lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc(C(=O)Nc2ccc(OC(F)F)cc2)nc1-c1cccc(F)c1
InChIKey: NNKQHNLOZHRYPR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 2701 nM (pChEMBL 5.570000171661377)
Descriptors: MW 378.38, ALogP 5.11, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)c1nc(-c2ccccc2)cs1
InChIKey: DWFAOLGYMURCEC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 346.42, ALogP 4.25, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): COc1cc2c(cc1Nc1ncc3cccc(C(C)(C)O)c3n1)CN(C)CC2
InChIKey: SKPRHPFXSKETGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.48, ALogP 3.6, HBA 6, HBD 2, PSA 70.51, QED 0.72
Compound (SMILES): CN(C)C[C@@H]1CCN(c2cccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc(Cl)s3)C(=O)OCC[S@+](C)[O-])c2)C1=O.O=CO
InChIKey: SKOQOMOPLGTWQN-LHSJJPNMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 619.19, ALogP 1.31, HBA 9, HBD 2, PSA 148.18, QED 0.25
Compound (SMILES): Cc1sc(C(=O)Nc2cc(Cl)cc(Cl)c2)nc1-c1cccc(F)c1
InChIKey: QRZQXRQEZJDBII-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.26, ALogP 5.82, HBA 3, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc(Br)cc2)s1
InChIKey: JEJMXQAQMBQTDK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.43, ALogP 4.28, HBA 5, HBD 3, PSA 83.12, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)c2nc(-c3ccccc3)cs2)cc1
InChIKey: WNBOZGULSUULEE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 898.6 nM (pChEMBL 6.050000190734863)
Descriptors: MW 310.38, ALogP 4.07, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: AZJFFPROECWRTJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 1326 nM (pChEMBL 5.880000114440918)
Descriptors: MW 383.69, ALogP 6.02, HBA 3, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2Cl)nc1
InChIKey: KDAXSDWNIUVXJI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human KOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.86, ALogP 3.96, HBA 4, HBD 2, PSA 77.24, QED 0.58
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: APDIAPDMABYGPA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 12722 nM (pChEMBL 4.889999866485596)
Descriptors: MW 425.34, ALogP 7.04, HBA 3, HBD 1, PSA 41.99, QED 0.38
Compound (SMILES): COc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: DIOKGADCIOUVSO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 17087 nM (pChEMBL 4.769999980926514)
Descriptors: MW 379.27, ALogP 5.38, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C)c(OC)c1OC
InChIKey: BNEQMZPMCNZKNZ-SSDVNMTOSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 474.5, ALogP 1.01, HBA 10, HBD 2, PSA 160.02, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1C2=C(C)C
InChIKey: QNDHFKBAPXKMKF-IVBVTWBMSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Partial agonist activity at mouse RXFP1 expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 610.6, ALogP 6.95, HBA 4, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cnc(Nc3ccc(C#Cc4cc(C(=O)NC5CC5)ccn4)cc3)nc2N[C@H]2CC[C@H](O)CC2)nc1
InChIKey: KSHLXFPMQWAUON-UAHYGDRYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 680.84, ALogP 4.76, HBA 10, HBD 5, PSA 171.12, QED 0.16
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc(Oc3ccccc3)cc2)s1
InChIKey: BAEORQRHKZUPLD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.63, ALogP 5.31, HBA 6, HBD 3, PSA 92.35, QED 0.21
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nc(-c2ccccc2)cs1
InChIKey: YDEZLITXBSKCRL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 450.3 nM (pChEMBL 6.349999904632568)
Descriptors: MW 348.35, ALogP 5.08, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): O=C(CCCCOc1cc2ncnc(Nc3cccc(Cl)c3)c2c2c1OCCO2)NO
InChIKey: XLHHBQAJQUUMHA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.88, ALogP 3.85, HBA 8, HBD 3, PSA 114.83, QED 0.27
Compound (SMILES): N#Cc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cn1
InChIKey: NFGYLBYAQGXNDF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 5546 nM (pChEMBL 5.260000228881836)
Descriptors: MW 375.24, ALogP 4.64, HBA 5, HBD 1, PSA 78.67, QED 0.72
Compound (SMILES): CCNc1cc(F)cc2c1NC(=O)C2(CC)N1CCC[C@@H](NC(=O)C2CC3(C2)CN(C#N)C3)C1
