lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: ARFBEIAQWKBNSQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 865.39, ALogP 5.49, HBA 13, HBD 5, PSA 207.3, QED 0.07
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(c4ccccn4)CC3)nc12
InChIKey: HKQICQOKDDYTSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 17230 nM (pChEMBL 4.760000228881836)
Descriptors: MW 381.51, ALogP 3.15, HBA 6, HBD 1, PSA 61.36, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCCNc2cccc3ccccc23)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1[N+](=O)[O-]
InChIKey: ZPOPXZDOQKBMBS-QWOIFIOOSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 678.73, ALogP 2.68, HBA 14, HBD 4, PSA 221.09, QED 0.08
Compound (SMILES): NC(=O)c1c(N)c(C(=O)c2ccccc2)n2ccccc12
InChIKey: QYWVOXRBNSLZKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknG (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI73
Assay: Binding affinity to full length Mycobacterium tuberculosis protein kinase G expressed in Escherichia coli BL21 assessed as dissociation constant at 21 degreeC by fluorescence spectroscopy based
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 279.3, ALogP 1.85, HBA 4, HBD 2, PSA 90.59, QED 0.72
Compound (SMILES): COc1ccc2sc(C(=O)NC(=O)c3ccccc3OC(F)(F)F)cc2c1
InChIKey: OUDGWPLGHSSYDP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged Clk1 (129 to 484 residues) expressed in Escherichia coli expression system using GRSRSRSRSRSRSRS peptide as substrate incubated for 15 mins in presence of ATP by phosphoimager analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 395.36, ALogP 4.38, HBA 5, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1
InChIKey: UIDGXWIZPIIJMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 523.66, ALogP 4.9, HBA 6, HBD 1, PSA 68.78, QED 0.39
Compound (SMILES): COc1cc2ccc(N)nc2cc1OCCCN1CCCC1
InChIKey: CHUIQUQYVCFQBQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 301.39, ALogP 2.69, HBA 5, HBD 1, PSA 60.61, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3ccc(Cl)cc32)cc1N1CCNCC1
InChIKey: XACBCOMHVYXIRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incubated for 120 mins by scintillation counter method
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 419.93, ALogP 3.26, HBA 6, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): COc1ncc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIKey: VJQRLQCIEBGLPR-DZUOILHNSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of homozygous CFTR F508del mutant in human HBE cells by trans-epithelial current clamp assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 547.74, ALogP 6.1, HBA 5, HBD 2, PSA 91.76, QED 0.42
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(-c4ccc(Cl)c(C(F)(F)F)c4)c2)CCC(C)(C)C3)c1
InChIKey: QWKVNLKVBNRPIG-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 864.41, ALogP 8.11, HBA 9, HBD 2, PSA 158.98, QED 0.11
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey: IKEQMDLYPNVQGH-WGQQHEPDSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Agonist activity at human P2X1R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 715.4, ALogP 2.1, HBA 16, HBD 5, PSA 291.27, QED 0.1
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(F)c2)ccn1
InChIKey: KSQKMAYGHCGBRP-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 375.44, ALogP 4.21, HBA 5, HBD 2, PSA 86.47, QED 0.76
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: HVSBNNNQURJPMU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 546.61, ALogP 4.62, HBA 9, HBD 3, PSA 141.87, QED 0.15
Compound (SMILES): Nc1cccc2sn(CC(=O)Nc3ccccc3)c(=O)c12
InChIKey: ISRJNUVURXPOJZ-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 = 1767 nM (pChEMBL 5.75)
Descriptors: MW 299.36, ALogP 2.28, HBA 5, HBD 2, PSA 77.12, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(CN2CCN(C(=O)c3ccc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)nc3)CC2)cc1
InChIKey: KHOSKVAZJAHNTK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 549.6, ALogP 6.07, HBA 6, HBD 0, PSA 75.36, QED 0.3
Compound (SMILES): COc1cc(CCNCc2ccccc2OC)c(OCC[18F])cc1Br
InChIKey: QCZWMEKPKDNGAF-GJQNQZCXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5-HT2A transfected in human tsA201 cells assessed as inhibition constant incubated for 2 hrs by scintillation counter analysis
