lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1CN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)C1
InChIKey: OIZAIAWNRVIIHY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 457.54, ALogP 4.4, HBA 9, HBD 1, PSA 101.12, QED 0.56
Compound (SMILES): CC(C)OC(=O)/C=C/c1cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)c(C#N)c2)C(=O)C2CCCCC2)ccc1F
InChIKey: QIDNDIDTEBUEPU-CPNJWEJPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 567.71, ALogP 7.51, HBA 5, HBD 0, PSA 73.64, QED 0.2
Compound (SMILES): CCC(C)Nc1nccc(-c2cnc3sc(C)cn3c2=O)n1
InChIKey: XSBCOEJEPFUKAF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.4, ALogP 2.73, HBA 7, HBD 1, PSA 72.18, QED 0.8
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(N2CCOCC2)cc1
InChIKey: HGBGJBHLOOHMDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 114.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 460.54, ALogP 5.26, HBA 6, HBD 1, PSA 71.86, QED 0.39
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)nc2C(=O)Nc2ccc(CCc3ccc(C(=O)NS(C)(=O)=O)cc3)cc2)c1
InChIKey: QUYKHTGXUSQSJP-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 882.1, ALogP 6.36, HBA 10, HBD 4, PSA 198.42, QED 0.07
Compound (SMILES): O=C1OC(Cc2ccc(C(F)(F)F)cc2-c2ccccc2)c2ccc(N3CC[C@@H](O)C3)cc21
InChIKey: LOCDQNSZRWNKPJ-CGHJUBPDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.46, ALogP 5.4, HBA 4, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): CCCCCCCCCCn1cc[n+](Cc2c(OC)cc(OC)cc2OC)c1C.[Cl-]
InChIKey: YCCUOMQAEKRODN-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 26.45 nM (pChEMBL 7.579999923706055)
Descriptors: MW 403.59, ALogP 5.3, HBA 4, HBD 0, PSA 36.5, QED 0.32
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC(=O)C2(C)C
InChIKey: FKFLVAPDJGFZBA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 308.33, ALogP 3.43, HBA 4, HBD 0, PSA 64.35, QED 0.7
Compound (SMILES): CCSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: FONDQFJKIULAHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 389.5, ALogP 2.4, HBA 6, HBD 1, PSA 95.05, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCN(c2ccccn2)C(=O)[C@H]2CC[C@H](C[18F])CC2)CC1
InChIKey: BQGLPDFQLBNUGU-NAROYLCKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 454.59, ALogP 4.02, HBA 5, HBD 0, PSA 48.91, QED 0.6
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)nn2)C2CCN(C)CC2)cc1
InChIKey: ONXQZYXVGHSNHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 429.54, ALogP 3.46, HBA 5, HBD 1, PSA 70.59, QED 0.7
Compound (SMILES): Cc1cc([N+](=O)[O-])c(-c2ccc(/C=N/NC(=O)c3nonc3N)o2)cc1Cl
InChIKey: IUVWGSZCNPXIOJ-NGYBGAFCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 25020 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.74, ALogP 2.55, HBA 9, HBD 2, PSA 162.68, QED 0.38
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(CCCF)c2=O)CC1
InChIKey: HFVJPUISFOQVMX-RZDIXWSQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 411.48, ALogP 4.32, HBA 5, HBD 1, PSA 77.13, QED 0.66
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: UISRWLSAXIOCND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 492.43, ALogP 4.77, HBA 8, HBD 2, PSA 83.72, QED 0.48
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)C(C(=O)Nc3ccccc3)C2)cc1
InChIKey: KMAUGEPOORLEGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 512.54, ALogP 1.54, HBA 8, HBD 5, PSA 173.5, QED 0.25
Compound (SMILES): c1ccc(-c2nnc(Cc3c[nH]c4cnccc34)nc2-c2cnccn2)cc1
InChIKey: NTEYWRVSXRCWMR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 365.4, ALogP 3.46, HBA 6, HBD 1, PSA 93.13, QED 0.52
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CS(C)(=O)=O)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: XBACYIOZLSYPCB-IARZGTGTSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of basal state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr by ADP-GLO Max Assay
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 576.54, ALogP 6.51, HBA 5, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): Cc1cc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C
InChIKey: ARBRHWRTXPWZGN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.65, HBA 5, HBD 3, PSA 107.16, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)CN(C)C(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: UCEKFUNOSMHCBH-ZDUSSCGKSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.06