InChIKey: SXYDOCWKRRIRAC-YDONVPIESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of PDHK3 (unknown origin)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 468.58, ALogP 2.59, HBA 6, HBD 3, PSA 100.5, QED 0.56
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1nc(-c2cccc(Cl)c2)cs1
InChIKey: ORVQRVBLAASXKH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 4689 nM (pChEMBL 5.329999923706055)
Descriptors: MW 380.8, ALogP 5.32, HBA 4, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): COc1cc(CNCCc2ccccc2)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: LKXPQJROBDBTNW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human KOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.44, ALogP 3.31, HBA 5, HBD 2, PSA 86.47, QED 0.56
Compound (SMILES): COCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: CQGZSQUONHEMJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.35, ALogP 0.53, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-QQTWVUFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\c3cnoc3)c2)c1
InChIKey: XKVKFZKKLSPAOE-ZFJBFABMSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6R6I6
Assay: Agonist activity at rat RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 754.67, ALogP 6.61, HBA 8, HBD 4, PSA 169.09, QED 0.13
Compound (SMILES): O=C(NCCCF)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: CLCCXOQDPUIGAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.37, ALogP 2.74, HBA 3, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): CS(=O)(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: JTDYJSSGVVBVKT-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R stably transfected in HEK293 cell membrane by beta-counter analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 452.36, ALogP 4.61, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): Cn1cc(-c2cccnc2)c2cc3ccncc3cc21
InChIKey: YMQLJXDDOJDPOX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain (1 to 499 residues) extracted from bacteria using KKISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 497.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.31, ALogP 3.79, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): Cc1sc(C(=O)Nc2ccc(OC(F)F)cc2)nc1-c1cccc(Cl)c1
InChIKey: XXIREOBZKOZNOD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.83, ALogP 5.63, HBA 4, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCC(N[C@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)CC1
InChIKey: UZJAHTMUTUOALC-SANMLTNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R stably transfected in HEK293 cell membrane by beta-counter analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 632.01, ALogP 7.16, HBA 6, HBD 1, PSA 76.46, QED 0.24
Compound (SMILES): Cn1cc(-c2ccncc2)c2cc3ccncc3cc21
InChIKey: YTSCYPFGCMNOFO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain (1 to 499 residues) extracted from bacteria using KKISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 339.4 nM (pChEMBL 6.46999979019165)
Descriptors: MW 259.31, ALogP 3.79, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc2c3c1CCN3CCNC2
InChIKey: QRMUWTAVLFYBEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.3, ALogP 1.44, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): COC(=O)NCCCC[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: YNVDJWGYFDODMK-QKDODKLFSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of human Cathepsin E using ACC-GKPILFFRLK(DNP)-(dR)-NH2 as substrate assessed as inhibition constant
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 574.76, ALogP 3.51, HBA 6, HBD 5, PSA 145.86, QED 0.32
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1nc(-c2cccc(F)c2)cs1
InChIKey: DIDJVXSXBZQWSX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 687.7 nM (pChEMBL 6.159999847412109)
Descriptors: MW 364.35, ALogP 4.8, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): COc1cc(NC(=O)c2nc(-c3cccc(F)c3)cs2)cc(OC)c1
InChIKey: DKANFEUUIOXABD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 7241 nM (pChEMBL 5.139999866485596)
Descriptors: MW 358.39, ALogP 4.22, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCC[n+]1ccc(O)cc1.[Cl-]
InChIKey: WJKMNMAXAWEWQO-BOXHHOBZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 636.17, ALogP 2.79, HBA 8, HBD 3, PSA 145.99, QED 0.15
