lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: YZPKZNFXWGTUGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 555.07, ALogP 7.3, HBA 5, HBD 2, PSA 91.58, QED 0.2
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: MIVAZVMVBOSSKJ-MTIDIVMFSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7b receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 478.46, ALogP 4.71, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(Cc1cccnc1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: QPJJHFXCAQXJRK-VEEOACQBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 4924 nM (pChEMBL 5.309999942779541)
Descriptors: MW 608.79, ALogP 6.42, HBA 7, HBD 2, PSA 113.1, QED 0.16
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: QUDFJWGWCAJQGK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 454.44, ALogP 4.59, HBA 7, HBD 2, PSA 111.19, QED 0.4
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: DEUXKIKRZGQXBZ-KGQXAQPSSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M5 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 388.53, ALogP 4.79, HBA 2, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nnn(C(CO)c5ccc(F)cc5)c(=O)c4c3)cc12
InChIKey: HFHFKADRFFQQFW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 3a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 659.67, ALogP 4.49, HBA 9, HBD 2, PSA 147.63, QED 0.24
Compound (SMILES): Cc1cc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ncn1
InChIKey: DFDYZMPSJAFILL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length p110gamma using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.44, ALogP 4.71, HBA 7, HBD 1, PSA 98.06, QED 0.42
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: DAPGTEFWLXXRFD-UNMCSNQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) measured after 60 mins by scintillation counting method
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.51, ALogP 2.59, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)c2ccc(C(=O)NO)cc2)c1
InChIKey: ZYFYPIMZQTVBKH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Binding affinity to human HDAC8 pre-incubated for 10 mins before FITC-M344 addition and measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 312.37, ALogP 3.36, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
InChIKey: OQFCHSFVWSLDAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of DCLK1 (unknown origin) in presence of 33P-ATP
Measurement: IC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 527.55, ALogP 4.27, HBA 8, HBD 1, PSA 77.07, QED 0.53
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1cccc(Cl)c1
InChIKey: XWVIZUMXGDTWIQ-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Inhibition of CBR1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 314.73, ALogP 3.52, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RUWAAQBZQPNTKA-RSGBUPOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 assessed as induction of beta-arrestin2 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 883.03, ALogP -4.07, HBA 12, HBD 18, PSA 440.77, QED 0.02
Compound (SMILES): Cc1cc(C)c2[nH]c(Nc3cc(S(=O)(=O)NC4CC4)ccc3-c3ccsc3)nc2c1
InChIKey: YSMGSTZYRIWGHK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.58, ALogP 5.09, HBA 5, HBD 3, PSA 86.88, QED 0.39
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CCCOc4ccc5oc(=O)ccc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: KOFMFRQCGVRMQO-CEWLAPEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.49, ALogP 1.08, HBA 11, HBD 2, PSA 154.47, QED 0.27
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cnn(-c3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2C)c(=O)[nH]1
InChIKey: ONNBAIYKHCDJOC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC-K(Ac)GL as substrate by fluorescence based assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 522.61, ALogP 3.2, HBA 7, HBD 5, PSA 158.21, QED 0.14
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc([C@@H](N)CCCCCC(=O)c2cnoc2C)[nH]1
InChIKey: RVTQYDDCOIFTGY-IBGZPJMESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Escherichia coli using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.51, ALogP 4.76, HBA 7, HBD 2, PSA 119.92, QED 0.27
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CC(=O)N4CCC(c5ccccc5)C4)CC3)c12
InChIKey: RIIYNCQLNSUQAF-FWNKOSSWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human STAT5-irf1-bla TF1 cells assessed as reduction in EPO-induced STAT5-signalling pre-incubated for 1 hrs before EPO addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 418.54, ALogP 4.24, HBA 3, HBD 2, PSA 81.85, QED 0.66
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccc(Cl)cc1)C(=O)N1C[C@@](C)(C#N)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: WZWDXJZFTSMMQW-FDNCUVSZSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor 9a (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 611.17, ALogP 3.75, HBA 7, HBD 3, PSA 158.28, QED 0.32
