lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(C)=O)C(=O)N[C@@H](CS)C(N)=O
InChIKey: JXPXSJRYIIVYSJ-HPAWZSKOSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -80 mV holding potential preincubated for 5 mins followed by Ach stimulation by two electrode voltage-clamp assay
Measurement: IC50 = 2416 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1895.16
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccc(F)c1
InChIKey: KHJSOUVMRXCDCS-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 391.39, ALogP 3.72, HBA 7, HBD 2, PSA 105.44, QED 0.55
Compound (SMILES): CN(C)C(=O)Cn1c(=O)n(C)c2ncc(-c3ccc(C(F)(F)F)s3)cc21
InChIKey: LZDMVQGCGHJVOI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Biological Assay (standard): NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 137 mM NaCl, 4 mM KCl, 2 mM CaCl2), 0.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (137 mM NaCl, 4 mM KCl, 2 mM CaCl2), 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to ~EC40 used to maximize the assay's signal window and ability to detect NMDA receptor antagonists and negative allosteric modulators. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 384.38, ALogP 2.57, HBA 6, HBD 0, PSA 60.13, QED 0.7
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: PZFYWPRLDKIIHM-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 596.64, ALogP 3.53, HBA 8, HBD 5, PSA 179.8, QED 0.13
Compound (SMILES): CN(C)c1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIKey: WMUBFDAIHJEYNE-SWLSCSKDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane preincubated for 5 mins followed by [3H]-Epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 262.35, ALogP 1.99, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): Cc1nn(C)cc1-c1c(N)nn2ccc(-c3cc4c(c(C(F)(F)F)c3)C(=O)N([C@@H](C)C3CC3)C4)nc12
InChIKey: KJKFZLSFFHPRNL-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 495.51, ALogP 4.46, HBA 7, HBD 1, PSA 94.34, QED 0.45
Compound (SMILES): C1=CC[C@H](c2cccnc2)NC1
InChIKey: SOPPBXUYQGUQHE-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of 3H-cytisine from Sprague-Dawley rat brain alpha4beta2 nAChR by liquid scintillation counting method
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 160.22, ALogP 1.67, HBA 2, HBD 1, PSA 24.92, QED 0.63
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1ccccn1
InChIKey: SPBIRWBQXBXNRK-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 374.38, ALogP 2.95, HBA 8, HBD 2, PSA 117.81, QED 0.56
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: ZBKTZKKFSWSOOE-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCOR1 complex preincubated for 10 mins followed by addition of substrate fluor De Lys SIRT1 deacetylase measured after 30 mins by fluorescent plate reader analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 523.38, ALogP 4.73, HBA 5, HBD 5, PSA 142, QED 0.22
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccc(F)c1
InChIKey: KHJSOUVMRXCDCS-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 391.39, ALogP 3.72, HBA 7, HBD 2, PSA 105.44, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: ZBKTZKKFSWSOOE-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human full length CDK1/cyclin A2 expressed in Sf9 cells incubated for 10 mins by ADP-Glo reagent assay
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 523.38, ALogP 4.73, HBA 5, HBD 5, PSA 142, QED 0.22
Compound (SMILES): Nc1nn2c(-c3ccccc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: QOOYRRCOJRNTCR-GHVJWSGMSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H1 as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 393.43, ALogP 3.04, HBA 8, HBD 2, PSA 141.09, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: ZBKTZKKFSWSOOE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full length CDK2/cyclin A2 incubated for 10 mins by ADP-Glo reagent assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 523.38, ALogP 4.73, HBA 5, HBD 5, PSA 142, QED 0.22