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Binding affinity to human recombinant HSD17B13 assessed as dissociation constant measured after 10 to 15 mins by MST analysis
Measurement: Kd = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NCCN(CC)CC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: QIJKBARUWZJMRG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (580 to 919 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 3.73, HBA 8, HBD 1, PSA 92.07, QED 0.32
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(Br)cc2)cs1
InChIKey: FOCVDRXMCUGHEN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 4392 nM (pChEMBL 5.360000133514404)
Descriptors: MW 428.14, ALogP 6.13, HBA 3, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3ccc(C#Cc4cc(CNC5CC5)ccn4)cc3)ncc2-c2ccccn2)CC1
InChIKey: NYNRNBIQIZZLOU-FCMXBYMOSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 531.66, ALogP 5.04, HBA 8, HBD 4, PSA 107.88, QED 0.23
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIKey: GIWAXRJLRWJLPM-OCAPTIKFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Binding affinity to human recombinant HSD17B13 assessed as dissociation constant measured after 10 to 15 mins by MST analysis
Measurement: Kd = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.4, ALogP 3.49, HBA 5, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): O=C1c2cc(Cc3cc(F)cc(F)c3)nn2CC[C@H](CO)N1Cc1ccc(C(F)(F)F)cc1
InChIKey: SZLZNFDCRGBJIA-HXUWFJFHSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Stabilization of human ClpP in human MOLM-13 cells assessed as melting temperature at 10 uM measured after 8 hrs by cellular thermal shift assay (CETSA) (Rvb = 61 degreeC)
Measurement: Kd = 181.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 465.42, ALogP 4.18, HBA 4, HBD 1, PSA 58.36, QED 0.58
Compound (SMILES): O=C(NCCCl)c1ccc2c3c1CCN3CCNC2
InChIKey: VYJNYPBHCZIIGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.77, ALogP 1.12, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): Cc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: SKMUXKPZROHQGJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 14749 nM (pChEMBL 4.829999923706055)
Descriptors: MW 363.27, ALogP 5.68, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): CCOC(=O)C(CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: XAOVAHIVSTXEEA-QXKWXLKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.58, ALogP 5.04, HBA 4, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): COc1cc(CNCCC2CCCCC2)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: KCHUSIVVSOGTQZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human KOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.49, ALogP 4.04, HBA 5, HBD 2, PSA 86.47, QED 0.64
Compound (SMILES): COc1cc2sc(C(=O)NC[C@@H](C)C(=O)O)c(F)c2cc1OC
InChIKey: SZVFEXPXGOVVPD-SSDOTTSWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 341.36, ALogP 2.51, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): O=C(CCCCCOc1cc2ncnc(Nc3ccccc3Cl)c2c2c1OCCO2)NO
InChIKey: CWPUAFQLQXQIQS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 202.6 nM (pChEMBL 6.690000057220459)
Descriptors: MW 458.9, ALogP 4.24, HBA 8, HBD 3, PSA 114.83, QED 0.25
Compound (SMILES): O=C(NC1CCCCC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: KSCXYAFILAOMIU-CCURTVBJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 587.73, ALogP 5.85, HBA 8, HBD 4, PSA 124.95, QED 0.2
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCc1cn(C)cn1.Cl
InChIKey: MPVQRFNCXCHNCE-QQTWVUFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 610.11, ALogP 1.62, HBA 10, HBD 3, PSA 159.93, QED 0.28
Compound (SMILES): Cc1c(C(=O)N/N=C/c2cccc(Cl)c2Cl)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: YGSBUPVWYRYGLS-ZVBGSRNCSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 453.31, ALogP 2.29, HBA 7, HBD 2, PSA 132.33, QED 0.45
Compound (SMILES): CS(=O)(=O)CCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: IQATXUNRDOHKQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.42, ALogP -0.07, HBA 5, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): O=C(O)c1cc(/C=C/C2=CC(=C3C(=O)c4ccccc4C3=O)c3ccccc3O2)ccc1O