Compound (SMILES): COc1cccc(OC)c1-n1c(-c2ccc(C)nc2)nc(=O)c(C(=O)N2CCC(c3ccc(F)cc3F)C2)c1O
InChIKey: UZTNQHLWFAFMMF-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 548.55, ALogP 4.23, HBA 8, HBD 1, PSA 106.78, QED 0.38
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2cc(Cl)ccc12
InChIKey: VTCNQSUIAAFERP-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 419.88, ALogP 3.46, HBA 9, HBD 3, PSA 144.35, QED 0.45
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)NCCc3cccnc3)c(=O)c3ccccc32)cc1Cl
InChIKey: IYUAPGFCPSXGDT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 551.99, ALogP 2.23, HBA 9, HBD 2, PSA 133.55, QED 0.31
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2C(=O)NCc2cccc3ccccc23)cc1
InChIKey: VBJKRPZKOXGWHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 576.63, ALogP 2.37, HBA 8, HBD 5, PSA 173.5, QED 0.17
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4cnc(OC)nc4)cc23)C1
InChIKey: MDDVLVLXLZPCOV-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 2581 nM (pChEMBL 5.590000152587891)
Descriptors: MW 384.47, ALogP 2.58, HBA 8, HBD 1, PSA 93.13, QED 0.72
Compound (SMILES): CNS(=O)(=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: OWDNMCJGFKIMJP-UKRRQHHQSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 502.4, ALogP 3.01, HBA 8, HBD 2, PSA 114.69, QED 0.43
Compound (SMILES): N#CC1CN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccc2F)C1
InChIKey: ZPSMMQOXBGYIGI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 474.54, ALogP 5.14, HBA 8, HBD 1, PSA 88.23, QED 0.51
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CO
InChIKey: HINZNLWGIFHPEI-BEFAXECRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.39, ALogP 3.75, HBA 3, HBD 1, PSA 38.05, QED 0.92
Compound (SMILES): O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)/C=C/c1ccccc1
InChIKey: VKZJZVJWYAHDMG-VRXHGMAYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 411.5, ALogP 1.58, HBA 4, HBD 3, PSA 104.37, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCNCC6)c(C)c5)c4c3c2)cn1
InChIKey: BIWJAUCXVBTTBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 467.53, ALogP 3.05, HBA 8, HBD 2, PSA 100.96, QED 0.42
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1cccc(F)c1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: FTKQNSREVFDFLI-ZGFBMJKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-HS665 from KOR in guinea pig brain membranes
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 598.72, ALogP 0.33, HBA 6, HBD 8, PSA 218.31, QED 0.07
Compound (SMILES): CCCC[C@H]1O[C@@H]1/C=C/C=O
InChIKey: JQNFKXWEJORMGJ-FVOAXITGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 29.73 nM (pChEMBL 7.53000020980835)
Descriptors: MW 154.21, ALogP 1.7, HBA 2, HBD 0, PSA 29.6, QED 0.34
Compound (SMILES): CC1(C)c2cc(OCCN3CCNC(=O)C3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: QTJHBCKEZSYXTG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 575.67, ALogP 4.7, HBA 7, HBD 1, PSA 93.9, QED 0.32
Compound (SMILES): CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(C(=O)N[C@@H]4c5ccccc5OC4(C)C)cc32)C(=N)N1
InChIKey: MDTDXKZXNMWATA-HYBUGGRVSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum 3D7 HA-glms-tagged PMX using DABCYL-HSFIQEGKEE-EDANS as substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 490.6, ALogP 4.47, HBA 5, HBD 3, PSA 103.75, QED 0.57
Compound (SMILES): Cc1ccc(-c2onc3ccc(/C=C/C(=O)O)cc23)cc1
InChIKey: YPDPEHKRYOMXIP-WEVVVXLNSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 279.3, ALogP 3.9, HBA 3, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)/C=C\C(=O)OCC#N
InChIKey: ZHLZCERGMUGXQL-PFONDFGASA-N
Target: Palmitoyltransferase ZDHHC20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5W0Z9
Assay: Inhibition of human myc-His6-tagged zDHHC20 expressed in HEK293T cells using 5-FAM-GTQGCMGLPCVVM-COOH as substrate preincubated for 1 hr followed by substrate addition and measured at 1 min interval for 2 hrs in presence of palmitoyl-CoA by fluorescence polarization assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 350.5, ALogP 4.43, HBA 4, HBD 1, PSA 79.19, QED 0.25