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N(CC)CC)c(Cl)c1Cl)C(F)(F)F
InChIKey: UDPRRAHKJSDBSV-AWEZNQCLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 633.54, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-TUFLPTIASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human Y2 receptor expressed in CHO cells measured after 2 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2ccccc2)cc2[nH]c(-c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cc12
InChIKey: LARWIZLZQUNUQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 502.58, ALogP 5.37, HBA 4, HBD 4, PSA 111.48, QED 0.16
Compound (SMILES): C[C@@H]1CN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1CC(O)Cc1ccccc1
InChIKey: JEQFZUJUYZOZAL-PJTSRXMTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from DAT (unknown origin) transiently expressed in COS7 cells incubated for > 90 mins by beta scintillation counting method
Measurement: Ki = 3.83 nM (pChEMBL 8.420000076293945)
Descriptors: MW 526.69, ALogP 4.8, HBA 4, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): COc1c(OCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: JJWWDQCTTPDNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 898.52, ALogP 8.51, HBA 12, HBD 0, PSA 109.12, QED 0.04
Compound (SMILES): CNC(=O)c1ccc(=O)n(Cc2ccccc2)c1
InChIKey: HKTUSCZNSARQMH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to 6His-Thr-BRD3 (1 to 435 residues) BD2 domain Y348A or Y73A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 242.28, ALogP 1.26, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): CC1(C)CN2CCNCc3ccc(F)c1c32
InChIKey: DEWKGHLQCAFIJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2A receptor (unknown origin)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 220.29, ALogP 2.03, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): COc1ccccc1OC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: CZTAJZVFNHRXLV-QATBIIFWSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS): Compounds were loaded in a 384 Falcon v-bottom plate (0.5 l/well in a 11 point, 3-fold dilution). Membranes prepared from S1P1/CHO cells or EDG3-Gal5-bla HEK293T cells (EDG3 equivalent S1P3) were added to the compound plate (40 l/well, final protein 3 μg/well) with MULTIDROP®. [35S]GTP (1250 Ci/mmol, Perkin Elmer) was diluted in assay buffer: 20 mM HEPES, pH7.5, 10 mM MgCl2, 150 mM NaCl, 1 mM EGTA (ethylene glycol tetraacetic acid), 1 mM DTT (Dithiothreitol), 10 μM GDP, 0.1% fatty acid free BSA, and 10 μg/ml Saponin to 0.4 nM. 40 μl of the [35S] GTP solution was added to the compound plate with a final concentration of 0.2 nM. The reaction was kept at room temperature for 45 min. At the end of incubation, all the mixtures in the compound plate were transferred to Millipore 384-well FB filter plates via the VELOCITY11® Vprep liquid handler. The filter plate was washed with water 4 times by using the manifold Embla plate washer and dried at 60° C. for 45 min. MicroScint 20 scintillation fluid (30 μl) was added to each well for counting on the Packard TOPCOUNT®. EC50 is defined as the agonist concentration that corresponds to 50% of the Ymax (maximal response) obtained for each individual compound tested. The EC50 for Example 689 was determined to be 5.7 nM in the assay utilizing membranes prepared from S1P1/CHO cells. The EC50 for Example 689 was determined to be >2000 nM in the assay utilizing membranes prepared from EDG3-Gal5-bla HEK293T cells.A smaller value for GTPγS S1P1 EC50 value indicated greater activity for the compound in the GTPγS S1P1 binding assay. A larger value for the GTPγS S1P3 EC50 value indicated less activity in the GTPγS S1P3 binding assay. Example 689, which is the phosphate ester of Example 672, possessed activity as an agonist of S1P1 and is selective over S1P3. Example 697, which is the phosphate ester of Example 681, possessed activity as an agonist of S1P1 and is selective over S1P3. Thus the compounds of the present invention may be used in treating, preventing, or curing various S1P1 receptor-related conditions while reducing or minimizing the side effects due to S1P3 activity. The selectivity of the compounds of the present invention indicate their potential use in treating, preventing, or curing autoimmune and inflammatory diseases such as multiple sclerosis, rheumatoid arthritis, inflammatory bowel disease, lupus, psoriasis, or vascular diseases, while reducing or minimizing possible side effects due to S1P3 activity. Other potential uses of the compounds of the present invention include minimizing or reducing rejection of transplanted organs, while reducing or minimizing side effects due to S1P3 activity.