InChIKey: RNYNTOPTCAUYGB-PKNBQFBNSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Binding affinity to human glycolate oxidase measured at excitation wavelength of 470 to 662 nm and emission wavelength of 558 to 711 nm in presence of 10 mM orthosteric substrate, glycolate by fluorescence based analysis
Measurement: Kd = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 436.42, ALogP 4.91, HBA 5, HBD 2, PSA 100.9, QED 0.45
Compound (SMILES): C[C@@H](Nc1nc2c(c3cc(=O)n(C4CCOCC4)cc13)CC(N1CC(F)C1)CC2)c1cccc(C(F)F)c1F
InChIKey: CBWXBQKXTPOJIJ-VTBWFHPJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs using less potent isomer by FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 544.59, ALogP 5.51, HBA 6, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): COC(C)CNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: LNCZYMITNRBOHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): CCOC(=O)C(CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: WXDWZJDQMRXVQD-JBYAOXGKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-Deltorphin from DOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.55, ALogP 4.65, HBA 4, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)O[C@H]1CCN(C)C1.Cl
InChIKey: PVWSYOGSCNLQEM-AKXYIILFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 583.13, ALogP 2.41, HBA 8, HBD 2, PSA 125.12, QED 0.41
Compound (SMILES): CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\C3CC3)c2)c1
InChIKey: GQCBAXBGSJGVJL-UBVMHNTPSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 727.68, ALogP 6.87, HBA 6, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): COc1ncc(-c2ccncc2)cc1NS(C)(=O)=O
InChIKey: KAKIZVAIWYZVAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.32, ALogP 1.52, HBA 5, HBD 1, PSA 81.18, QED 0.92
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: UFHORFIYDPSWHJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) by kinase selectivity profiling analysis
Measurement: IC50 = 499.47 nM (pChEMBL 6.300000190734863)
Descriptors: MW 887.03, ALogP 7.47, HBA 13, HBD 3, PSA 222.67, QED 0.05
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc(NC(=O)OC(C)(C)C)cc2)s1
InChIKey: LWUHHMSKYVQLQF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.67, ALogP 4.87, HBA 7, HBD 4, PSA 121.45, QED 0.23
Compound (SMILES): N#CC(C#N)=C1C=C(/C=C/c2ccc(O)c(C(=O)O)c2)Oc2ccccc21
InChIKey: IMZUUTIHDIEBIL-FNORWQNLSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Binding affinity to human glycolate oxidase measured at excitation wavelength of 470 to 662 nm and emission wavelength of 558 to 711 nm in presence of 10 mM orthosteric substrate, glycolate by fluorescence based analysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.34, ALogP 3.88, HBA 5, HBD 2, PSA 114.34, QED 0.81
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4ccccc4OC)cc3F)c2cc1OC
InChIKey: YKIGTROWEMZOLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.45, ALogP 5.44, HBA 6, HBD 1, PSA 78.91, QED 0.41
Compound (SMILES): CCC(CNC(=O)c1sc2cc(Br)c(OC)cc2c1F)C(=O)O
InChIKey: IKUCDULXARUBTQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.26, ALogP 3.65, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): CN(C)[C@@H]1CCCN(c2cccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc(Cl)s3)C(=O)OCC[S@+](C)[O-])c2)C1.O=CO
InChIKey: KRGLAUBSARHUQA-HMKDBTNISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 605.2, ALogP 1.93, HBA 9, HBD 2, PSA 131.11, QED 0.28
Compound (SMILES): CNC(=O)c1ccc2c3c1C(C)CN3CCNC2
InChIKey: YQOOQPBACUWEMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.33, ALogP 1.07, HBA 3, HBD 2, PSA 44.37, QED 0.78
Compound (SMILES): CNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: WUWKQHJSPKXDQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 231.3, ALogP 0.51, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=C(NCC1CC1)c1ccc2c3c1CCN3CCNC2
InChIKey: VQUMXDQYONIANC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 17800 nM (pChEMBL 4.75)
Descriptors: MW 271.36, ALogP 1.29, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)c2cnc(-c3ccc(OC(F)(F)F)cc3)s2)cc1
