 3, PSA 60.16, QED 0.09
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CC(O)C1
InChIKey: APGWGVCWLYVCSY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 472.54, ALogP 3.73, HBA 6, HBD 1, PSA 71.47, QED 0.51
Compound (SMILES): CCNC(=N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIKey: IJMCWCHMDNHETP-JZIQWEJWSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of Histidine-tagged human recombinant PRMT1
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 1206.29
Compound (SMILES): CNS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: LMFVNLILIRQEAP-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 546.57, ALogP 4.6, HBA 4, HBD 3, PSA 107.61, QED 0.42
Compound (SMILES): C[C@H]1CN2CC[C@@H]1n1c(nc3cc(Cl)ccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1cc(Cl)ccc13)CCOCCCC2=O
InChIKey: NLXCKGVUCDJWGF-KEBMUCTBSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of N-terminal 6His-SUMO tagged human cGAS (1 to 522 residues) extracted from Escherichia coli BL21(DE3)pLysS cells using GTP/ATP as substrate by measuring cGAMP production incubated for 90 mins in presence of 45 base pair DNA by mass spectrometric analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 693.59, ALogP 5.91, HBA 10, HBD 1, PSA 136.05, QED 0.23
Compound (SMILES): N#Cc1ccc(/C=N/NC(=O)Cc2csc3nc(-c4ccc(C#N)cc4)cn23)cc1
InChIKey: OHRPGHNXVUJEEF-BRJLIKDPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A549 cells incubated for 24 hrs by ELISA
Measurement: IC50 = 23130 nM (pChEMBL 4.639999866485596)
Descriptors: MW 410.46, ALogP 3.5, HBA 7, HBD 1, PSA 106.34, QED 0.4
Compound (SMILES): CC(C)(C)n1ncn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1=O
InChIKey: ZSSWLKQHFGPQFR-GDKCFQAPSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 457.66, ALogP 4.39, HBA 6, HBD 1, PSA 77.12, QED 0.73
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CN[C@@H](CO)C(=O)O)c1
InChIKey: BCUVDRXGROFXGB-LJAQVGFWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 559.57, ALogP 4.92, HBA 7, HBD 3, PSA 124.7, QED 0.21
Compound (SMILES): COc1cc(C(=O)O)cc2c1nc(Cc1cc(C)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc1F)n2C[C@@H]1CCO1
InChIKey: JKIYYYBEEIZNCA-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.291 nM (pChEMBL 9.539999961853027)
Descriptors: MW 610.62, ALogP 6.22, HBA 8, HBD 1, PSA 119.49, QED 0.2
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1
InChIKey: SXGMNMMPUWUUNY-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 393.43, ALogP 5.62, HBA 5, HBD 1, PSA 47.04, QED 0.59
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCC(C)C)ccc3c2)c1
InChIKey: PKUQJVNJMXTLKE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 379.46, ALogP 4.7, HBA 4, HBD 2, PSA 72.48, QED 0.65
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc3c(cnn3C3CCCCO3)c2)cc1
InChIKey: DKXANRAASKYBGL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR alpha transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 336.39, ALogP 4.03, HBA 4, HBD 1, PSA 64.35, QED 0.78
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccccn3)n2Cc2cccs2)cc1C(F)(F)F
InChIKey: FINARNWWBUJRHQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.48, ALogP 5.56, HBA 5, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): CCCCn1c(=O)n(CC)c(=O)c2[nH]c(-c3cccc(C(C)C)c3)cc21
InChIKey: NQGOVELXOUXJPI-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 353.47, ALogP 4.1, HBA 4, HBD 1, PSA 59.79, QED 0.73
Compound (SMILES): CSc1nc2ccccc2n1C(=O)NCc1ccc(C)cc1