Measurement: Ki < 1.2 nM (pChEMBL 8.920999526977539)
Descriptors: MW 412.3, ALogP 4.15, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H]1OC(=O)C[C@]12O
InChIKey: NLUGVTJBNRSIKH-UQZPWQSVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Modulation of ER-alpha (unknown origin)
Measurement: EC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 328.41, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccc(-c4ccccc4)c3)cc2N)cc1
InChIKey: OHVOENYWQLMIOM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using fluorophore-tagged Bz-nKRR-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins by microplate reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.49, ALogP 3.6, HBA 8, HBD 1, PSA 113.51, QED 0.45
Compound (SMILES): CC(C)Sc1ncc2cc3cnccc3c(N)c2n1
InChIKey: RMABLVJCCGQAJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 270.36, ALogP 3.26, HBA 5, HBD 1, PSA 64.69, QED 0.33
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(N[C@H]4CCCc5cc(C#N)ccc54)cc23)ccn1
InChIKey: DPNPYGJVEWBPON-QFIPXVFZSA-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) by LRRKtide Adapta assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.47, ALogP 5.29, HBA 4, HBD 2, PSA 77.39, QED 0.51
Compound (SMILES): CCn1nc(C(=O)N[C@H]2COc3ccccc3N(C)C2=S)nc1Cc1ccccc1
InChIKey: KTNIYOQTNDEGSF-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system incubated for 1 hr under shaking condition by Kinomescan method
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.53, ALogP 2.84, HBA 6, HBD 1, PSA 72.28, QED 0.64
Compound (SMILES): Cc1ccc(Cn2cc(CCC(=O)Nc3ccc(N4CCC(Nc5nnc(NC(=O)Cc6ccccn6)s5)CC4)nn3)nn2)cc1
InChIKey: YWVANYXZMJEBHW-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 20.04 nM (pChEMBL 7.699999809265137)
Descriptors: MW 638.76, ALogP 3.5, HBA 13, HBD 3, PSA 168.63, QED 0.18
Compound (SMILES): CCN(C(=O)[C@@H]1COCCN1c1nc(C)cc(C(F)(F)F)c1C#N)c1cccc(C)c1
InChIKey: JMGDQFOMHMCGNZ-IBGZPJMESA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 432.45, ALogP 3.85, HBA 5, HBD 0, PSA 69.46, QED 0.73
Compound (SMILES): C[C@H]1COC(=O)N1c1nc(-c2cnc(N)nc2C(F)(F)F)cc(N2CCOCC2)n1
InChIKey: OCRVUMRJWROVQZ-VIFPVBQESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2878 nM (pChEMBL 5.539999961853027)
Descriptors: MW 425.37, ALogP 1.72, HBA 9, HBD 1, PSA 119.59, QED 0.78
Compound (SMILES): Cc1ccc(C)c(-n2nc(-c3ccccc3)c(/N=N/c3ccc(Br)cc3)c2-c2ccccc2)c1
InChIKey: YQMCNHPLMJLGGZ-QNEJGDQOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by esterase activity assay
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 507.44, ALogP 9, HBA 4, HBD 0, PSA 42.54, QED 0.22
Compound (SMILES): CC1CN(CCOC(=O)c2ccc(N)cc2)CC(C)O1
InChIKey: NUWQUNGNRRPJEQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.35, ALogP 1.53, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3cc(Cl)ccc3n2)cc1OC
InChIKey: JGGOSDKWAUIMRS-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 = 797.5 nM (pChEMBL 6.099999904632568)
Descriptors: MW 497.96, ALogP 4.47, HBA 6, HBD 2, PSA 120.61, QED 0.41
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C(C)C)nc3ccccc32)cc1
InChIKey: VOYHEHMHTGTXDI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 547.72, ALogP 7.04, HBA 6, HBD 1, PSA 90.29, QED 0.2
Compound (SMILES): Cc1cc(-c2cc(C(F)(F)F)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: YXRJMGXKRWHQME-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 367.42, ALogP 4.61, HBA 4, HBD 1, PSA 61.03, QED 0.81
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)Nc3cccc(F)c3)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: AESRBFZORGALSH-PLEJFHHTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 28760 nM (pChEMBL 4.539999961853027)
Descriptors: MW 677.63, ALogP 2.23, HBA 14, HBD 1, PSA 188.29, QED 0.2
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2CCCCC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: NCPIMEOPSFOWKB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 434.5, ALogP 4.21, HBA 7, HBD 2, PSA 111.03, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: WSXFPNVKXNASKV-ICSRJNTNSA-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 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 446.74
Compound (SMILES): COc1ccc(OCC(=O)NCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: GKWIIBXDVVYQCP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 368.48, ALogP 3.1, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): O=C(NC1CCN(C(=O)C2CC2)CC1)NC12CC3CC(F)(CC(C1)c1ccccc13)C2