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCc2cccc(n2)CSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: AHUASSRRNVGIET-NNRVURHBSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1255.4
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2C)cc1
InChIKey: DZIYQCFTIACOFU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 404.5, ALogP 4.07, HBA 4, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1cc(ccc1Cl)N3
InChIKey: CDSJYIPKIVLHEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.82, ALogP 3.82, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): Cc1nc2c(cc1-c1cnn(C)c1)CC[C@@]1(CCN(C(=O)C(C)c3ccc(OC(F)F)nc3)C1)N2
InChIKey: HQAPHLJHDKXIMR-RZNFBWOTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4-D-phe7]-alpha-MSH from to human MC4R expressed in CHO cells incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 482.54, ALogP 3.92, HBA 7, HBD 1, PSA 85.17, QED 0.59
Compound (SMILES): Cc1cc2c(F)c(Oc3cc(Nc4cc(CS(C)(=O)=O)ccc4C)ncn3)ccc2[nH]1
InChIKey: LDKJDJFNKZBMTF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 440.5, ALogP 4.79, HBA 6, HBD 2, PSA 96.97, QED 0.45
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1cccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(F)c3)n2)c1
InChIKey: XNQKGFYZTFZFQK-IBGZPJMESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 488.49, ALogP 4.47, HBA 6, HBD 4, PSA 90.97, QED 0.37
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)NCc1ccc(O)c(O)c1
InChIKey: NUFJMWOFBBOSCY-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.85, ALogP 4.73, HBA 4, HBD 4, PSA 81.59, QED 0.48
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3c(F)ccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: KSPSPBKQQQAFJU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R mutant expressed in Sf9 insect cells in presence of ATP measured by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 622.68, ALogP 6.07, HBA 7, HBD 4, PSA 140.31, QED 0.15
Compound (SMILES): NNC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(-c2cncc(O)c2)n1
InChIKey: REYKIBTYDUWLET-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.3, ALogP 1.93, HBA 7, HBD 3, PSA 126.91, QED 0.36
Compound (SMILES): N#Cc1ccc(N2C(=O)N[C@@](CO)(c3ccccc3)C2=O)cc1C(F)(F)F
InChIKey: GMPDDOUUFBOTOI-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Partial agonist activity at human Androgen receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.31, ALogP 2.52, HBA 4, HBD 2, PSA 93.43, QED 0.81
Compound (SMILES): C[C@H]1COC(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIKey: HECAYGOIQMGZQS-JTQLQIEISA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human C-terminal nanoLuc-tagged BCL6 expressed in HEK293T cells co-expressing HaloTagged-SMRT using NanoBRET furimazine as substrate incubated for 6 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.83, ALogP 3.17, HBA 8, HBD 2, PSA 109.04, QED 0.49
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)c3cc4ccc(Oc5cnc(-c6nc(-c7ccc(C(F)(F)F)cc7)no6)cn5)cc4n3C)CC2)cc1
InChIKey: OZFGXXZKOOXSDT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 491.7 nM (pChEMBL 6.309999942779541)
Descriptors: MW 653.67, ALogP 6.76, HBA 9, HBD 0, PSA 102.41, QED 0.19
Compound (SMILES): COc1cccc2sn(CC(=O)Nc3ccccc3)c(=O)c12
InChIKey: HRGWIGRBPZQBIY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 333.5 nM (pChEMBL 6.480000019073486)
Descriptors: MW 314.37, ALogP 2.71, HBA 5, HBD 1, PSA 60.33, QED 0.81
Compound (SMILES): CC(=O)Nc1ncc(CN2CCN(CC(=O)NC3CCCCC3)CC2)s1
InChIKey: VXSBPUHYZOSXTM-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.53, ALogP 1.67, HBA 6, HBD 2, PSA 77.57, QED 0.79
Compound (SMILES): Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(CNS(C)(=O)=O)cc1
InChIKey: SDRHOKOETKYWJJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 637.16, ALogP 3.79, HBA 10, HBD 2, PSA 135.49, QED 0.25
Compound (SMILES): CCC(=O)N1CCc2nc(OCc3c(C)nnn3-c3ccc(F)cc3)ccc2C1
InChIKey: TWPMNPAALDJMPK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 395.44, ALogP 2.98, HBA 6, HBD 0, PSA 73.14, QED 0.66