InChIKey: XTBMFVNXRHDNNT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.41, ALogP 3.82, HBA 4, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): C=CC(=O)N(Cc1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: JSNIWFWYEFQRGS-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unknown origin) extracted from Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 289.74, ALogP 4.2, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Cc1ccncc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12C
InChIKey: WZWRZGVHXLZBJN-NGXZDTIWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 374.53, ALogP 5.59, HBA 3, HBD 2, PSA 45.15, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(C#N)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: YONZLWLVYPFGMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 586.7, ALogP 6.55, HBA 9, HBD 1, PSA 124.16, QED 0.22
Compound (SMILES): CCOc1cccnc1Oc1ccc2nc(C(=O)NC3(C)CCS(=O)(=O)C(C)(C)C3)cn2c1
InChIKey: ZBGIVSPEICTVHF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in expressed in baculovirus infected Sf9 insect cells by immunoblotting analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 472.57, ALogP 3.4, HBA 8, HBD 1, PSA 111.89, QED 0.59
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4ccc(S(N)(=O)=O)cc4)cnc3c2)CC1
InChIKey: OLNPMNIRFBPSIZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 495.61, ALogP 3.32, HBA 5, HBD 3, PSA 134.49, QED 0.48
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)ccc5F)c4=O)CC[C@@H]32)C1
InChIKey: WHLWTGCGESROOX-GGSCRIAFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 513.63, ALogP 4.9, HBA 6, HBD 1, PSA 77.12, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(Cl)cc1C(=O)NC1CCN(c2ccccn2)C1
InChIKey: XROVVKJPFPZJGL-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Binding affinity to avi-tagged HO-1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 359.86, ALogP 3.53, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CCN(C)CCc1cccc2ccc(OC)cc12
InChIKey: XCNJNCVFOAYDDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx incubated for 50 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 243.35, ALogP 3.34, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)C[C@H]2CCCN12
InChIKey: VLANWLSRXSEFIN-PEBXRYMYSA-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 Polymerase acidic protein endonuclease activity in HEK293T cells transfected with IAV RNA polymerase complex and firefly/renilla luciferase reporter by fluorescence based Dual-Glo luciferase assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 481.52, ALogP 3.78, HBA 6, HBD 1, PSA 65.78, QED 0.57
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1CN1CCCC1
InChIKey: HGMLNRIKCBCUAR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 99.1 nM (pChEMBL 7)
Descriptors: MW 404.51, ALogP 4.48, HBA 4, HBD 0, PSA 42.01, QED 0.68
Compound (SMILES): Cc1ncncc1Nc1ccc2c(c1)CC[C@@H]1C3=CC(=O)C[C@]3(C)CC[C@@]21C
InChIKey: ZDUZEJZDALJJOI-QDSKXPNFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 373.5, ALogP 5.05, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CC1(NC(=O)c2nn3ccc(Oc4ncccc4OCC(F)(F)F)cc3c2Cl)CCS(=O)(=O)CC1
InChIKey: ZHWZSSXTCRIDLV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in expressed in baculovirus infected Sf9 insect cells by immunoblotting analysis
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 532.93, ALogP 3.81, HBA 8, HBD 1, PSA 111.89, QED 0.51
Compound (SMILES): C[C@H]1CN2CC[C@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)C(F)(F)COCCCCC2=O
InChIKey: XSSFUESIVBIHPL-ROBHXDBVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of N-terminal 6His-SUMO tagged human cGAS (1 to 522 residues) extracted from Escherichia coli BL21(DE3)pLysS cells using GTP/ATP as substrate by measuring cGAMP production incubated for 90 mins in presence of 45 base pair DNA by mass spectrometric analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 674.71, ALogP 5.54, HBA 10, HBD 1, PSA 136.05, QED 0.24