Compound (SMILES): Nc1nn2c(-c3ccccc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: QOOYRRCOJRNTCR-GHVJWSGMSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human full-length N-terminal GST/His6-tagged CDK9 (1 to 372 residues)/His6-tagged Cyclin-T1 (1 to 726 residues) expressed in sf9 cells using (YSPTSPS)2KK peptide as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 393.43, ALogP 3.04, HBA 8, HBD 2, PSA 141.09, QED 0.51
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: SAHMNRNXZPYQHB-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NMP-ALK (unknown origin) expressed in human KARPAS-299 cells assessed as reduction in cell growth
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 576.77, ALogP 6.53, HBA 8, HBD 3, PSA 112.24, QED 0.21
Compound (SMILES): CC(C)CN(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: YZSHYKDKXBISOU-OALUTQOASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotransfected with Notch1-VP16-GAL4 fusion and Gal4 luciferase reporter plasmid incubated for 24 hrs by luciferase reporter gene assay luminescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 431.39, ALogP 3.7, HBA 4, HBD 2, PSA 83.63, QED 0.67
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CC(C)(C)O)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: CJZTYVZIOQGVJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 479.61, ALogP 4.3, HBA 10, HBD 2, PSA 102.91, QED 0.41
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@H](C)[C@@H](C)O2
InChIKey: HGZZOJRHZDSTFF-NXEZZACHSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Allosteric modulation of GABAA alpha1beta2gamma2 (unknown origin) expressed in Xenopus oocytes assessed as potentiation of GABA-induced current response at -80 mV holding potential incubated for 3 mins by two electrode voltage clamp method
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 276.33, ALogP 3.21, HBA 4, HBD 2, PSA 66.76, QED 0.81
Compound (SMILES): Cc1cc(Nc2ccc(-c3ccncc3)cn2)nc2c1ncn2C1CC1
InChIKey: NAJDPKKSTAAVAV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 342.41, ALogP 4.28, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): CN1C(=O)COc2ccc(Nc3cc4c(cn3)ncn4CC3CC3)cc21
InChIKey: CHDUKKNKCRHGSE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 349.39, ALogP 2.94, HBA 6, HBD 1, PSA 72.28, QED 0.78
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCO)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: CTBDBTYOMWFUJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.53, ALogP 3.13, HBA 10, HBD 2, PSA 102.91, QED 0.46
Compound (SMILES): CN1C(=O)COc2cc(Nc3cc4c(cn3)ncn4CC3CC3)ncc21
InChIKey: LGGQWNKPBCAIKX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.38, ALogP 2.34, HBA 7, HBD 1, PSA 85.17, QED 0.78
Compound (SMILES): CN1C(=O)COc2cc(Nc3cc4c(cn3)ncn4CC3CC3)cnc21
InChIKey: NIWQZRKLKJGSBU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 350.38, ALogP 2.34, HBA 7, HBD 1, PSA 85.17, QED 0.78
Compound (SMILES): Cc1cc(N2CC3CCC(C2)C3Nc2nc3n(n2)CCCC[C@H]3c2ccc(F)c(F)c2F)ncn1
InChIKey: XGTZKVXMDSWEOE-XDHZZZRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 483.54, ALogP 4.44, HBA 7, HBD 1, PSA 71.76, QED 0.55
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)s2)nc2c1C[C@@H]1COCCN21
InChIKey: DZIVLAHVAHIFES-GHMZBOCLSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in S6 ribosomal protein phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 374.47, ALogP 1.17, HBA 9, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): CC(C)CN(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: YZSHYKDKXBISOU-OALUTQOASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotransfected with Notch1-VP16-GAL4 fusion and Gal4 luciferase reporter plasmid incubated for 24 hrs by luciferase reporter gene assay luminescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 431.39, ALogP 3.7, HBA 4, HBD 2, PSA 83.63, QED 0.67
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CC(C)(C)O)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: CJZTYVZIOQGVJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 479.61, ALogP 4.3, HBA 10, HBD 2, PSA 102.91, QED 0.41