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 461.5, ALogP 3.95, HBA 5, HBD 3, PSA 111.24, QED 0.51
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NCCCCCC(=O)NO)c2nonc12
InChIKey: IOKRVFCUKLFKCO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.42, ALogP 0.95, HBA 8, HBD 3, PSA 137.66, QED 0.34
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc4c(c3Cl)CNC4=N)c2O)cc1
InChIKey: SDDLULXLIPJVDU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.82, ALogP 3.98, HBA 5, HBD 4, PSA 93.92, QED 0.56
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCc2cc(S(=O)(=O)Nc3ncccn3)ccc21
InChIKey: YMIUSSGKICXXJY-IBGZPJMESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7 expressed in HEK293 cells assessed as V1/2 of slow inactivation at 10 Hz frequency at -120 mV holding potential by single pulse protocol based manual patch clamp assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 499.52, ALogP 4.77, HBA 6, HBD 1, PSA 89.77, QED 0.43
Compound (SMILES): COc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: ALTAMTJSSZBUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 371.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2F)cc1
InChIKey: IPTNWUSXZLVWFT-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB I207A mutant expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 351.26, ALogP 3.27, HBA 2, HBD 2, PSA 66.4, QED 0.47
Compound (SMILES): O=C(O)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: MHIVVIRGAGOSGU-RMKNXTFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Competitive inhibition of LYP (unknown origin) assessed as inhibition constant using varying level of pNPP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 297.27, ALogP 3.19, HBA 4, HBD 1, PSA 97.51, QED 0.4
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1cccc(CN)c1)c1ccc(OCc2ccccc2)cc1
InChIKey: ODNMDXGBWTYGGY-NDEPHWFRSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 80081 nM (pChEMBL 4.099999904632568)
Descriptors: MW 473.62, ALogP 4.78, HBA 4, HBD 3, PSA 93.45, QED 0.31
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIKey: AXXYATYQRMPQSN-QUGAMOGWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using pyro-Glu-Pro-Arg-pNA(para-nitroaniline substrate by spectrophotometry
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 595.05, ALogP 6.97, HBA 5, HBD 2, PSA 100.63, QED 0.32
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C#N)cc(OC)c1OC
InChIKey: YPTIRJISDXITNF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells after 5 mins by IonWorks barracuda patch clamp method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 430.51, ALogP 3.72, HBA 7, HBD 1, PSA 79.64, QED 0.64
Compound (SMILES): CCOc1cc(N2C3COCC2CN(C(=O)[C@H]2C[C@H](O)CN2c2ccc(Cl)cc2)C3)ccc1Cl
InChIKey: LZSPYTNDRPEZBK-OXYJHPMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: GPCRScan assay: inhibition of KOR
Measurement: Ki = 3005.38 nM (pChEMBL 5.519999980926514)
Descriptors: MW 506.43, ALogP 3.45, HBA 6, HBD 1, PSA 65.48, QED 0.67
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)CCN(C)Cc1ccc3c(c1)N2CCO3
InChIKey: GANNRSDWVBVNOE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in whole blood (unknown origin) assessed as reduction in cytostim-induced IFNgamma production
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 390.47, ALogP 1.81, HBA 7, HBD 1, PSA 84, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: DCKOYTAHGDFZHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human CA14 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 403.46, ALogP 0.94, HBA 5, HBD 1, PSA 110.01, QED 0.82
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: NTSCRYROMBWNCU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells after 5 mins by IonWorks barracuda patch clamp method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.62, ALogP 3.83, HBA 7, HBD 0, PSA 81.2, QED 0.49
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2ccccn12
InChIKey: SPMHWCSUNSWHDK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at alpha-1a adrenergic receptor (unknown origin)
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.54, ALogP 3.31, HBA 7, HBD 0, PSA 45.78, QED 0.46
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CCCCOc4ccc5ccc(=O)oc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: MBPMMROTZKEWRQ-KSEOMHKRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.52, ALogP 1.47, HBA 11, HBD 2, PSA 154.47, QED 0.25
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: UCGGDVUKMWZJLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 986.62, ALogP 8.55, HBA 14, HBD 0, PSA 127.58, QED 0.03
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)c(CO)c(C3CCCCC3)c12
InChIKey: WKCPYEPKDUBIPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human STAT5-irf1-bla TF1 cells assessed as reduction in EPO-induced STAT5-signalling pre-incubated for 1 hrs before EPO addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 261.32, ALogP 2.1, HBA 3, HBD 3, PSA 81.77, QED 0.77