Compound (SMILES): CC(C)CNC(=O)Nc1ccc2cc(-c3ccc4c(c3)OCO4)[nH]c2c1
InChIKey: VXNBBSJEUSVGER-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 351.41, ALogP 4.34, HBA 3, HBD 3, PSA 75.38, QED 0.65
Compound (SMILES): Cc1c(OCCCN2CCCCC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: LCUVPWSBYWHWBA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.66, ALogP 5.81, HBA 6, HBD 2, PSA 70.76, QED 0.25
Compound (SMILES): COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2cccc(F)c2)C(=O)Nc2cc(-c3cccc(Cl)c3F)[nH]n2)cc1
InChIKey: ILAALZLDNWDCQE-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 553.95, ALogP 5.17, HBA 5, HBD 4, PSA 125.21, QED 0.24
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(/C=C/C(=O)OC)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: RXLDQDCDWLZUBY-NTCAYCPXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 645.76, ALogP 6.86, HBA 10, HBD 1, PSA 126.67, QED 0.14
Compound (SMILES): CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N2CCC(CNCc3ccc(/C=C/C(=O)NO)cc3)CC2)c1C#N
InChIKey: ODDZJSGIPIWFAU-SHPZBJSMSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of NLuc-fused DNMT1 expressed hypomorphic in human HCT-116 cells assessed as TSG repoter activation at 3 uM incubated for 72 hrs by Nano-Glo Luciferase assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 609.76, ALogP 4.23, HBA 9, HBD 4, PSA 168.16, QED 0.1
Compound (SMILES): COCCn1ncc2c(F)c(-n3ccn(-c4c5c(nn4-c4cc(C)c(F)c(C)c4)CCN(C(=O)c4cc6cc([C@H]7CCOC(C)(C)C7)ccc6n4[C@@]4(c6noc(=O)[nH]6)C[C@@H]4C)[C@H]5C)c3=O)ccc21
InChIKey: TYNGGBITLQSFNM-LPNOIHNZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 expressed in HEK293 cells assessed as reduction in intracellular cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 927.03, ALogP 7.55, HBA 14, HBD 1, PSA 165.16, QED 0.15
Compound (SMILES): CN(C)c1nc(Cl)nc(NC2=NN(c3ccc(Br)cc3)C(c3ccc(C(F)(F)F)cc3)C2)n1
InChIKey: YUDPMMGOENEEFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA
Measurement: IC50 = 286.9 nM (pChEMBL 6.539999961853027)
Descriptors: MW 540.78, ALogP 5.75, HBA 7, HBD 1, PSA 69.54, QED 0.45
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3C(F)F)ccc2CN2CCC[C@H]2C(=O)O)c1
InChIKey: ONINDWSUPYARAY-LJAQVGFWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 119.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 587.6, ALogP 6.9, HBA 6, HBD 1, PSA 95.68, QED 0.2
Compound (SMILES): COc1c(C)cnc(Cn2cnc3c(NCCC4CCN(C(=O)Cn5cc(COc6ccc(N(C(=O)CCl)C(C(=O)NCCc7ccccc7)c7cccs7)cc6Cl)nn5)CC4)nc(N)nc32)c1C
InChIKey: VHLGVHIKCZCGGM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90alpha by SPR assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 995.01, ALogP 6.78, HBA 16, HBD 3, PSA 213.43, QED 0.07
Compound (SMILES): O=S(=O)(O)O[C@@H]1[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OP(O)(O)=S)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIKey: YUCMNPRSHWSHOM-KXXVROSKSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Binding affinity to His6 tagged Clostridioides difficile Toxin B truncated cysteine protease domain (543 to 799 residues) extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC method
Measurement: Kd = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 676.52, ALogP -4.47, HBA 17, HBD 7, PSA 367.69, QED 0.08
Compound (SMILES): O=S(=O)(c1ccccc1-c1cccc(O)c1)N1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: AJCDECNJAGAUQS-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Inhibition of human FABP1 incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 509.61, ALogP 3.3, HBA 6, HBD 1, PSA 107.88, QED 0.44