InChIKey: BNFYTHLRVDDRAT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 425.55, ALogP 3.99, HBA 2, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): CNC(=O)c1cccc(-c2ccc([C@H]3C[C@@H]3N(C)CCN(C)C(=O)Oc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)cc2)c1
InChIKey: UAIIDYPWKIJECP-RGULYWFUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 733.91, ALogP 7.16, HBA 7, HBD 3, PSA 129.31, QED 0.07
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCN=C=S)CCC3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: UJVQPXXEXGMIMN-GUDVDZBRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 415.6, ALogP 5.5, HBA 5, HBD 2, PSA 62.05, QED 0.37
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CC4)nc23)cc1Cl
InChIKey: LWBPAPLFTKSEHF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulator activity in human wild type A3AR receptor stably expressed in human HEK293 cell membrane assessed as inhibition of radioligand [125I]-ABOPX orthosteric binding incubated for 18 hrs in presence of PSB603 by equilibrium radioligand binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.26, ALogP 6.04, HBA 3, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): O=C(CCCCl)Nc1ccc2ncnc(Nc3ccc4[nH]ccc4c3)c2c1
InChIKey: SUPHEZJBHOETQP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 379.85, ALogP 4.81, HBA 4, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)NC4COC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OBSOMKJTNWRJBO-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 446.51, ALogP 2.17, HBA 7, HBD 2, PSA 114.85, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: AUTDHWCISXZICV-LFBFJMOVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 577.12, ALogP 3.26, HBA 6, HBD 4, PSA 142.7, QED 0.27
Compound (SMILES): Fc1ccccc1-c1nnn2c1CO[C@@H]1CN(Cc3cccnc3)C[C@H]12
InChIKey: HYSGNQCRZJJWHT-SJLPKXTDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 351.39, ALogP 2.43, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): CN1C(=O)[C@@H]2CN(C(=O)CCOC[C@@H]3CCN3c3cn[nH]c(=O)c3C(F)(F)F)CCN2c2ncc(C(F)(F)F)cc21
InChIKey: YVWDPJRUFYUWBA-YOEHRIQHSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) by HTRF assay
Measurement: IC50 = 0.6114 nM (pChEMBL 9.210000038146973)
Descriptors: MW 589.5, ALogP 1.88, HBA 8, HBD 1, PSA 114.97, QED 0.4
Compound (SMILES): CCC1NCCc2c1[nH]c1ccc(F)cc21.Cl
InChIKey: MAJNKVNATLBRKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 218.27, ALogP 2.9, HBA 1, HBD 2, PSA 27.82, QED 0.76
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1
InChIKey: RCSLEKLNDJJJLF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 360.44, ALogP 3.24, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): Oc1ccc(CCNc2ncnc3[nH]ccc23)cc1
InChIKey: RWXJWYVCXZGEIO-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 254.29, ALogP 2.32, HBA 4, HBD 3, PSA 73.83, QED 0.67
Compound (SMILES): C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN5CCCOCC5)c4)c4ccccc43)cn12
InChIKey: WWLBQGNLVYAWJW-VEYDHLCMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 735.94, ALogP 6.29, HBA 12, HBD 2, PSA 131.9, QED 0.18
Compound (SMILES): C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(C3CC3)c2C1=O)C(F)(F)F
InChIKey: WSJCNPACYZHXMD-BUXKBTBVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 528.54, ALogP 3.26, HBA 7, HBD 3, PSA 125.85, QED 0.43
Compound (SMILES): O=C(Nc1ccn(-c2ccnc(C(F)(F)F)c2)n1)C1(c2ccccc2F)CC1
InChIKey: JRTNIOYDSUJHJL-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.34, ALogP 4.1, HBA 4, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): CCCCCNC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIKey: ZUNMBCXPZDPUJT-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at holding potential of -80 mV by whole cell patch clamp method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 394.36, ALogP 5.09, HBA 3, HBD 2, PSA 45.15, QED 0.51
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(NCC3CCOCC3)cc2)c1OC
InChIKey: CMCCQSJMQZTKNW-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 573.65, ALogP 4.03, HBA 9, HBD 5, PSA 155.6, QED 0.23
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1CC2