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCO)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: CTBDBTYOMWFUJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.53, ALogP 3.13, HBA 10, HBD 2, PSA 102.91, QED 0.46
Compound (SMILES): Cc1cc(N2CC3CCC(C2)C3Nc2nc3n(n2)CCCC[C@H]3c2ccc(F)c(F)c2F)ncn1
InChIKey: XGTZKVXMDSWEOE-XDHZZZRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 483.54, ALogP 4.44, HBA 7, HBD 1, PSA 71.76, QED 0.55
Compound (SMILES): CC(C)CN(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: YZSHYKDKXBISOU-OALUTQOASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotransfected with Notch1-VP16-GAL4 fusion and Gal4 luciferase reporter plasmid incubated for 24 hrs by luciferase reporter gene assay luminescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 431.39, ALogP 3.7, HBA 4, HBD 2, PSA 83.63, QED 0.67
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CC(C)(C)O)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: CJZTYVZIOQGVJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 479.61, ALogP 4.3, HBA 10, HBD 2, PSA 102.91, QED 0.41
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCO)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: CTBDBTYOMWFUJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.53, ALogP 3.13, HBA 10, HBD 2, PSA 102.91, QED 0.46
Compound (SMILES): Cc1cc(N2CC3CCC(C2)C3Nc2nc3n(n2)CCCC[C@H]3c2ccc(F)c(F)c2F)ncn1
InChIKey: XGTZKVXMDSWEOE-XDHZZZRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 483.54, ALogP 4.44, HBA 7, HBD 1, PSA 71.76, QED 0.55
Compound (SMILES): CC(C)CN(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: YZSHYKDKXBISOU-OALUTQOASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotransfected with Notch1-VP16-GAL4 fusion and Gal4 luciferase reporter plasmid incubated for 24 hrs by luciferase reporter gene assay luminescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 431.39, ALogP 3.7, HBA 4, HBD 2, PSA 83.63, QED 0.67
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CC(C)(C)O)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: CJZTYVZIOQGVJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 479.61, ALogP 4.3, HBA 10, HBD 2, PSA 102.91, QED 0.41
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCO)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: CTBDBTYOMWFUJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.53, ALogP 3.13, HBA 10, HBD 2, PSA 102.91, QED 0.46
Compound (SMILES): Cc1cc(N2CC3CCC(C2)C3Nc2nc3n(n2)CCCC[C@H]3c2ccc(F)c(F)c2F)ncn1
InChIKey: XGTZKVXMDSWEOE-XDHZZZRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 483.54, ALogP 4.44, HBA 7, HBD 1, PSA 71.76, QED 0.55
Compound (SMILES): CC(C)CN(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: YZSHYKDKXBISOU-OALUTQOASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotransfected with Notch1-VP16-GAL4 fusion and Gal4 luciferase reporter plasmid incubated for 24 hrs by luciferase reporter gene assay luminescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 431.39, ALogP 3.7, HBA 4, HBD 2, PSA 83.63, QED 0.67
Compound (SMILES): Fc1ccc(OC2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: GEUHHQDOXSWDRS-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.43, ALogP 3.93, HBA 6, HBD 1, PSA 63.17, QED 0.7
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCO)cc1
InChIKey: XQMUSOVCKGDJES-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R in HEK293 cell membranes after 60 mins liquid scintillation analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 497.43, ALogP 5.02, HBA 5, HBD 2, PSA 70.39, QED 0.49
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1Oc1c(C)n[nH]c1C
InChIKey: ZFEGLYHROKAIFG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using YSPTSPSYSPTSPSYSPTSPKKK peptide as substrate after 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.53, ALogP 4.06, HBA 8, HBD 2, PSA 104.06, QED 0.44
Compound (SMILES): CCCCOc1nc(N)c2nc(O)n(CCCN3CCCCC3)c2n1
