lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(C2CCC(C(F)(F)F)CC2)c1
InChIKey: MYGGVUPLFLLFHT-KNBIDVKVSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in HEK293 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 611.68, ALogP 7.06, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O)c1
InChIKey: KIYRVDKWZZHATH-IERDGZPVSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.51, ALogP 3.18, HBA 5, HBD 3, PSA 102.76, QED 0.63
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(N)cccc2O1
InChIKey: NRJVMOFFYPPJEG-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-epibatidine from wild type human alpha4beta2 nAChR transfected in human Hela cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): CC1(C)Cc2c(-c3cc(NC(=O)[C@H]4C[C@@H](O)C4)ncc3Cl)cnn2C1
InChIKey: BJVQHPTYDFVVJV-PHIMTYICSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 360.85, ALogP 2.89, HBA 5, HBD 2, PSA 80.04, QED 0.88
Compound (SMILES): Cc1c(-c2c(N)nn3ccc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)nc23)cnn1C
InChIKey: USPUQVAHEMNGFE-LBPRGKRZSA-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 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 495.51, ALogP 4.46, HBA 7, HBD 1, PSA 94.34, QED 0.45
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: WXWAPGNHECFJAW-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 667.72, ALogP 3.04, HBA 9, HBD 6, PSA 208.9, QED 0.08
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(-c4nc[nH]n4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: MUOBADCHUJUBIR-LBPRGKRZSA-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 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 414.47, ALogP 2.83, HBA 7, HBD 2, PSA 118.09, QED 0.53
Compound (SMILES): Cc1cc(-c2ccn3ncc(-c4cnn(C)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: ICAXSMPZWOGABB-HNNXBMFYSA-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 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 412.5, ALogP 3.86, HBA 6, HBD 0, PSA 68.32, QED 0.51
Compound (SMILES): N=C(N)NCCCCCCNC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: VTZMVMKHYIBVPC-ROUUACIJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin (unknown origin) expressed in human SW480 cells transfected with human beta3 assessed as inhibition of cell adhesion to fibrinogen incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 525.63, ALogP -0.25, HBA 6, HBD 7, PSA 206.81, QED 0.1
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: GFTVRPWYQDITLC-MVBWARRXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 821.96, ALogP 1.45, HBA 9, HBD 9, PSA 282.08, QED 0.08
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(C2CCC(C(F)(F)F)CC2)c1
InChIKey: MYGGVUPLFLLFHT-KNBIDVKVSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in human SW480 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 611.68, ALogP 7.06, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(N)cccc2O1
InChIKey: NRJVMOFFYPPJEG-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 transfected in rat GH4-C1 cells assessed as inhibition of ACh-induced response at holding potential of -70 mV by whole cell patch clamp electrophysiology method
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): Cc1cc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)nc3[nH]ccc23)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: OKSMKFDZVGHQHS-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 = 2867 nM (pChEMBL 5.539999961853027)
Descriptors: MW 575.78, ALogP 7.14, HBA 7, HBD 3, PSA 99.35, QED 0.2
Compound (SMILES): CNC(=N)N/N=C(/C)c1ccc2oc3ccc(/C(C)=N/NC(=N)NC)cc3c2c1
InChIKey: GDRFOQDJRLEMDH-UIXGLJBASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using biotin-labeled histone H4-20 peptide as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 392.47, ALogP 2.52, HBA 5, HBD 6, PSA 133.68, QED 0.23
Compound (SMILES): CC(C)c1cc(-c2c(N)nn3ccc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)nc23)ccc1C(=O)O
InChIKey: MYIWJCONSHUYIA-HNNXBMFYSA-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 563.58, ALogP 6.24, HBA 6, HBD 2, PSA 113.82, QED 0.29
Compound (SMILES): N=C(N)NCCCCCCNC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: VTZMVMKHYIBVPC-ROUUACIJSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell adhesion assay to SW480: The blockade of integrin alpha 5 beta 1 provides a novel target for the treatment of asthma. As shown in FIGS. 1A and 1B, delivery of ATN-161, a low affinity yet specific inhibitor of alpha5beta1, reduces the magnitude of airway narrowing in vivo in mice sensitized and challenged with ovalbumin, a widely used model of allergic asthma. In the same model, it was found that mice with a specific deletion of this integrin in smooth muscle also have reduced airway narrowing. The intracellular actin-myosin cross-bridging pathway serves as a useful target. Modulating the interactions of the cell and the extracellular matrix impairs the ability of the smooth muscle to transmit tension effectively. The blockade of integrin alpha 5 beta 1 was tested in vitro with human cell lines as well as in vivo with a mouse model of airway hyperresponsiveness. Novel compounds as described herein, and identified in Table 1, have been synthesized and tested in vitro for their ability to inhibit cell adhesion mediated by alpha5beta1 (adhesion of the colon carcinoma cell line SW480 to fibronectin, a response that is entirely dependent on binding of alpha5beta1 to fibronectin).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 525.63, ALogP -0.25, HBA 6, HBD 7, PSA 206.81, QED 0.1