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCN3C(=O)C4=C(SC[C@@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)NNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)CS4)C3=O)cccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BTVPOSNYXUQZTF-KXCTZEPXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1342.55
Compound (SMILES): O=C(O)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: SBCHJQXFHLWCBJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl phosphate (pNPP) assay system in a Cary 100 UV-Vis spectrophotometer by monitoring the increase in absorbance of product formed, p-nitrophenol (pNP) at 405 nm. The reaction was started by the addition of mPTPB into a final volume of 200 μL master mix containing pH 7.0 3,3-Dimethyl glutarate buffer (50.0 mM, 1 mM EDTA, 0.15M NaCl), 3.0 mM pNPP. IC50 values for each compound were determined by varying the concentration of the inhibitor at fixed concentrations of the enzyme and by fitting the dose-response data into the four-parameter logistic curve (eq 1) model of GraphPad prism 7.02, as follows. A I /A 0 =IC 50/(IC 50+[I]).The inhibition assay for these PTPs were performed under the same conditions as mPTPB except using a different pNPP concentration corresponding to the Km of the FTP studied.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.25, ALogP 2.38, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): Clc1ccc2c3c1CCCN3CCNC2
InChIKey: DKARIJISHPVSNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2A receptor (unknown origin)
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 222.72, ALogP 2.2, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PKERXAQSXFSAIU-GVDBMIGSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 478.49, ALogP -0.82, HBA 11, HBD 3, PSA 184.42, QED 0.39
Compound (SMILES): Cc1ccc2c3c1C(C)(C)CN3CCNC2
InChIKey: ZQIFEXUPZUTKGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2A receptor (unknown origin)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 216.33, ALogP 2.2, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): Nc1nc(N2CCC(N3Cc4cc(Cl)ccc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: JHVPWHYZQNEYPJ-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: ERG Channel Binding Assay: Fluorescence polarization assay based on the principle of fluorescence polarization where a red-shifted fluorescent tracer is displaced from the hERG channel by compounds that bind to the channel was used to establish the binding of the compounds to hERG channel. Briefly, the compounds in serial dilutions were incubated with a membrane fraction containing hERG channel protein and a high-affinity red fluorescent hERG channel ligand in black 384-well plate. The reaction was incubated for 4 h at room temperature followed by the measurement of the fluorescence polarization using Tecan Spark multimode plate reader at excitation wavelength of 535 nm and emission wavelength 590 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 473.41, ALogP 4.17, HBA 6, HBD 2, PSA 83.3, QED 0.59
Compound (SMILES): N#C[C@H]1C[C@@H]1C(=O)N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2
InChIKey: OCNRQCROIYCWQL-NTHKCUKCSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as EPO signalling in CD34+ cells by flow cytometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.43, ALogP 0.4, HBA 9, HBD 3, PSA 131.99, QED 0.6
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NC(=O)[C@H]4CC4(F)F)CC3)c12
InChIKey: OWAGRTBSGRSEOG-CKYFFXLPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human STAT5-irf1-bla TF1 cells assessed as reduction in EPO-induced STAT5-signalling pre-incubated for 1 hrs before EPO addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 350.37, ALogP 2.36, HBA 3, HBD 3, PSA 90.64, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3Cc4cn[nH]c4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: AIKGYQDFIJRQIY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) assessed as residual activity incubated for 5 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.99, ALogP 4.58, HBA 6, HBD 2, PSA 91.21, QED 0.35
Compound (SMILES): CC1CN2CCNCc3ccc(Br)c1c32
InChIKey: NWDWRYLAZDYIBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2A receptor (unknown origin)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 267.17, ALogP 2.48, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccccc2Cl)on1
InChIKey: DRITZQUGSDWNJE-NYDSKATKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human MOR measured after 120 mins by scintillation counting analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 558.06, ALogP 2.28, HBA 7, HBD 3, PSA 133.64, QED 0.41
Compound (SMILES): COc1ccc2c3c1CCN3CCNC2
InChIKey: PWQKYNLQSJZLCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 1.16, HBA 3, HBD 1, PSA 24.5, QED 0.74