Compound (SMILES): CCCCc1sc(C2CCN(CCCCc3cn(CCC)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: GAPUGWGLQCHKNL-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 665.35, ALogP 11.04, HBA 6, HBD 0, PSA 54.08, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: JBYKRGPAKJPACX-JSXOOGAKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1531.87
Compound (SMILES): O=C(CNC1CC1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: BQLYBTLOWYZEAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 48860 nM (pChEMBL 4.309999942779541)
Descriptors: MW 510.48, ALogP 5.13, HBA 8, HBD 3, PSA 114.2, QED 0.28
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PUOFNQFMGJERLR-IWCJZZDYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 481.45, ALogP -1.08, HBA 13, HBD 4, PSA 217.85, QED 0.23
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC(=O)c1ccc(F)nc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: VFTDRGLUOYWWQB-UHFFFAOYSA-M
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B expressed in Escherichia coli BL21(DE3) cells using MU-(GlcNAc)2 as a substrate assessed as inhibition constant incubated for 25 mins by dixon plot analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.43, ALogP 3.84, HBA 6, HBD 0, PSA 70.76, QED 0.21
Compound (SMILES): COC(=O)/C=C/c1ccc(OCCCCCN2CCN(CC(=O)Nc3c4c(nc5ccccc35)CCCC4)CC2)c(OC)c1
InChIKey: CZQSTWRTKNOMPM-BMRADRMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AchE (unknown origin) using acetylcholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 600.76, ALogP 5.11, HBA 8, HBD 1, PSA 93.23, QED 0.16
Compound (SMILES): CCc1ccc(-c2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2C)cc1
InChIKey: MHEJOGKKTNUSDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 434.88, ALogP 5.62, HBA 5, HBD 1, PSA 90.06, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccccc1Nc1ccnc2[nH]c3ccccc3c12
InChIKey: ODXXVGQWRVSUNB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged wild type ALK (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.31, ALogP 4.37, HBA 4, HBD 2, PSA 83.85, QED 0.43
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOCCCCOCCCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)/C=C/CN(C)C)C(C)(C)C)cc1
InChIKey: BXHBYEPLXDQKAT-JYCNGAFSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: TR-FRET Assay for ERBB Kinases: All compounds and PROTACs were serially diluted in three-fold increments using 100% DMSO, followed by an intermediate 10-fold dilution using Buffer A (50 mM HEPES, pH 7.5, 50 mM NaCl, 10 mM MgCl2, 1 mM DTT, and 0.1% Pluronic F-68). Two microliters of serially diluted compound or PROTAC were then transferred to black 384-well Proxiplates (PerkinElmer, #6008260) using an Integra Viaflo96. Next, 10 uL of protein kinase in Buffer A was added to each well of the assay plate and pre-incubated with compound for 10 minutes. Kinase reactions were then initiated by addition of 5 uL substrate mix containing 3 mM ATP and 30 uM fluorescein-labeled Poly-GluTyr (Thermo Fisher, #PV3610) in Buffer A and allowed to proceed for 10 minutes at room temperature. Reactions were quenched by addition of a 5 uL mixture containing 5 nM LanthaScreen® Tb-pY20 Antibody (Thermo Fisher, #PV3552) and 40 mM EDTA in Buffer A. Assay plates were then read using a Synergy2 (Biotek Instruments, Winooski, Vt.) via excitation thru a 340/20 nm bandpass filter and emission collected thru 490/10 nm (donor) and 520/25 nm (acceptor) bandpass filters. The final kinase concentrations used for each 15 uL reaction were as follows: 0.2 nM EGFR Exon20NPG (SignalChem, #E10-132GG), 0.1 nM wild type EGFR (BPS Bioscience, #40187), 0.3 nM EGFR L858R/T790M/C797S (BPS Bioscience, #40351), 0.1 nM EGFR L858R (BPS Bioscience, #40189), 0.4 nM L858R/T790M (BPS Bioscience, #40350), InM EGFR Dell9 (SignalChem, #E10-122JG), 10 nM EGFR Dell9 T790M (SignalChem, #E10-122KG), 0.3 nM Her2 (BPS Bioscience, #40230), 15 nM Her2 InsYVMA (SignalChem, #E27-13BG).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1086.77
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ncccn2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: WBOAFSSMPYWBDR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 551.66, ALogP 4.43, HBA 10, HBD 2, PSA 113.33, QED 0.26
Compound (SMILES): Cc1nn(-c2ccccc2Br)c(C)c1C(=O)Nc1ccc2ccccc2n1