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: GFTVRPWYQDITLC-MVBWARRXSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta5 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 821.96, ALogP 1.45, HBA 9, HBD 9, PSA 282.08, QED 0.08
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(N)cccc2O1
InChIKey: NRJVMOFFYPPJEG-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Partial agonist activity at human alpha3beta4 transfected in rat GH4-C1 cells at holding potential of -70 mV by whole cell patch clamp electrophysiology method
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): N=C(N)NCCCCCCNC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: VTZMVMKHYIBVPC-ROUUACIJSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell adhesion assay to Hamster Ovary: The blockade of integrin alpha 5 beta 1 provides a novel target for the treatment of asthma. As shown in FIGS. 1A and 1B, delivery of ATN-161, a low affinity yet specific inhibitor of alpha5beta1, reduces the magnitude of airway narrowing in vivo in mice sensitized and challenged with ovalbumin, a widely used model of allergic asthma. In the same model, it was found that mice with a specific deletion of this integrin in smooth muscle also have reduced airway narrowing. The intracellular actin-myosin cross-bridging pathway serves as a useful target. Modulating the interactions of the cell and the extracellular matrix impairs the ability of the smooth muscle to transmit tension effectively. The blockade of integrin alpha 5 beta 1 was tested in vitro with human cell lines as well as in vivo with a mouse model of airway hyperresponsiveness. Novel compounds as described herein, and identified in Table 1, have been synthesized and tested in vitro for their ability to inhibit cell adhesion mediated by alphavbeta1 (adhesion of Chinese Hamster Ovary cells transfected with human alphav to the latency associated peptide of transforming growth factor beta, a response that is entirely dependent on binding of alphavbeta1 to LAP).
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 525.63, ALogP -0.25, HBA 6, HBD 7, PSA 206.81, QED 0.1
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N
InChIKey: MMQUJAWFSZRIKT-CYYJNZCTSA-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 467.9, ALogP 3.15, HBA 10, HBD 3, PSA 190.9, QED 0.38
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: GFTVRPWYQDITLC-MVBWARRXSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 821.96, ALogP 1.45, HBA 9, HBD 9, PSA 282.08, QED 0.08
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(N)cccc2O1
InChIKey: NRJVMOFFYPPJEG-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Partial agonist activity at human alpha4beta2 transfected in rat GH4-C1 cells at holding potential of -70 mV by whole cell patch clamp electrophysiology method
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N
InChIKey: MMQUJAWFSZRIKT-CYYJNZCTSA-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 467.9, ALogP 3.15, HBA 10, HBD 3, PSA 190.9, QED 0.38
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: GFTVRPWYQDITLC-MVBWARRXSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta8 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 821.96, ALogP 1.45, HBA 9, HBD 9, PSA 282.08, QED 0.08
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: GFTVRPWYQDITLC-MVBWARRXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 821.96, ALogP 1.45, HBA 9, HBD 9, PSA 282.08, QED 0.08
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(N)cccc2O1
InChIKey: NRJVMOFFYPPJEG-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(N)cccc2O1
InChIKey: NRJVMOFFYPPJEG-CMPLNLGQSA-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 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(N)cccc2O1
InChIKey: NRJVMOFFYPPJEG-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Partial agonist activity at low sensitivity isoform human (alpha4)3(beta2)2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response at holding potential of -50 mV by two-electrode voltage clamp technique
Measurement: EC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1
InChIKey: WGJCHHJGGFCCRS-DEYDLUNASA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from dual VBC E3 ligase (unknown origin) ternary complex by 19F NMR assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1179.47
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCO)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: BIJIJDJQJHEOKP-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 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 451.56, ALogP 3.52, HBA 10, HBD 2, PSA 102.91, QED 0.44
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1
InChIKey: WGJCHHJGGFCCRS-DEYDLUNASA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from dual VBC E3 ligase (unknown origin) ternary complex assessed as inhibition constant by 19F NMR assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1179.47
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(C1CCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ARWOPOLXQPLTLP-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.37, ALogP 3.6, HBA 4, HBD 2, PSA 83.63, QED 0.7