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRDT BD1 (1 to 397 residues)/BD2 Y309A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: YZPKZNFXWGTUGO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction assessed as inhibition rate incubated for 1 hr by HTRF assay relative to control
Measurement: IC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 555.07, ALogP 7.3, HBA 5, HBD 2, PSA 91.58, QED 0.2
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: QUDFJWGWCAJQGK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.44, ALogP 4.59, HBA 7, HBD 2, PSA 111.19, QED 0.4
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nnn(C(CO)c5ccc(F)cc5)c(=O)c4c3)cc12
InChIKey: HFHFKADRFFQQFW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 4a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 659.67, ALogP 4.49, HBA 9, HBD 2, PSA 147.63, QED 0.24
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: DAPGTEFWLXXRFD-UNMCSNQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Agonist activity at rat KOR expressed in CHOK1 cells assessed as increase in cAMP accumulation measured after 10 mins by HTRF assay
Measurement: EC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.51, ALogP 2.59, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
InChIKey: OQFCHSFVWSLDAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of DCLK1 (unknown origin) preincubated for 10 mins followed by substrate/ATP addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 527.55, ALogP 4.27, HBA 8, HBD 1, PSA 77.07, QED 0.53
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RUWAAQBZQPNTKA-RSGBUPOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 assessed as induction of beta-arrestin2 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 883.03, ALogP -4.07, HBA 12, HBD 18, PSA 440.77, QED 0.02
Compound (SMILES): Cc1cc(C)c2[nH]c(Nc3cc(S(=O)(=O)NC4CC4)ccc3-c3ccsc3)nc2c1
InChIKey: YSMGSTZYRIWGHK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin)
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 438.58, ALogP 5.09, HBA 5, HBD 3, PSA 86.88, QED 0.39
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CCCOc4ccc5oc(=O)ccc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: KOFMFRQCGVRMQO-CEWLAPEOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 495.49, ALogP 1.08, HBA 11, HBD 2, PSA 154.47, QED 0.27
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccc(Cl)cc1)C(=O)N1C[C@@](C)(C#N)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: WZWDXJZFTSMMQW-FDNCUVSZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 611.17, ALogP 3.75, HBA 7, HBD 3, PSA 158.28, QED 0.32
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N(CC)CC)c(Cl)c1Cl)C(F)(F)F
InChIKey: UDPRRAHKJSDBSV-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 633.54, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.33
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2ccccc2)cc2[nH]c(-c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cc12
InChIKey: LARWIZLZQUNUQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 502.58, ALogP 5.37, HBA 4, HBD 4, PSA 111.48, QED 0.16
Compound (SMILES): C[C@@H]1CN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1CC(O)Cc1ccccc1
InChIKey: JEQFZUJUYZOZAL-PJTSRXMTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT transiently expressed in COS7 cells assessed as reduction in [3H]-DA uptake measured after 5 mins by beta-scintillation counting method
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 526.69, ALogP 4.8, HBA 4, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): COc1c(OCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: JJWWDQCTTPDNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 898.52, ALogP 8.51, HBA 12, HBD 0, PSA 109.12, QED 0.04
Compound (SMILES): CNC(=O)c1ccc(=O)n(Cc2ccccc2)c1
InChIKey: HKTUSCZNSARQMH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to 6His-Thr-BRD3 (1 to 435 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.28, ALogP 1.26, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): COc1ccccc1OC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: CZTAJZVFNHRXLV-QATBIIFWSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: hS1P1 ERK Phosphorylation (S1P1 pERK): hS1P1/CHO cells were plated into BD Amine 384-well plates the day before the assay. On the day of the assay, growth medium was removed and replaced with serum-free medium (Ham's F-12 Invitrogen) and incubated for 2 hours. Test compounds pre-diluted in HBSS (Gibco)/20 mM HEPES (Gibco) were transferred to the cell plates and incubated for 7 minutes at 37° C. Cells were lysed in lysis buffer (Perkin Elmer) and phospho-ERK was measured using the SureFire pERK kit (Perkin Elmer) as described by the manufacturer. Data was plotted as percentage activation of the test compound relative to the efficacy of 10 μM S1P. The EC50 is defined as the concentration of test compound which produces 50% of the maximal response and was quantified using the 4 parameter logistic equation to fit the data.
