lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: YTMCECKXTQOAEA-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 499.61, ALogP 4.85, HBA 5, HBD 1, PSA 68.23, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: TUHRBBXHPLITAF-ZRBLBEILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced contractions
Measurement: IC50 = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 569.66, ALogP -0.44, HBA 7, HBD 9, PSA 232.75, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1-c1ccsc1)C(=O)NCC(N)=O
InChIKey: LNSIZMKHCJCLED-VJGNERBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced contractions
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 650.81, ALogP 0.68, HBA 8, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCCC21CCCC1
InChIKey: SHVZIYWVYKHZTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.41, ALogP 2.62, HBA 5, HBD 2, PSA 84.22, QED 0.87
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: BYVNLFVVHPQJKJ-NSCUHMNNSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 401.49, ALogP 4.73, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): c1ccc(C2(c3ccccc3)COC[C@@H](CO[C@H]3CN4CCC3CC4)O2)cc1
InChIKey: HTYJHPPHBQRXGX-GOTSBHOMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human muscarinic M3 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1-c1ccsc1)C(=O)NCC(N)=O
InChIKey: KBQHEKQLAFATQQ-YWWLGCSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced contractions
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 565.7, ALogP 1.44, HBA 7, HBD 6, PSA 176.64, QED 0.19
Compound (SMILES): COc1ccc(-c2c[nH]c3ccc(-c4cncc(NCCN(C)C)n4)cc23)cc1
InChIKey: XHQCKTYOEPETON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.49, ALogP 4.27, HBA 5, HBD 2, PSA 66.07, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: UNXBSODPRVRIBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 598.71, ALogP 3.93, HBA 11, HBD 2, PSA 126.62, QED 0.28
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2)cc1
InChIKey: SNPCNWBLUGENHG-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.91, ALogP 4.19, HBA 4, HBD 1, PSA 75.87, QED 0.65
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)c2)cc1
InChIKey: GKQVMMKXPPAKMY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 418.47, ALogP 4.74, HBA 3, HBD 1, PSA 72.63, QED 0.65
Compound (SMILES): CC[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C)CC2)c1)C(F)(F)F
InChIKey: FPEPDZZKOGUYFO-SSPYTLHUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 605.72, ALogP 6.65, HBA 5, HBD 3, PSA 108.39, QED 0.28
Compound (SMILES): Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C(N)=O)c(C(C)C)c3)ccnc2[nH]1
InChIKey: VUTLUBADCGINEP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 468.6, ALogP 5.26, HBA 4, HBD 2, PSA 84.24, QED 0.4
Compound (SMILES): N#Cc1ccc(O[C@@H]2[C@@H]3[C@H](C[C@H]2N2CCC[C@@H](N)C2)[C@@H]2CC(=O)[C@H]3C2)cc1
InChIKey: IRQSLZMCJNUIOZ-ILJMKYQKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.48, ALogP 2.34, HBA 5, HBD 1, PSA 79.35, QED 0.89
Compound (SMILES): N#Cc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CCC[C@@H](N)C2)c(Cl)c1
InChIKey: RLKRLNQEXBPQGQ-OZOXKJRCSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as reduction in TRPC6-induced current by Whole-cell patch-clamp
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.88, ALogP 3.68, HBA 4, HBD 1, PSA 62.28, QED 0.9
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(C(F)(F)F)cn4CCN4CCCC4)CC3)c21
InChIKey: WABHLXQVOYVYTI-OAHLLOKOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of histidine-tagged human recombinant ROCK2 (11 to 552 residues) expressed in insect cells using RFARKGSLRQKNV substrate incubated for 60 mins measured at apparent ATP Km level by kinase ADP-FP assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.54, ALogP 3.62, HBA 7, HBD 1, PSA 79.18, QED 0.71
Compound (SMILES): COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cnc1-c1ccccc1
InChIKey: NZIIDCYRLVLIBY-RPBOFIJWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma by radioimmunoassay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 525.69, ALogP 2.91, HBA 7, HBD 1, PSA 88.93, QED 0.45
Compound (SMILES): NC(=O)c1ccc(-c2ccnc(Nc3cc(-c4ccccc4)ccc3F)n2)cc1
InChIKey: QSRGGIJDLZOXCH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.41, ALogP 4.79, HBA 4, HBD 2, PSA 80.9, QED 0.52
Compound (SMILES): COc1ccc2c(N[C@H](C)Cc3cc(C)[nH]n3)ncnc2c1OC
InChIKey: JTROLECZHRVLFM-SNVBAGLBSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of full length recombinant human PDE1C using 3',5'-[3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 327.39, ALogP 2.72, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): CCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21