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(C1COC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DOGJGYGQVXVFTC-ROUUACIJSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.34, ALogP 2.44, HBA 5, HBD 2, PSA 92.86, QED 0.7
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCO)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: BIJIJDJQJHEOKP-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 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 451.56, ALogP 3.52, HBA 10, HBD 2, PSA 102.91, QED 0.44
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(C1CCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ARWOPOLXQPLTLP-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.37, ALogP 3.6, HBA 4, HBD 2, PSA 83.63, QED 0.7
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(C1COC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DOGJGYGQVXVFTC-ROUUACIJSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.34, ALogP 2.44, HBA 5, HBD 2, PSA 92.86, QED 0.7
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCO)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: BIJIJDJQJHEOKP-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 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 451.56, ALogP 3.52, HBA 10, HBD 2, PSA 102.91, QED 0.44
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(C1CCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ARWOPOLXQPLTLP-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.37, ALogP 3.6, HBA 4, HBD 2, PSA 83.63, QED 0.7
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(C1COC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DOGJGYGQVXVFTC-ROUUACIJSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.34, ALogP 2.44, HBA 5, HBD 2, PSA 92.86, QED 0.7
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCO)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: BIJIJDJQJHEOKP-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 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 451.56, ALogP 3.52, HBA 10, HBD 2, PSA 102.91, QED 0.44
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(C1CCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ARWOPOLXQPLTLP-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.37, ALogP 3.6, HBA 4, HBD 2, PSA 83.63, QED 0.7
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(C1COC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DOGJGYGQVXVFTC-ROUUACIJSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.34, ALogP 2.44, HBA 5, HBD 2, PSA 92.86, QED 0.7
Compound (SMILES): CC(Nc1cc(NC(C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: MEKMADZCSPFPMP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.44, ALogP 4.98, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): COc1cc2oc(C(=O)NCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC
InChIKey: HLYHYHXLXCHNNE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 3.45, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): C#Cc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(C)ccc43)CC2)c(Cl)c1Cl
InChIKey: HYBIEKJMYFPEHH-VEXWJQHLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 484.47, ALogP 6.14, HBA 2, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): CCOc1ccc(Nc2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1
InChIKey: KLZTXKRHTGXSOD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.33, ALogP 3.31, HBA 7, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): COc1cc2c(=O)n(C3CCCCC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: WNRXTALSWGUQLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 in human SZ4 cells assessed as reduction in IL2-stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL2 stimulation and measured after 15 mins by MSD assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 377.44, ALogP 4.55, HBA 5, HBD 1, PSA 69.14, QED 0.53
Compound (SMILES): CC(O)CNc1nc(NCC(C)O)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: QYMUDBQWLSGBAS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 372.35, ALogP 1.54, HBA 8, HBD 4, PSA 116.08, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(CCO)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: RIRKLZBMHZZQQK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 493.01, ALogP 4.28, HBA 8, HBD 2, PSA 90.55, QED 0.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: UWLIKQFWZOPOAX-XPQFKRJUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at kappa opioid receptor (unknown origin)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1365.61
Compound (SMILES): N#Cc1c(N)n(CC2CC2)c2ccc(Oc3ccc(NC(=O)CN)cc3)cc12
InChIKey: MLJKHSWYZHQWGO-UHFFFAOYSA-N
Target: Arsenite methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBK9
Assay: Inhibition of human AS3MT using NaAsO2 as substrate preincubated for 30 minutes followed by substrate addition measured after 90 mins in presence of SAM
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.43, ALogP 3.19, HBA 6, HBD 3, PSA 119.09, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCNC(=O)C3)n2c1
InChIKey: YZEJKTKDIINVMK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 433.92, ALogP 1.96, HBA 6, HBD 2, PSA 95.81, QED 0.64
Compound (SMILES): CCN1CCN(CCCNC(=O)COc2ccc(-c3ccccc3)cc2)CC1
InChIKey: ROYSJTCXIAEDDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Aedes aegypti
UniProt: Q6A2E2