InChIKey: ATRNVMWUTDSCIE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed as induction of coactivator SRC-1 peptide recruitment measured by TR-FRET assay
Measurement: EC50 = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 523.37, ALogP 7.09, HBA 6, HBD 1, PSA 94.68, QED 0.29
Compound (SMILES): COc1c2c(cc3c1C(CC(=O)c1ccccn1)[N+](C)(C)CC3)OCO2.[I-]
InChIKey: VXNNIRQUVOWRGO-UHFFFAOYSA-M
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotinylated PLHSpT peptide binding to n-terminal GST-tagged full length human PLK1 PBD preincubated with compound for 30 mins followed by peptide addition and measured after 1 hrs by time-resolved fluorescence energy transfer assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 355.41, ALogP 2.77, HBA 5, HBD 0, PSA 57.65, QED 0.62
Compound (SMILES): Cc1ccccc1Cn1cc(COc2ccc(F)cc2C=O)nn1
InChIKey: SDOPRWRPEWHZLT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.34, ALogP 3.17, HBA 5, HBD 0, PSA 57.01, QED 0.65
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(-c2ccccc2)cc1
InChIKey: ORSGWXOUQFWSGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 419.32, ALogP 5.81, HBA 2, HBD 0, PSA 32.67, QED 0.53
Compound (SMILES): C[n+]1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc21.[I-]
InChIKey: NOMSDKQTHSEFJL-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils
Measurement: Kd = 14580 nM (pChEMBL 4.840000152587891)
Descriptors: MW 413.54, ALogP 7.3, HBA 1, HBD 0, PSA 7.12, QED 0.27
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C5CCCC5)CC4)cc3n2)c(OCCCN2CCCC2)c1
InChIKey: LKVJDKFXIKYIFN-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 503.69, ALogP 4.94, HBA 7, HBD 0, PSA 45.48, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Oc3ccc(N)nc3)cc2)c1
InChIKey: QKDVXBDWRFZQHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 145.2 nM (pChEMBL 6.840000152587891)
Descriptors: MW 334.38, ALogP 4.41, HBA 4, HBD 3, PSA 89.27, QED 0.66
Compound (SMILES): CC(=O)NC(C)(C)c1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: FJMWNOKUJAUZEI-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 3.07, HBA 4, HBD 3, PSA 96.69, QED 0.66
Compound (SMILES): C/C(=C\c1ccc2ccccc2c1Br)C(=O)Nc1ccc(F)cc1C(=O)O
InChIKey: ADDNZUVQHYASSI-ZRDIBKRKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotate as substrate and UQ0 as co-substrate by DCIP dye based analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 428.26, ALogP 5.48, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): CCN(CCCCCCCCn1nc(-c2cc(N(C)C)ccc2O)ccc1=O)Cc1ccccc1N(C)C
InChIKey: DHASXVAJNFBHEH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 519.73, ALogP 5.61, HBA 7, HBD 1, PSA 64.84, QED 0.26
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(C2CC2)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: JMRINSCLOIBZBD-DFBJGRDBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 444.58, ALogP 5, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO
InChIKey: MCDGNYQOWDNEJL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 575.61, ALogP 6.75, HBA 7, HBD 2, PSA 94.06, QED 0.21
Compound (SMILES): N#C/C(=C\c1cccc(-c2ncnc3[nH]ccc23)c1)C(N)=O
InChIKey: PBACTZXZNFJQGT-KPKJPENVSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 289.3, ALogP 2.02, HBA 4, HBD 2, PSA 108.45, QED 0.57
Compound (SMILES): CCC(CC)CN1CC2CN(C(=O)Nc3cc(Oc4ccc(F)cc4)cc(Oc4ccc(C(=O)NC)cc4)c3)CC2C1
InChIKey: GZUSIGZWTAFFOB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 574.7, ALogP 6.6, HBA 5, HBD 2, PSA 83.14, QED 0.29
Compound (SMILES): CNC(=O)CN1CCC(c2cc3c(-c4ccc(=O)n(C(C)C)c4)ccnc3[nH]2)CC1
InChIKey: GZXWMFLENSULBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.52, ALogP 2.9, HBA 5, HBD 2, PSA 83.02, QED 0.68
Compound (SMILES): COc1ccc2nc(-c3ccc(Cl)cc3Cl)cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: WEIRCDKFVPMUIK-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 = 895.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 502.38, ALogP 5.12, HBA 5, HBD 2, PSA 111.38, QED 0.39
Compound (SMILES): COc1ccc(Cn2cc(CCC(=O)Nc3ccc(N4CCC(Nc5nnc(NC(=O)Cc6ccccn6)s5)CC4)nn3)nn2)cc1
InChIKey: PLNDLCQRFUHEAA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 24.86 nM (pChEMBL 7.599999904632568)
Descriptors: MW 654.76, ALogP 3.2, HBA 14, HBD 3, PSA 177.86, QED 0.17
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3n2)c(OCCCN2CCOCC2)c1