InChIKey: JDKXGXZZOJRWPO-MOPGFXCFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of human serum albumin by ELISA
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 441.58, ALogP 1.99, HBA 6, HBD 1, PSA 79.7, QED 0.74
Compound (SMILES): CC(=O)Nc1ncc(-c2cc(Cl)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: QLABPIVJEQYEBQ-VIFPVBQESA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 375.88, ALogP 4.18, HBA 4, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(F)cc4)c3c2)n1
InChIKey: NLIRZAJMWQYPLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 375.45, ALogP 4.4, HBA 4, HBD 2, PSA 56.84, QED 0.52
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccccc3C)O2)cc1
InChIKey: XOTPLGMHVVZMNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 401.44, ALogP 2.06, HBA 6, HBD 1, PSA 105.14, QED 0.84
Compound (SMILES): C=Cc1ccccc1C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(N)=O
InChIKey: KMLNSQRMFQZLGN-VSDWSMLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced contractions
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 509.61, ALogP 0.36, HBA 6, HBD 6, PSA 176.64, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N(C)CCN(C)C)cc4OC)nc32)c1
InChIKey: JELNKXSFJXDCGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 572.67, ALogP 3.4, HBA 11, HBD 2, PSA 126.62, QED 0.26
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: PFLFNIHOSXRMGE-ISYHVGNFSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.51, ALogP 2.67, HBA 5, HBD 2, PSA 82.51, QED 0.86
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5nc6c(c(N)c5c4)CCCC6)CC3)c2c1
InChIKey: LKUAJBFIWYFDNP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 478.64, ALogP 5.19, HBA 5, HBD 2, PSA 84.97, QED 0.37
Compound (SMILES): NC1CCCN(c2cncc(-c3ccc4[nH]cc(-c5ccccc5F)c4c3)n2)C1
InChIKey: BGKFEQIYJGJHTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 387.46, ALogP 4.36, HBA 4, HBD 2, PSA 70.83, QED 0.55
Compound (SMILES): CC1(C)c2cccc(C(N)=O)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: WTZJBEDUYUCGGN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 using fluorescent-labeled peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.32, ALogP 2.85, HBA 4, HBD 1, PSA 72.11, QED 0.92
Compound (SMILES): Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C#N)cc3)ccnc2[nH]1
InChIKey: RKUFTGVQCIAMMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.51, ALogP 4.91, HBA 4, HBD 1, PSA 64.94, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C)CC2)c1
InChIKey: JNHPYHREURDHOD-JKIUYZKVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL17A production
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 508.73, ALogP 6.87, HBA 4, HBD 2, PSA 79.29, QED 0.43
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(C)cc3)O2)cc1
InChIKey: OCRVTXACNOYUJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 401.44, ALogP 2.06, HBA 6, HBD 1, PSA 105.14, QED 0.84
Compound (SMILES): COc1cc(-c2ccc3c(n2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
InChIKey: GLWSESBEVRFPJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP1 cells assessed as inhibition of MCP1-induced Akt phosphorylation at Ser-47 residue preincubated for 1 hr followed by MCP1 stimulation for 3 mins by FACS analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 419.36, ALogP 3.08, HBA 7, HBD 0, PSA 82.37, QED 0.63
Compound (SMILES): Nc1cccnc1N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: LYPFTOMNPDGATJ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human OCI-LY3 cells assessed a decrease in BCL10 cleavage after 24 hrs by ELISA
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 348.81, ALogP 3.31, HBA 4, HBD 2, PSA 71.25, QED 0.89
Compound (SMILES): Cc1ccc(-c2ccccc2)cc1Nc1nccc(-c2ccc(C(N)=O)cc2)n1
InChIKey: UTVHBHGNARQRMH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.45, ALogP 4.96, HBA 4, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: CJQGLLUJIVNREL-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 581.87, ALogP 8.71, HBA 4, HBD 3, PSA 79.46, QED 0.1
Compound (SMILES): Cc1nc2c(N)nc(NCc3ccccc3)nc2s1
InChIKey: LCFLUTLCEWLMIC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-ABMECA from human A3 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1912 nM (pChEMBL 5.71999979019165)
Descriptors: MW 271.35, ALogP 2.59, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(CCCc3ccccc3)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: ZGLKRNQYRQCDLQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 674.81, ALogP 4.98, HBA 11, HBD 2, PSA 126.62, QED 0.18
Compound (SMILES): CNC(=O)c1nc(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)cnc1N
InChIKey: ZXWFXYNECDHLJA-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 365.44, ALogP 2.15, HBA 5, HBD 2, PSA 101.21, QED 0.86