InChIKey: UOZBAHUMDUOUGE-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of recombinant human Wnt3a in HEK293 cells assessed as Wnt signalling by measuring reduction in relative luminescence units incubated for 24 hrs by luciferase reporter assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.3, ALogP 5.05, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(N(CC)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: HEPDQIIFCBFHRJ-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.56, ALogP 2.03, HBA 10, HBD 2, PSA 153.45, QED 0.48
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc1ccccc1)CCc1ccccc1)c1ccncc1
InChIKey: PUBPSDVGKSFNGZ-MUXFTLNZSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 573.65, ALogP 4.96, HBA 6, HBD 2, PSA 114.46, QED 0.23
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)C(C(=O)NCc3cccs3)C2)cc1
InChIKey: MOKJNVLFTQPPJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.6, ALogP 1.28, HBA 9, HBD 5, PSA 173.5, QED 0.23
Compound (SMILES): [11CH3]OCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChIKey: ZPMNHBXQOOVQJL-BJUDXGSMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to 5-HT4 receptor (unknown origin) assessed as dissociation constant
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.88, ALogP 2.09, HBA 5, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): COCCCOc1cc(CN(C(=O)[C@@H]2CCNC2)C2CC2)ccc1OC
InChIKey: YXMKCWJEXYMJQU-MRXNPFEDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using sheep recombinant angiotensinogen substrate incubated for 1 hr by EIA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 362.47, ALogP 2.21, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5cccc(C(F)(F)F)c5)CC4)C3)c2cc1OC
InChIKey: GCFBAQLBLLIFNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.55, ALogP 4.31, HBA 7, HBD 0, PSA 53.96, QED 0.5
Compound (SMILES): CCCCN(C)[C@@H](Cc1c[nH]c2ccccc12)CN(C)CCC1CCCCCC1
InChIKey: JNHBUJVXUSKTKS-DEOSSOPVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.65, ALogP 6.1, HBA 2, HBD 1, PSA 22.27, QED 0.46
Compound (SMILES): O=C(C1CCOCC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1
InChIKey: VOXSAHXZYHFEFQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 543.67, ALogP 5.93, HBA 8, HBD 0, PSA 107.38, QED 0.34
Compound (SMILES): N#Cc1cc(-c2ncc3c(=O)[nH][nH]c3n2)ccc1OCc1ccc(F)cc1
InChIKey: UABMZLIEFNCTHU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 361.34, ALogP 2.9, HBA 5, HBD 2, PSA 107.45, QED 0.58
Compound (SMILES): Cc1ccc2nc3c(c(NCCN4CCOCC4)c2c1)CCCC3
InChIKey: JHKMYOWNYNDGJT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 ) (unknown origin) self aggregation measured after 3 hrs by ThT fluorescence assay
Measurement: IC50 = 15040 nM (pChEMBL 4.820000171661377)
Descriptors: MW 325.46, ALogP 3.17, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)nn2)cc1
InChIKey: JHSGRRNCQDDQBC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.5, ALogP 1.77, HBA 9, HBD 2, PSA 132.64, QED 0.42
Compound (SMILES): Cc1ccc([C@@H]2NC(=O)[C@H](c3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)CCCCNC(=O)C[C@@H](C(N)=O)NC2=O)cc1
InChIKey: VYNGGDWBEYATES-LNAXGRFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOP expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 7.76 nM (pChEMBL 8.109999656677246)
Descriptors: MW 713.84, ALogP 1.05, HBA 8, HBD 8, PSA 234.84, QED 0.18
Compound (SMILES): Cc1nnc(SC(=O)c2cccc3cc[nH]c23)s1
InChIKey: JIHLPCBXKMIEDG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 275.36, ALogP 3.26, HBA 5, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)c(OC)c1
InChIKey: HUCGCFVNPZYGSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 5322 nM (pChEMBL 5.269999980926514)
Descriptors: MW 463.52, ALogP 3.82, HBA 6, HBD 2, PSA 120.61, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCOc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: NSNUEFGGCSNMHU-XWINOZFQSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 720.87, ALogP 5.21, HBA 8, HBD 5, PSA 165, QED 0.07
Compound (SMILES): C[C@H]1CCN(c2ncnc3[nH]ncc23)C[C@@H]1NC(=O)[C@H](Nc1cc(F)cc(Cl)c1)C1CC1
InChIKey: MWENGIVYZOIJBC-YXKWSERDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.94, ALogP 3.37, HBA 6, HBD 3, PSA 98.83, QED 0.52