InChIKey: DBQMHJVDSSQFGI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.47, ALogP 4.61, HBA 6, HBD 3, PSA 92.35, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(C(C)(C)C)c(F)c1)C(c1cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3o1)C2C(N)=O
InChIKey: IAFGFSOSUBJMQV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of cGAMP-induced mouse STING transfected in human THP-1 cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Luc based microplate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 790.87, ALogP 7.85, HBA 8, HBD 4, PSA 181.27, QED 0.08
Compound (SMILES): C#Cc1cc2c(F)c(C(=O)NCCC(=O)O)sc2cc1OC
InChIKey: GEUKQXZANBEAKD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.33, ALogP 2.23, HBA 4, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): COC(=O)CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: WZEHAHJCVZVRJT-FMEYXAORSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-Deltorphin from DOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 317.43, ALogP 2.87, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2OCc2ccccc2)nc1
InChIKey: LCXPEIXQKUYDOG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human DOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 453.54, ALogP 4.88, HBA 5, HBD 2, PSA 86.47, QED 0.32
Compound (SMILES): Cc1c(N2CCCC2CO)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S+](C)[O-]
InChIKey: OPMGLKXWFJUOCJ-WTHWOSCZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 592.16, ALogP 1.67, HBA 9, HBD 3, PSA 148.1, QED 0.25
Compound (SMILES): Nc1cc(F)c(S(=O)(=O)NC2COC2)cc1C(=O)Nc1ccc(F)c(C(F)F)c1
InChIKey: DXYJVYDTTDPEPO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.38, ALogP 2.41, HBA 5, HBD 3, PSA 110.52, QED 0.48
Compound (SMILES): COCCNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: XPDFBJIHWGBNAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 357.38, ALogP 2.02, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): NC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: CYILBEADSHJQIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.27, ALogP 0.25, HBA 3, HBD 2, PSA 58.36, QED 0.71
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)c3[nH]2)C1
InChIKey: AMYAYZSNIPMSLY-RXEHIIAQSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 538.62, ALogP 5.41, HBA 6, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): CC[C@H](CNC(=O)c1sc2cc(OC)c(OC)cc2c1F)C(=O)O
InChIKey: HMERRXJQIYMVQL-MRVPVSSYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 355.39, ALogP 2.9, HBA 5, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): Cc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: PUOYACJLSVTFPZ-AKXYIILFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 610.11, ALogP 1.4, HBA 10, HBD 3, PSA 159.93, QED 0.28
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCn1ccnc1
InChIKey: WJZMWONIKBYRQI-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 594.12, ALogP 2.61, HBA 9, HBD 2, PSA 139.7, QED 0.31
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC(C(=O)O)c1ccccc1
InChIKey: SNARIFXFOQNQMF-QSHVLJBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-Deltorphin from DOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 379.5, ALogP 4.17, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): CCc1c(N2CC[C@H](C)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCCc1nccn1C.Cl
InChIKey: RCKVJRQDGIZVRE-MKSBGGEFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 636.2, ALogP 3.32, HBA 9, HBD 2, PSA 139.7, QED 0.22
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCn1ccnc1
InChIKey: IRPTYJYSFXOHSL-HKUYNNGSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 610.11, ALogP 1.58, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: AVXCHMJUYQMHMZ-OGKKNOSXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 606.14, ALogP 1.06, HBA 9, HBD 3, PSA 165.17, QED 0.24
Compound (SMILES): COc1cc2sc(C(=O)NCC(F)(F)C(=O)NO)c(F)c2cc1OC
InChIKey: UMKOZLRLESYCEP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.33, ALogP 1.93, HBA 6, HBD 3, PSA 96.89, QED 0.53
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC(C(=O)O)c1ccccc1
InChIKey: FRBIDALTVOACRU-HIDJXTCDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-Deltorphin from DOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.47, ALogP 3.78, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)nn1