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4cccc(F)c4)CC3)c2)cc1
InChIKey: HEZVYNJVGLSNSY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 419.46, ALogP 3.68, HBA 4, HBD 1, PSA 75.87, QED 0.68
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: FTFRVHRVNAJZCB-FGZHOGPDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human muscarinic M3 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 393.48, ALogP 2.98, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: YXVPZXJPVYCMMG-HIXWXFOZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human glucagon receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 4138.62
Compound (SMILES): Cc1c(S(=O)(=O)NC(C)(C)C)ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c1OC(F)F
InChIKey: NSAOHDFDPAPARQ-IYARVYRRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 613.75, ALogP 5.51, HBA 7, HBD 3, PSA 134.69, QED 0.32
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nc6c(c(N)c45)CCCCC6)CC3)c2c1
InChIKey: YOZKDYTZTOXPRA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 492.67, ALogP 5.58, HBA 5, HBD 2, PSA 84.97, QED 0.27
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: HLQOIFRHFGXHDY-AZOCGYLKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1025.22
Compound (SMILES): FC(F)(F)c1ccc(-c2c[nH]c3ccc(-c4cncc(OC5CCNCC5)n4)cc23)cc1
InChIKey: YRKXZCVFINEWAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 438.45, ALogP 5.44, HBA 4, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccccc3[N+](=O)[O-])O2)cc1
InChIKey: MHPVZCRBXYMPDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.41, ALogP 1.66, HBA 8, HBD 1, PSA 148.28, QED 0.56
Compound (SMILES): CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1N1CCCCS1(=O)=O)c(O)c2=O
InChIKey: SPQKOMZYUIKCAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum and 10% human serum albumin
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.52, ALogP 1.21, HBA 8, HBD 2, PSA 130.83, QED 0.67
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(N)cc4)c3c2)n1
InChIKey: AHTFFUBCDIKLDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 372.48, ALogP 3.85, HBA 5, HBD 3, PSA 82.86, QED 0.45
Compound (SMILES): COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)ncn1-c1ccccc1
InChIKey: HMVGILOURREGCW-NOZRDPDXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma by radioimmunoassay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 525.69, ALogP 2.78, HBA 7, HBD 1, PSA 88.93, QED 0.45
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3ccccc3C#N)CC2)ccc2c(C)cc(=O)oc12
InChIKey: NWIRGQYCKXNQHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 459.55, ALogP 4.16, HBA 7, HBD 0, PSA 86.78, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1
InChIKey: PBUFMZMUQKRGQZ-HXUWFJFHSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 428.56, ALogP 3.14, HBA 4, HBD 4, PSA 125.14, QED 0.4
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CC(F)(F)C2)c2ccccc12)C(F)(F)F
InChIKey: HCTASJAOJYRGPC-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 605.65, ALogP 5.28, HBA 6, HBD 3, PSA 108.39, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: URFOXXOWTXCCIV-HIXWXFOZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human glucagon receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 4123.6
Compound (SMILES): COc1ccccc1CCNCC(O)COc1cccc2c(=O)c3ccccc3oc12.Cl
InChIKey: HACFRNKGCCKTCX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]-CGP-12177 from adrenergic beta1 receptor in Wistar rat cortex incubated for 60 mins by microbeta liquid scintillation counting analysis
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 419.48, ALogP 3.53, HBA 6, HBD 2, PSA 80.93, QED 0.32
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cc(C(=O)O)ccc4F)c3c2)n1
InChIKey: FSVMVFNAUYVDDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 419.46, ALogP 4.1, HBA 5, HBD 3, PSA 94.14, QED 0.42
Compound (SMILES): CN(C)CCCN(C)c1cncc(-c2ccc3[nH]cc(-c4ccc(C(F)(F)F)cc4)c3c2)n1
InChIKey: FRWQFENAPABQKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 453.51, ALogP 5.7, HBA 4, HBD 1, PSA 48.05, QED 0.39
Compound (SMILES): Cc1ccc(-c2c[nH]c3ccc(-c4cncc(NCCN(C)C)n4)cc23)cc1
InChIKey: NHWNYDXOYLBMJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 371.49, ALogP 4.57, HBA 4, HBD 2, PSA 56.84, QED 0.52
Compound (SMILES): CC(=O)Nc1c2c(nc3cccc(N4CCN(CCCCc5c[nH]c6ccc(C#N)cc56)CC4)c13)CCCC2
InChIKey: KZAZYFSRRHJPAS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 520.68, ALogP 5.57, HBA 5, HBD 2, PSA 88.05, QED 0.31
Compound (SMILES): CC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1
InChIKey: BAMWYPCZJUTPAE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 405.5, ALogP 2.63, HBA 5, HBD 1, PSA 75.43, QED 0.71