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 461.5, ALogP 3.95, HBA 5, HBD 3, PSA 111.24, QED 0.51
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc4c(c3Cl)CNC4=N)c2O)cc1
InChIKey: SDDLULXLIPJVDU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.82, ALogP 3.98, HBA 5, HBD 4, PSA 93.92, QED 0.56
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCc2cc(S(=O)(=O)Nc3ncccn3)ccc21
InChIKey: YMIUSSGKICXXJY-IBGZPJMESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7 expressed in HEK293 cells assessed as V1/2 of fast inactivation at 10 Hz frequency at -120 mV holding potential by single pulse protocol based manual patch clamp assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 499.52, ALogP 4.77, HBA 6, HBD 1, PSA 89.77, QED 0.43
Compound (SMILES): COc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: ALTAMTJSSZBUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2F)cc1
InChIKey: IPTNWUSXZLVWFT-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB I207K mutant expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.26, ALogP 3.27, HBA 2, HBD 2, PSA 66.4, QED 0.47
Compound (SMILES): O=C(O)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: MHIVVIRGAGOSGU-RMKNXTFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Competitive inhibition of PTP-PEST (unknown origin) assessed as inhibition constant using varying level of pNPP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 297.27, ALogP 3.19, HBA 4, HBD 1, PSA 97.51, QED 0.4
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1cccc(CN)c1)c1ccc(OCc2ccccc2)cc1
InChIKey: ODNMDXGBWTYGGY-NDEPHWFRSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 72276 nM (pChEMBL 4.139999866485596)
Descriptors: MW 473.62, ALogP 4.78, HBA 4, HBD 3, PSA 93.45, QED 0.31
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIKey: AXXYATYQRMPQSN-QUGAMOGWSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-(D)-Pro-Phe-Arg-pNA substrate by spectrophotometry
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 595.05, ALogP 6.97, HBA 5, HBD 2, PSA 100.63, QED 0.32
Compound (SMILES): CCOc1cc(N2C3COCC2CN(C(=O)[C@H]2C[C@H](O)CN2c2ccc(Cl)cc2)C3)ccc1Cl
InChIKey: LZSPYTNDRPEZBK-OXYJHPMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: GPCRScan assay: inhibition of KOR
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 506.43, ALogP 3.45, HBA 6, HBD 1, PSA 65.48, QED 0.67
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2ccccn12
InChIKey: SPMHWCSUNSWHDK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at H1 receptor (unknown origin)
Measurement: IC50 = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 407.54, ALogP 3.31, HBA 7, HBD 0, PSA 45.78, QED 0.46
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CCCCOc4ccc5ccc(=O)oc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: MBPMMROTZKEWRQ-KSEOMHKRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 509.52, ALogP 1.47, HBA 11, HBD 2, PSA 154.47, QED 0.25
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: UCGGDVUKMWZJLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 986.62, ALogP 8.55, HBA 14, HBD 0, PSA 127.58, QED 0.03
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PKERXAQSXFSAIU-GVDBMIGSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 478.49, ALogP -0.82, HBA 11, HBD 3, PSA 184.42, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3Cc4cn[nH]c4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: AIKGYQDFIJRQIY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) assessed as residual activity incubated for 5 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 431.3 nM (pChEMBL 6.369999885559082)
Descriptors: MW 507.99, ALogP 4.58, HBA 6, HBD 2, PSA 91.21, QED 0.35
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccccc2Cl)on1
InChIKey: DRITZQUGSDWNJE-NYDSKATKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as increase in cAMP accumulation measured after 10 mins by HTRF assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 558.06, ALogP 2.28, HBA 7, HBD 3, PSA 133.64, QED 0.41
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD2 BD2 (1 to 473 residues)/BD1 Y113A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: YZPKZNFXWGTUGO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 555.07, ALogP 7.3, HBA 5, HBD 2, PSA 91.58, QED 0.2
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: QUDFJWGWCAJQGK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 454.44, ALogP 4.59, HBA 7, HBD 2, PSA 111.19, QED 0.4
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nnn(C(CO)c5ccc(F)cc5)c(=O)c4c3)cc12
InChIKey: HFHFKADRFFQQFW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase C316Y mutant in HCV genotype 1a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 522.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 659.67, ALogP 4.49, HBA 9, HBD 2, PSA 147.63, QED 0.24
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: DAPGTEFWLXXRFD-UNMCSNQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Antagonist activity at rat KOR expressed in CHOK1 cells assessed as inhibition of U50488-induced increase in cAMP accumulation measured after 10 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.51, ALogP 2.59, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RUWAAQBZQPNTKA-RSGBUPOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as intracellular calcium mobilization measured for 43 secs in presence of coelenterazine by aequorin-reporter gene based luminescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 883.03, ALogP -4.07, HBA 12, HBD 18, PSA 440.77, QED 0.02
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CCCOc4ccc5oc(=O)ccc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: KOFMFRQCGVRMQO-CEWLAPEOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 495.49, ALogP 1.08, HBA 11, HBD 2, PSA 154.47, QED 0.27
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N(CC)CC)c(Cl)c1Cl)C(F)(F)F
InChIKey: UDPRRAHKJSDBSV-AWEZNQCLSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 633.54, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.33