InChIKey: BMFALWWMQXNHKG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level after overnight incubation using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 348.45, ALogP 2.17, HBA 8, HBD 2, PSA 102.32, QED 0.7
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2cccc(C(F)(F)F)c2)C2=C(CCCC2=O)N1
InChIKey: HRGGIEKHJBVFBM-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cell membrane assessed as stimulation of [35S]-GTPgammaS binding measured after 1 hr in presence of GDP by liquid scintillation spectrometry
Measurement: EC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 440.46, ALogP 5.62, HBA 3, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): COc1ccc(NCC(=O)Nc2ccc3oc(=O)ccc3c2)cc1
InChIKey: SEDROBTYPDYXTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 324.34, ALogP 2.85, HBA 5, HBD 2, PSA 80.57, QED 0.71
Compound (SMILES): CSc1nc([S+](C)[O-])ncc1COc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)c(F)c1O
InChIKey: XTYINZUXCIGRGN-AUWJEWJLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 568.47, ALogP 4.85, HBA 9, HBD 1, PSA 108.26, QED 0.15
Compound (SMILES): COc1ccc(SCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: OHHKIRZGQVDOQY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His tagged HDAC1 expressed in baculovirus infected insect cells assessed as decrease in deacetylation of FLUOR DE LYS Green substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 364.47, ALogP 4.82, HBA 4, HBD 2, PSA 64.35, QED 0.49
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3nnc4ccccc43)ccc2Br)C1
InChIKey: QVSHYSGTVBEHSR-ZDUSSCGKSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.37, ALogP 2.86, HBA 6, HBD 1, PSA 97.19, QED 0.61
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2CCCc3ccccc3C2)C1=O
InChIKey: XYQPTQQRAHAYDT-RUZDIDTESA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 462.51, ALogP 2.53, HBA 5, HBD 2, PSA 108.05, QED 0.73
Compound (SMILES): CSc1nnc(CCCO)n1-c1cccc(Cl)c1Cl
InChIKey: PIQAVIFRELDFCO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.23, ALogP 3.22, HBA 5, HBD 1, PSA 50.94, QED 0.86
Compound (SMILES): C=Cc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3csc4c(N)ncnc34)c12
InChIKey: CPKDEYCKULWHRF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FMS (538 to end residues) expressed in baculovirus infected Sf21 insect cells using IGF-R1tide as substrate in presence of [gamma-33P]-ATP or [gamma-32P]-ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.52, ALogP 4.27, HBA 8, HBD 2, PSA 111.61, QED 0.42
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)Cc1c[nH]c2ccc(Cl)cc12
InChIKey: IMUQYQYYHDKBJD-QKDODKLFSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 665.1, ALogP 2.73, HBA 7, HBD 6, PSA 203.99, QED 0.1
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccc(C#N)cc3)NC(=O)c3ccccc3)cccc12
InChIKey: JROHXKCLPWPUSE-MHZLTWQESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 554.67, ALogP 4.77, HBA 5, HBD 3, PSA 128.16, QED 0.29
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccccc1F
InChIKey: OJDSVLWIEBXHPC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 217.24, ALogP 2.81, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: OOJTWGXPAUWWSG-BIRWCAQUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 45925 nM (pChEMBL 4.340000152587891)
Descriptors: MW 3724.37
Compound (SMILES): O=C(O)CC12CCC(c3ccc(-c4ccc(Nc5nnc(C6CCC6)o5)cc4)cc3)(CC1)CO2
InChIKey: IGLDKUZNVAQKJM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human his-tagged DGAT1 expressed in Sf9 insect cells using oleoyl-CoA and diolein as substrates incubated for 30 mins by LC/MS/MS analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 459.55, ALogP 5.8, HBA 6, HBD 2, PSA 97.48, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIKey: PQTYDOPYQOAELL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 284.29, ALogP -0.23, HBA 4, HBD 2, PSA 117.77, QED 0.79
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: PQURWSCEAPYLGL-CMDQHSSCSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 2957.6