Compound (SMILES): COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nc2ccccc21
InChIKey: UGDFYGPIWKIVNH-MOPGFXCFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of human serum albumin by ELISA
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 416.57, ALogP 2.53, HBA 6, HBD 2, PSA 79.62, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: WBBLXLACEVDRFZ-HXUWFJFHSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human KLK5 using Boc-Val-Pro-Arg-MCA as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 538.05, ALogP 2.85, HBA 7, HBD 2, PSA 104.09, QED 0.43
Compound (SMILES): O=S(=O)(CC1CC1)c1nnc(-c2cc(F)c(-c3cnc(Oc4ccccc4C(F)(F)F)c(Cl)c3)cc2F)[nH]1
InChIKey: ARCUVPSLBZWKRK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]-6,6-fused heteroaryl-sulfonamide derivative from human Nav1.7 expressed in HEK293 cell membranes preincubated for 30 mins followed by radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 570.93, ALogP 6.46, HBA 6, HBD 1, PSA 97.83, QED 0.26
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccccc21
InChIKey: AEUZLDSGYXKDAO-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Assay for Inhibition of ALK Tyrosine Kinase Activity: The inhibition of ALK tyrosine kinase activity can be demonstrated using known methods. For example, in one method, compounds can be tested for their ability to inhibit kinase activity of baculovirus-expressed ALK using a modification of the ELISA protocol reported for trkA in Angeles, T. S. et al., Anal. Biochem. 1996, 236, 49-55, which is incorporated herein by reference. Phosphorylation of the substrate, phopholipase C-gamma (PLC-γ) generated as a fusion protein with glutathione-S-transferase (GST) as reported in rotin, D. et al., EMBO J. 1992, 11, 559-567, which is incorporated by reference, can be detected with europium-labeled anti-phosphotyrosine antibody and measured by time-resolved fluorescence (TRF). In this assay, 96-well plate is coated with 100 μL/well of 10 μg/mL substrate (phospholipase C-γ in tris-buffered saline (TBS). The assay mixture (total volume=100 μL/well) consisting of 20 nM HEPES (pH 7.2, 1 μMATP (Km level), 5 nM MnCl2, 0.1% BSA, 2.5% DMSO, and various concentrations of test compound is then added to the assay plate. The reaction is initiated by adding the enzyme (30 ng/mL ALK) and is allowed to proceed at 37 degrees C. for 15 minutes. Detection of the phosphorylated product can be performed by adding 100 μL/well of EuN1 labeled PT66 antibody (Perkim Elmer # AD0041). Incubation at 37° C. for one hour, followed by addition of 100 μL enhancement solution (for example Wallac #1244-10). The plate is gently agitated and after thirty minutes, the fluorescence of the resulting solution can be measured (for example using EnVision 2100 multilabel plate reader from Perkin Elmer).
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 388.43, ALogP 2.66, HBA 7, HBD 1, PSA 110.06, QED 0.63
Compound (SMILES): N#Cc1ccc(O[C@@H]2[C@@H]3CC(=O)[C@@H]3C[C@H]2N2CCC[C@@H](N)C2)cc1
InChIKey: ZHFFQIKHYAWUBX-OAIGWWADSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 1.71, HBA 5, HBD 1, PSA 79.35, QED 0.91
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCC[N+](C)(C)C)cc1.[I-]
InChIKey: DAZYYOOCMSQRCP-UHFFFAOYSA-M
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Mixed type inhibition of KDM5A (L88 to G353 residues) ARID/PHD1/2/3 deletion mutant (unknown origin) demethylation activity using H3(1-21)K4me3 peptide as substrate measured every 30 seconds over 25 mins by formaldehyde dehydrogenase coupled activity assay based Michaelis-Menten kinetic plot analysis
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 394.54, ALogP 5.48, HBA 3, HBD 0, PSA 39.44, QED 0.26
Compound (SMILES): N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: MUDCSDZFYFJVTN-OWOJBTEDSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.94, ALogP 4.59, HBA 3, HBD 2, PSA 69.24, QED 0.37
Compound (SMILES): Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: QMHBAHUWFWDGDO-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 467.66, ALogP 5.63, HBA 4, HBD 2, PSA 61.18, QED 0.36
Compound (SMILES): S=C(NCCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZKQUPMKECRYQAG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 530.89, ALogP 6.19, HBA 2, HBD 4, PSA 48.12, QED 0.19
Compound (SMILES): Nc1cccnc1N1CCC(C(=O)Nc2ccc(-n3nccn3)c(Cl)c2)CC1
InChIKey: DECWMEUVVFELTP-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human OCI-LY3 cells assessed a decrease in BCL10 cleavage after 24 hrs by ELISA
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 397.87, ALogP 2.75, HBA 7, HBD 2, PSA 101.96, QED 0.7
Compound (SMILES): CNC(=O)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC2(C)C