InChIKey: DZVNETVIQMOJHU-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 551.69, ALogP 4.17, HBA 9, HBD 0, PSA 81.01, QED 0.39
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cncc(-c2ccc(C(=O)N3CCNCC3)cc2)c1
InChIKey: YQMUQQNGCPPQFR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 454.45, ALogP 4.07, HBA 4, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): NC(=O)c1cc[n+](CCC[n+]2ccc(/C=N/O)c(F)c2)cc1.[Br-].[Br-]
InChIKey: JFYMJQHGDTZNBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of OP compound induced inhibition of recombinant human AChE using ATCh as substrate by Ellman's method
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 304.33, ALogP 0.4, HBA 3, HBD 2, PSA 83.44, QED 0.35
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(Cl)c1F
InChIKey: YUQVECXMJHKKDM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 495.94, ALogP 3.41, HBA 7, HBD 1, PSA 91.04, QED 0.38
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: CLCAXIWRKMYGKL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 552.7, ALogP 6.4, HBA 7, HBD 2, PSA 85.37, QED 0.2
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: ZFIBVHZJASLGSX-VEYUFSJPSA-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 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 592.75, ALogP 0.42, HBA 6, HBD 7, PSA 209.52, QED 0.09
Compound (SMILES): CCCCc1sc(C2CCN(CCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: WLGCBMGNOBTBFC-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 595.21, ALogP 9.37, HBA 5, HBD 1, PSA 64.94, QED 0.17
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIKey: ZECGOWQXESMVBI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 102.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 400.49, ALogP 3.56, HBA 7, HBD 4, PSA 93.79, QED 0.41
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](C(F)(F)F)CC2)cc1Cl
InChIKey: PGFYZHUREBLNPQ-MEMLXQNLSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 bromodomain (unknown origin) incubated for 20 mins by AlphaLISA method
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 532.01, ALogP 8.05, HBA 5, HBD 0, PSA 53.08, QED 0.25
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1CCCc1ccccc1
InChIKey: JNDSRVYUVOVZSS-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 375.52, ALogP 4.13, HBA 3, HBD 2, PSA 60.05, QED 0.62
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: UFVHIVWQXOUUIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 418.37, ALogP 4.48, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): CCc1ccc2c3c(c(=O)n(CC)c2n1)[C@@H](C=C(C)C)C[C@@](C)(CCO)O3
InChIKey: FRBYOQZQHATINN-OYHNWAKOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 370.49, ALogP 3.95, HBA 5, HBD 1, PSA 64.35, QED 0.81
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc3cccnc3n(CCOCCF)c2=O)CC1
InChIKey: IPXXJAKLXHNWIT-KOMQPUFPSA-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 375.44, ALogP 2.69, HBA 5, HBD 1, PSA 73.22, QED 0.76
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc3c2n1[C@H]1CC[C@H](O)CC1
InChIKey: ZKAYFAFUDUCUJH-WKILWMFISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 442.35, ALogP 6.05, HBA 5, HBD 2, PSA 71.17, QED 0.4
Compound (SMILES): NC(=O)Nc1ccc(-c2c[nH]c3cc(F)ccc23)cc1
InChIKey: VMCVPGBEQXZGBX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 269.28, ALogP 3.46, HBA 1, HBD 3, PSA 70.91, QED 0.65
Compound (SMILES): O=C(CNCc1cc2ccccc2[nH]1)N[C@H]1CC[C@@H](c2nc3ccccc3[nH]2)CC1
InChIKey: HLHNFJNSQZZUNW-MAEOIBBWSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Inhibition of GID4 (124 to 289) (unknown origin) expressed in Escherichia coli BL21(DE3) using PGLWKS-FITC peptide by competitive-fluorescence polarization binding assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 401.51, ALogP 3.98, HBA 3, HBD 4, PSA 85.6, QED 0.39
Compound (SMILES): O=C(CNC1CC1c1cc(F)cc(F)c1OCc1cccnc1F)N1CCC(N2CC3CCC(C2)N3)CC1
InChIKey: MAGXARAYNFDGCT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as demethylase activity of LSD1 using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 529.61, ALogP 2.95, HBA 6, HBD 2, PSA 69.73, QED 0.51
Compound (SMILES): CCCC[C@@H](CC)CNC(=O)c1ccc(N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: CFGZHFHJGRRASB-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of GST-tagged recombinant full-length human HPK1 expressed in baculovirus expression system using kinase substrate preincubated for 10 mins measured after 2 hrs in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 14270 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.5, ALogP 4.4, HBA 4, HBD 3, PSA 82.59, QED 0.55