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: MFCDIPLQMZTZNR-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 459.6, ALogP 3.19, HBA 7, HBD 2, PSA 110.32, QED 0.59
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3cccc(Br)n3)csc12
InChIKey: RIRWJJVJXAVNNR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FMS (538 to end residues) expressed in baculovirus infected Sf21 insect cells using IGF-R1tide as substrate in presence of [gamma-33P]-ATP or [gamma-32P]-ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 559.25, ALogP 4.84, HBA 8, HBD 2, PSA 111.61, QED 0.31
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(Br)cc1
InChIKey: RFKXAYJUFUZBMA-INIZCTEOSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.39, ALogP 3.14, HBA 4, HBD 2, PSA 64.68, QED 0.68
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: DJPIVMHWVLDFIX-RUDZZUMUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 2905.53
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: KWTQNPKOKNNKGT-RUZDIDTESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 614.19, ALogP 5.8, HBA 8, HBD 1, PSA 86.6, QED 0.29
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCCNc3ccc(-c4nnn[nH]4)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: ULBTUWMTKKUUFQ-WYELYAFUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 655.93, ALogP 8.44, HBA 7, HBD 2, PSA 109.86, QED 0.18
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2ccccc2o1
InChIKey: SMBCWOAXSPIQSZ-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 424.51, ALogP 5.48, HBA 6, HBD 1, PSA 83.73, QED 0.35
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4ccc(C(F)(F)F)nn4)CC3)c2[C@H](C(F)(F)F)[C@H]1O
InChIKey: DECRXYBULUMCHO-WCQYABFASA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 450.34, ALogP 2.56, HBA 6, HBD 3, PSA 107.03, QED 0.61
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1OC(F)(F)F
InChIKey: CEKWYDCDNYNQHL-FQLPYIGMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 850.8, ALogP 4.92, HBA 12, HBD 5, PSA 249.34, QED 0.03
Compound (SMILES): CC(C)(CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: UBAKCIRGHIRKCL-HNNXBMFYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 482.48, ALogP 2.45, HBA 6, HBD 2, PSA 143.01, QED 0.59
Compound (SMILES): CCC(C)n1cc(-c2nc3ccccc3nc2Cl)c2cc(OC)ccc21
InChIKey: GNOGKKCNXRDYFI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant His-tagged human PDE4B expressed in Sf9 cells using cAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated for 1 hr by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 365.86, ALogP 5.88, HBA 4, HBD 0, PSA 39.94, QED 0.45
Compound (SMILES): Cc1ccnn1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1.Cl
InChIKey: IOYUQYAAMXVOMK-MBUMRYSBSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta1 (unknown origin) expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): Cc1cc(C)n2nc(CCNc3ccc4ccccc4n3)nc2n1
InChIKey: GAAIMHFFJZPUGG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 318.38, ALogP 2.94, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CCN(C)C(=O)Oc1cc(C(C)N2CCN(C)CC2)cc2cccnc12
InChIKey: UOQFVMNZVYSSHQ-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of rat brain cortex AChE using acetylthiocholine iodide as substrate incubated for 15 mins by spectrophotometry
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 356.47, ALogP 2.99, HBA 5, HBD 0, PSA 48.91, QED 0.84
Compound (SMILES): CC(C)OC(=O)c1c(NC(=S)N2CCN(C)CC2)sc2c1CCCC2
InChIKey: YTHOHXPIDWGUCB-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells assessed as activation of SEAP incubated for 24 hrs by quanti-blue SEAP assay
Measurement: EC50 = 45240 nM (pChEMBL 4.340000152587891)
Descriptors: MW 381.57, ALogP 3.14, HBA 5, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2cc(C)ccc2F)cc(-n2cccn2)c1
InChIKey: BNLJVKKAMCYUIJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 388.42, ALogP 2.25, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2cccc(C)c2)CC1