InChIKey: QOZUICSVLJMIDW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum and 10% human serum albumin
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.4, ALogP 0.64, HBA 7, HBD 3, PSA 122.55, QED 0.69
Compound (SMILES): Cc1cccc(-c2c[nH]c3ccc(-c4cncc(NCCN(C)C)n4)cc23)c1
InChIKey: JWYMKPOZFIRRBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 371.49, ALogP 4.57, HBA 4, HBD 2, PSA 56.84, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cc([C@H]2CCCN2c2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIKey: PNYSVXYTVOTZHS-JOCHJYFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to wild-type human PIK3Cdelta (R108 to Q1044 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.52, ALogP 3.79, HBA 6, HBD 0, PSA 61.8, QED 0.58
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2cc(C(F)(F)F)ccc2o1
InChIKey: ONXUVVDDBCZNTM-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 391.35, ALogP 4.22, HBA 5, HBD 2, PSA 78.6, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2nc(CC3CCCCC3)c(-c3ccc(S(=O)(=O)NC(C)(C)C)c4ccccc34)s2)cc1
InChIKey: SLMOKTWBUBMWJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 667.92, ALogP 6.89, HBA 7, HBD 2, PSA 122.3, QED 0.19
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(-c5ccccc5)cc4)c3c2)n1
InChIKey: ZNOHZAFAPWYALF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 433.56, ALogP 5.93, HBA 4, HBD 2, PSA 56.84, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCSSCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: DQAHFXNORWIJPU-NKQBFHEZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1147.48
Compound (SMILES): Cc1cc(CN2CCOCC2)ccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: JTOAKYPOVGNGDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.52, ALogP 4.14, HBA 4, HBD 2, PSA 84.24, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: UHNFAQWSYGYEMH-KRWDZBQOSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 397.37, ALogP 3.51, HBA 5, HBD 1, PSA 87.39, QED 0.85
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc(C(F)(F)F)c1)NNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UPRHJCSDNBGNBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 688.14, ALogP 3.85, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3)SC[C@H]2C(=O)O)cc1
InChIKey: PQHYNNTWXALAOX-NZQKXSOJSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Displacement of [3H]-GLPG0974 from human FFA2 expressed in Flp-InT-REx 293 cell membranes after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 419.5, ALogP 4.7, HBA 4, HBD 1, PSA 66.84, QED 0.65
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)nc2)ccn1.[Na+]
InChIKey: BLRVWFVOEVFOFX-CBMZZMQDSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 444.53, ALogP 5.43, HBA 5, HBD 1, PSA 81.54, QED 0.52
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: AVAGBFBSLZEQQD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: TBD: TBD
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 465.59, ALogP 3.85, HBA 6, HBD 0, PSA 62.32, QED 0.58
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1
InChIKey: QIZBWAFXECHGEM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant human His6-tagged USP25 expressed in baculovirus infected Sf21 insect cells using Ub-Rh110 as substrate pretreated for 30 mins followed by substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.5, ALogP 2.24, HBA 7, HBD 3, PSA 96.17, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(OCCCCN2CCN(c3cnccn3)CC2)cc1
InChIKey: OSZKNJNQGCOPFS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Sprague-Dawley rat liver assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 368.53, ALogP 3.76, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)ccc2F)nc1Nc1cccc(CO)c1
InChIKey: ODPGTMKYDROGMV-PMACEKPBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.52, ALogP 3.8, HBA 7, HBD 3, PSA 76.55, QED 0.54
Compound (SMILES): O=C1NC(SCc2ccc(F)cc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: KFYBSMYKWRRXHF-XKZIYDEJSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.94, ALogP 5.82, HBA 4, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccccc2)o1
InChIKey: QFZSABHMTRUESZ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 250.3, ALogP 3.47, HBA 3, HBD 1, PSA 52.05, QED 0.77
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCCCC1
InChIKey: LWZZWCZCKSLZBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.99, ALogP 4.04, HBA 4, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: IJGOZBLFBZMVDS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to Hsp90alpha (unknown origin) by fluorescence polarization assay
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 414.86, ALogP 5.05, HBA 4, HBD 2, PSA 66.76, QED 0.55