Compound (SMILES): O=C(C1CC1)N1CCC(COc2ccc(-c3ccn[nH]3)nc2)CC1
InChIKey: HNIIYJYUNDTORU-UHFFFAOYSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 326.4, ALogP 2.5, HBA 4, HBD 1, PSA 71.11, QED 0.92
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCCCCCC(=O)NCCOCCOCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: SVQXMCYXRJTVBT-FISPUHNDSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of GLP-1 receptor (unknown origin) expressed in CHO-K1 cells assessed as increase in cAMP accumulation by time-resolved fluorescence resonance energy transfer immunoassay
Measurement: EC50 = 135.4 pmol/L (pChEMBL 9.868000030517578)
Descriptors: MW 4499.19
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCN(C(=O)[C@H](CNC4C5COCC54)c4ccc(Cl)cc4)[C@@H]4C[C@@H]43)c21
InChIKey: CMAWINZBRBLNOW-GKTDGSLASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes at 0.01 to 30 uM using dextromethorphan as substrate in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.04, ALogP 2.38, HBA 7, HBD 2, PSA 99.69, QED 0.6
Compound (SMILES): Cc1ccncc1-c1ccc2nnc(NC(=O)C3CC3)cc2c1
InChIKey: KPEBGDVLSIQPRN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (1 to 346 residues) (unknown origin) assessed as inhibition constant by Lanthascreen binding assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 304.35, ALogP 3.35, HBA 4, HBD 1, PSA 67.77, QED 0.81
Compound (SMILES): CC(=O)NC(CCCCN)C(=O)NCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
InChIKey: HRGYNFNFYVAQPD-SDCUFHLNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin)
Measurement: Kd = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2094.49
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cc(C)ncc3C)C2=O)cc(OC)c1
InChIKey: YANGZQLKLWLJSK-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 511.63, ALogP 4.25, HBA 7, HBD 1, PSA 85.37, QED 0.4
Compound (SMILES): Cc1ccccc1[C@@H]1NC(=O)[C@H](c2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CCCCNC(=O)C[C@@H](C(N)=O)NC1=O
InChIKey: RTCYLNIYOGDBRA-LNAXGRFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOP expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 713.84, ALogP 1.05, HBA 8, HBD 8, PSA 234.84, QED 0.18
Compound (SMILES): O=C1C(Br)=C(Oc2ccc3ccccc3c2)C(=O)c2ccccc21
InChIKey: YEPKKQPYUTYBTB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR assessed as inhibition constant in presence of NADPH
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.21, ALogP 4.9, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1cccc(F)c1C(F)(F)F)=C2c1ccc(CC2CN(CCC(F)F)C2)cc1
InChIKey: CNFKSAXHKWQPSA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor alpha degradation in human MCF7 cells incubated for 4 hrs by Alexa-488 dye based in-cell western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 573.58, ALogP 7.97, HBA 2, HBD 1, PSA 40.54, QED 0.28
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: MZKGDLHNPNNYSM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 649.2 nM (pChEMBL 6.190000057220459)
Descriptors: MW 674.08, ALogP 7.11, HBA 9, HBD 0, PSA 102.41, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccoc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: QPUDRGNWMZOUFJ-LEAZDLGRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 476.57, ALogP 1.16, HBA 6, HBD 4, PSA 146.61, QED 0.33
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: FEVWTWDSRCPEIL-CIEYIMOZSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 2602 nM (pChEMBL 5.579999923706055)
Descriptors: MW 378.39, ALogP 3.15, HBA 6, HBD 1, PSA 106.72, QED 0.65
Compound (SMILES): CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CC(C)C)c(=O)n4CC)nc21
InChIKey: DZDHODRLZCEKNU-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 534.67, ALogP 2.24, HBA 12, HBD 2, PSA 145.36, QED 0.31
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2ccccn12
InChIKey: NAYDGZDOLSSMTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human full length D2L receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 448.4, ALogP 4.19, HBA 6, HBD 0, PSA 45.78, QED 0.49
Compound (SMILES): O[C@@H]1[C@@H](O)CN[C@H]1c1ccccc1
InChIKey: ZYKVHGYTSPUHNA-LPEHRKFASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 179.22, ALogP 0.05, HBA 3, HBD 3, PSA 52.49, QED 0.57