InChIKey: DZXSEYITFJOIRX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 283.37, ALogP 3.53, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)NCB(O)O)ccc5[nH]4)cc3F)cc2)cc1Br
InChIKey: RTFREEXJQWGFRE-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE GS3 (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 based colorimetry
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 660.31
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIKey: GVDJHTZUKVHPER-ROUUACIJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.3, ALogP 4.43, HBA 3, HBD 2, PSA 64.92, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc(COc3ccc(C(=O)/C=C/c4ccccc4)cc3)on2)o1
InChIKey: LJLGLQXLFHTQCG-MDWZMJQESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.42, ALogP 5.72, HBA 5, HBD 0, PSA 65.47, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)O
InChIKey: RKEOZQVPOMRZEH-XYDQTTDXSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1698.12
Compound (SMILES): COc1ccc(Nc2c(-c3nc[nH]c3C)nc3ccccn23)cc1
InChIKey: XRVIWFNKNCRKGR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 1165 nM (pChEMBL 5.929999828338623)
Descriptors: MW 319.37, ALogP 3.79, HBA 5, HBD 2, PSA 67.24, QED 0.6
Compound (SMILES): CN(Cc1ccnc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)c1)Cc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1
InChIKey: JFZKYPJKWAMWMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 670.82, ALogP 6.17, HBA 9, HBD 3, PSA 133.2, QED 0.16
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1ccc2sccc2c1
InChIKey: HRRGOKZFNZCRKM-WDVKVVRTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 533.78, ALogP 8.65, HBA 5, HBD 0, PSA 47.89, QED 0.21
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]1C
InChIKey: VNBPWZIIQOGOLA-CEKMIKNCSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of SERCA1 in rabbit skeletal muscle microsomes assessed as decrease in NADH absorbance by NADH-coupled enzyme assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 896.98, ALogP 5.01, HBA 17, HBD 9, PSA 275.5, QED 0.03
Compound (SMILES): O=C1COC2(CCN(Cc3ccccc3)CC2)CN1c1ccccc1
InChIKey: KBEJBFGBZGNZHJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 336.44, ALogP 3.08, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CC(C)c1ccc(OCCOc2ccc3[nH]c(=O)n(C(C)C)c3c2)cc1
InChIKey: QWQJGZQGIBSUSS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 = 66720 nM (pChEMBL 4.179999828338623)
Descriptors: MW 354.45, ALogP 4.49, HBA 4, HBD 1, PSA 56.25, QED 0.64
Compound (SMILES): CC(C)Nc1sc(C(=O)c2ccncc2)c(N)c1C#N
InChIKey: WIUXFCFTOUNGDO-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 286.36, ALogP 2.65, HBA 6, HBD 2, PSA 91.8, QED 0.84
Compound (SMILES): O=C(O)c1cc2[nH]c3ccc(Br)cc3c(=O)n2n1
InChIKey: JYWGHPUAUZMGFS-UHFFFAOYSA-N
Target: Phosphopantetheine adenylyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6I6
Assay: Inhibition of Escherichia coli PPAT after 5 mins by reverse ATP-generating-luciferase assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 308.09, ALogP 1.64, HBA 4, HBD 2, PSA 87.46, QED 0.72
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c(-c2ccc(OCCO)nc2)cn1
InChIKey: YJSJVQSLHPYCCH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ and glucose 6-phosphate 4% human serum albumin by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.42, ALogP 2.76, HBA 7, HBD 3, PSA 118.49, QED 0.56
Compound (SMILES): CCSc1cc(Cl)cc(CS(=O)(=O)Nc2ccc(Cl)nc2O)c1
InChIKey: IDTROZMNKNSSPR-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 393.32, ALogP 4.15, HBA 5, HBD 2, PSA 79.29, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H]2SC(N3CC[C@H](F)C3)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: VCSHCJSUIAAFJA-IHICSVBISA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 292.33, ALogP -1.06, HBA 7, HBD 3, PSA 85.52, QED 0.57
Compound (SMILES): COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)COCC4)CC2)cc1
InChIKey: LKXXRPOJTMCZTK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 342.4, ALogP 1.18, HBA 6, HBD 1, PSA 70.69, QED 0.9