Compound (SMILES): CC(C)N(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: SJWJGLIJTRUXIZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant HDAC3 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.38, ALogP 2.96, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): O=P(O)(O)c1nc2cc(Cl)c(Cl)cc2nc1P(=O)(O)O
InChIKey: BHYCREODMJPRFJ-UHFFFAOYSA-N
Target: Collagenase ColQ1 (SINGLE PROTEIN), Bacillus cereus
UniProt: B9J3S4
Assay: Inhibition of Bacillus cereus collagenase unit of N-terminal His6-tagged ColQ1 expressed in Escherichia coli NiCo21(DE3) cells incubated for 144 seconds by FRET based assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 359, ALogP 0.54, HBA 4, HBD 4, PSA 140.84, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCc1ccccc1)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: HHIMYGNCUXLNRB-ZDCRTTOTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of 6-His tagged-G4SG4 fused DENV2 NS2B (1394 to 1440 residues) -NS3 (1476 to 1660 residue) expressed in Escherichia coli BL21 (DE3) using Bz-Nle-K-RR-AMC substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 712.81, ALogP 4.01, HBA 7, HBD 6, PSA 177.67, QED 0.1
Compound (SMILES): Cc1cc(NC(C)c2ccc(F)cc2)n2ncc(-c3ccccn3)c2n1
InChIKey: KDLJLCJWRSXODQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 347.4, ALogP 4.41, HBA 5, HBD 1, PSA 55.11, QED 0.59
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])C(=O)Cc2ccsc2)cc1
InChIKey: PSCBXAMNXDCGEP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 532.04, ALogP 4.04, HBA 6, HBD 1, PSA 109.62, QED 0.23
Compound (SMILES): CCc1nc([C@H](N)CC(C)C)nc2ccc(-c3cnco3)cc12
InChIKey: JYMYPMVQKKTROD-CQSZACIVSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 310.4, ALogP 3.89, HBA 5, HBD 1, PSA 77.83, QED 0.77
Compound (SMILES): Cc1cc(=O)c(CNC(=O)c2cc(Cl)cc(O[C@H]3CC[C@H](N(C)C)CC3)c2C)c(C)[nH]1
InChIKey: JICRWEWBJPMGQL-WGSAOQKQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.99, ALogP 4.14, HBA 4, HBD 2, PSA 74.43, QED 0.7
Compound (SMILES): O=C(NO)c1ccc(/C=C/C(=O)N2CCC(N3C(=O)[C@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1
InChIKey: DHMHACPDEGBJGG-IFNJAHOJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 cells using ZMAL (Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence plate reader analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 495.58, ALogP 4.18, HBA 4, HBD 2, PSA 89.95, QED 0.23
Compound (SMILES): Cl.Oc1ccc(Br)cc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: VSLIKMFSUZUUDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 361.21, ALogP 4.01, HBA 2, HBD 3, PSA 48.05, QED 0.61
Compound (SMILES): C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C
InChIKey: SPUJYBVQBRVTFJ-LIIDCPKUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 565.67, ALogP 2.51, HBA 4, HBD 4, PSA 123.4, QED 0.29
Compound (SMILES): FC(F)(F)c1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: UEGBJJMDFDQDAV-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.5, ALogP 5.32, HBA 4, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(CCCN3CCOCC3)c3ccccc32)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: LTHNPWRWHKXUMA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 1357 nM (pChEMBL 5.869999885559082)
Descriptors: MW 574.73, ALogP 6.19, HBA 5, HBD 1, PSA 65.12, QED 0.27
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CC2CCC(C1)N2c1ncnc2c1[C@H](C)CC(=O)N2)c1ccc(Cl)cc1
InChIKey: SNLWDLYTQZSZKP-XZSMBWTPSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 497.04, ALogP 3.54, HBA 6, HBD 2, PSA 90.46, QED 0.64
Compound (SMILES): N=C(N)NCCCCC(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(F)nc2)CC12CCCCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQLYVAKBEITRBM-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: CD4 mimetic activity at gp120 in HIV-1 KP-5mvcR infected in human TZM-bl cells assessed as inhibition of viral entry by measuring reduction in RLU by single round assay
Measurement: IC50 >= 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 518.64, ALogP 1.21, HBA 6, HBD 6, PSA 165.33, QED 0.09