InChIKey: ZQSBNCTWGKRISE-AWEZNQCLSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.4, ALogP 2.93, HBA 7, HBD 3, PSA 96.34, QED 0.53
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OC1CCN(C)CC1.Cl
InChIKey: KGIONGLLOHXALJ-FERBBOLQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 583.13, ALogP 2.55, HBA 8, HBD 2, PSA 125.12, QED 0.44
Compound (SMILES): c1cncc(-c2c[nH]c3cc4cnccc4cc23)c1
InChIKey: QAJSUHOWOCGINB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human PIM-1 extracted from bacteria using histone H1 as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 245.28, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): N#Cc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: HNYICNIBLQSRMX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome pre-incubated with compound for 5 mins followed NADPH addition and measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 374.25, ALogP 5.24, HBA 4, HBD 1, PSA 65.78, QED 0.68
Compound (SMILES): CN(C)C[C@@H]1CCN(c2cccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc(Cl)s3)C(=O)OCC[S@+](C)[O-])c2)C1=O.O=CO
InChIKey: SKOQOMOPLGTWQN-LHSJJPNMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 619.19, ALogP 1.31, HBA 9, HBD 2, PSA 148.18, QED 0.25
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc(Br)cc2)s1
InChIKey: JEJMXQAQMBQTDK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.43, ALogP 4.28, HBA 5, HBD 3, PSA 83.12, QED 0.32
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2Cl)nc1
InChIKey: KDAXSDWNIUVXJI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human KOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 381.86, ALogP 3.96, HBA 4, HBD 2, PSA 77.24, QED 0.58
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc(Oc3ccccc3)cc2)s1
InChIKey: BAEORQRHKZUPLD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.63, ALogP 5.31, HBA 6, HBD 3, PSA 92.35, QED 0.21
Compound (SMILES): CCNc1cc(F)cc2c1NC(=O)C2(CC)N1CCC[C@@H](NC(=O)C2CC3(C2)CN(C#N)C3)C1
InChIKey: SXYDOCWKRRIRAC-YDONVPIESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 468.58, ALogP 2.59, HBA 6, HBD 3, PSA 100.5, QED 0.56
Compound (SMILES): COc1cc(CNCCc2ccccc2)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: LKXPQJROBDBTNW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human KOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 377.44, ALogP 3.31, HBA 5, HBD 2, PSA 86.47, QED 0.56
Compound (SMILES): COCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: CQGZSQUONHEMJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.35, ALogP 0.53, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-QQTWVUFVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): O=C(NCCCF)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: CLCCXOQDPUIGAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 359.37, ALogP 2.74, HBA 3, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): CS(=O)(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: JTDYJSSGVVBVKT-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2R by beta-counter analysis
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 452.36, ALogP 4.61, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): Cn1cc(-c2cccnc2)c2cc3ccncc3cc21
InChIKey: YMQLJXDDOJDPOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human PIM-1 extracted from bacteria using histone H1 as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 259.31, ALogP 3.79, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCC(N[C@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)CC1
InChIKey: UZJAHTMUTUOALC-SANMLTNESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2R by beta-counter analysis
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 632.01, ALogP 7.16, HBA 6, HBD 1, PSA 76.46, QED 0.24
Compound (SMILES): Cn1cc(-c2ccncc2)c2cc3ccncc3cc21
InChIKey: YTSCYPFGCMNOFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human PIM-1 extracted from bacteria using histone H1 as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1275 nM (pChEMBL 5.889999866485596)
Descriptors: MW 259.31, ALogP 3.79, HBA 3, HBD 0, PSA 30.71, QED 0.52