Compound (SMILES): O=C1C(Oc2ccc(C3CC3)cc2)=CCN1[C@H]1CC[C@H](OCCN2CC[C@H](O)C2)CC1
InChIKey: FTYSFWQWYFNEHV-FKBYEOEOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 426.56, ALogP 3.06, HBA 5, HBD 1, PSA 62.24, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3cccc(C#N)c3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: TZAMULUUOVIQGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 586.7, ALogP 6.55, HBA 9, HBD 1, PSA 124.16, QED 0.22
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: HIRCZQRIKKQTKV-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 546.57, ALogP 5.06, HBA 4, HBD 3, PSA 107.61, QED 0.4
Compound (SMILES): CNCCN(C)Cc1c[nH]nc1C1CCC2(CC1)CC(C)(C)CO2
InChIKey: YHQXJYOLULPBBH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 334.51, ALogP 2.9, HBA 4, HBD 2, PSA 53.18, QED 0.84
Compound (SMILES): Cc1ccccc1-c1cccc(-c2ccc3nc(-c4cccc(CNCCO)c4)oc3c2)c1C
InChIKey: IXBSMFOOQWYMIF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.57, ALogP 6.53, HBA 4, HBD 2, PSA 58.29, QED 0.28
Compound (SMILES): C[C@]1(NC(=O)[C@@H]2CCc3c(-c4cccc(OC(F)F)c4)nn(-c4ccc(F)cc4)c3C2)CCS(=O)(=O)C1
InChIKey: BACVVZJPTCLRGE-QUGAMOGWSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in expressed in baculovirus infected Sf9 insect cells by immunoblotting analysis
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 533.57, ALogP 4.08, HBA 6, HBD 1, PSA 90.29, QED 0.52
Compound (SMILES): COc1cc(-c2ccc(CC(=O)O)cc2)cc(C(F)(F)F)c1
InChIKey: QZULKZINCHHUSH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR alpha transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 310.27, ALogP 4.01, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): CC(c1cccc2ccccc12)n1cnc2c(=O)[nH]c(Cc3ccccc3)nc21
InChIKey: CJQKPYUNZSUCKT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin) using 3H-cGMP as substrate
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 380.45, ALogP 4.47, HBA 4, HBD 1, PSA 63.57, QED 0.5
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cc2csc3nc(-c4ccc(C#N)cc4)cn23)cc1
InChIKey: REHJUQKVPCBFKQ-WYMPLXKRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A549 cells incubated for 24 hrs by ELISA
Measurement: IC50 = 13860 nM (pChEMBL 4.860000133514404)
Descriptors: MW 399.48, ALogP 3.94, HBA 6, HBD 1, PSA 82.55, QED 0.41
Compound (SMILES): COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccn2)C(=O)Nc2cc(-c3cccc(Cl)c3F)[nH]n2)cc1
InChIKey: BHXOFFCITAEYAJ-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 536.95, ALogP 4.42, HBA 6, HBD 4, PSA 138.1, QED 0.26
Compound (SMILES): O=C1C(Oc2ccc(C3CC3)cc2)=CCN1[C@H]1CC[C@H](OCCN2CC[C@@H](O)C2)CC1
InChIKey: FTYSFWQWYFNEHV-YPAWHYETSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 426.56, ALogP 3.06, HBA 5, HBD 1, PSA 62.24, QED 0.69
Compound (SMILES): C=CC(=O)N(Cc1ccc(Cl)cc1)c1ccc(O[C@@H]2CC[C@@H](NC(C)=O)C2)cc1
InChIKey: QPFKVPNFCOWVQO-DENIHFKCSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unknown origin) extracted from Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 412.92, ALogP 4.5, HBA 3, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CCc1c(C#N)c(SC(C(N)=O)c2ccccc2)nc(N(C)C2CCN(c3ncc(C(=O)NO)cn3)CC2)c1C#N
InChIKey: JDJMCAZGQWXLAG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 56.84 nM (pChEMBL 7.25)
Descriptors: MW 571.67, ALogP 2.72, HBA 11, HBD 3, PSA 185.15, QED 0.19
Compound (SMILES): FC(F)(F)c1cc(NCc2nc(-c3ccc(Oc4ccccc4)cc3)cs2)ccn1
InChIKey: VYOIIMYHIXHKML-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 427.45, ALogP 6.63, HBA 5, HBD 1, PSA 47.04, QED 0.38