Assay: Inhibition of recombinant Aedes aegypti AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 381.52, ALogP 2.88, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIKey: KLESCIILKXWVSI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.59, ALogP 5.76, HBA 5, HBD 3, PSA 91.32, QED 0.3
Compound (SMILES): O=C(Nc1ccc(OCC(F)(F)F)nc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cnc2Cl)CC1
InChIKey: UWXYMPUFJVJRED-OAQYLSRUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: State-dependent inhibition of human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks barracuda electrophysiology method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 551.93, ALogP 4.35, HBA 6, HBD 1, PSA 87.66, QED 0.35
Compound (SMILES): O=C(OC1=CS(=O)(=O)Nc2ccc(Oc3cccc(F)c3)cc21)c1ccccc1
InChIKey: GICIHOXVYZPMOK-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 411.41, ALogP 4.53, HBA 5, HBD 1, PSA 81.7, QED 0.64
Compound (SMILES): CC(C)CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: HOERPSMDTOWVHO-RFCPQYNYSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 333.34, ALogP -2.04, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2ccco2)CC12CC2
InChIKey: CUDWPBVJWSJYCS-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 337.38, ALogP 2.29, HBA 5, HBD 1, PSA 78.26, QED 0.79
Compound (SMILES): O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)c1ccc(F)cc1F
InChIKey: RDSPOXDOSJAOOZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant full length human Dyrk1A expressed in Baculovirus expression system using KKISGRLSPIMTEQ as substrate in presence of ATP
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 393.42, ALogP 5.4, HBA 4, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): CCC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: KFDWQTXWMTWYSV-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 357.43, ALogP 2.93, HBA 4, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): COc1ccc(C(=O)c2cn(CC3CCOCC3)c3ccc(OCC(=O)O)cc23)cc1
InChIKey: NQIWYFWYFDTCAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 423.47, ALogP 3.77, HBA 6, HBD 1, PSA 86.99, QED 0.56
Compound (SMILES): O=C(NCc1cccc(-c2cn3c(n2)CCC3)c1)c1cccnc1
InChIKey: MCEVWKLGFYQYRT-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 318.38, ALogP 2.82, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cn1cnc2ccc(C(=O)Nc3ccc4[nH]c(CN5CCCCC5)nc4c3)cc21
InChIKey: CXWPOBOQNALXFX-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to recombinant C-terminal His6-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in expressed Escherichia coli Rosetta by ITC assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.48, ALogP 3.69, HBA 5, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): Cc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc(C)c1-c1ccc(F)cc1
InChIKey: PVNVBPIMTIFJPG-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 486.59, ALogP 5.83, HBA 3, HBD 1, PSA 60.85, QED 0.49
Compound (SMILES): O=C(O)c1ccc(C(F)F)s1
InChIKey: XITCEGGANINIMZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 178.16, ALogP 2.38, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(SC)ncc2C(=O)NC2CCOCC2)cc1OC
InChIKey: AGJNKFRMZFTZNZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 389.48, ALogP 2.79, HBA 7, HBD 1, PSA 82.57, QED 0.6
Compound (SMILES): CN1CCC(c2nc(-c3cccc(S(C)(=O)=O)c3)c(-c3ccnc(NC4CC4)n3)s2)CC1
InChIKey: VGFCNPQWRHXXCI-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum protein kinase G
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.64, ALogP 4.05, HBA 8, HBD 1, PSA 88.08, QED 0.58
Compound (SMILES): O=C(O)COc1ccc(OCCCOc2cccc(Cl)c2)cc1F
InChIKey: JCRGZSDZUGRKLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4 fused PPARdelta-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 354.76, ALogP 3.79, HBA 4, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3ccccc3c2)CC1
InChIKey: XMKZSIOUEOJJFO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells after 15 to 20 mins by microbeta scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 376.5, ALogP 4.44, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ccc(Cn4cccn4)cc3)ccc21
InChIKey: KBOBIUFQLFXMEI-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 403.44, ALogP 1.88, HBA 6, HBD 2, PSA 101.78, QED 0.48
Compound (SMILES): CC1(C)CC=C(c2cc(CN3CCN(CCO)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: MUGZHTRRXPMXJL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 462.6, ALogP 3.24, HBA 6, HBD 3, PSA 108.28, QED 0.58
Compound (SMILES): CN1CCN(CC(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)CC1
InChIKey: FZSNADJVXNZZIK-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 428.54, ALogP 0.41, HBA 8, HBD 1, PSA 82.82, QED 0.71
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)NCc3cccc(Cl)c3Cl)CC2)ncn1
InChIKey: KHZALZGYLUFYCK-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 524.5, ALogP 6.05, HBA 4, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): CN(C(=O)[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1)c1ccccc1
InChIKey: LNEIXNJKUNJTGS-AWEZNQCLSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.45, ALogP 2.09, HBA 5, HBD 0, PSA 76.15, QED 0.8
Compound (SMILES): Cc1cccc2cc(-c3ccc(Br)cc3)oc12
InChIKey: LOPVAETYCUIYLJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 287.16, ALogP 5.17, HBA 1, HBD 0, PSA 13.14, QED 0.6
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2CCc2ccc(F)cc2)c1
InChIKey: OYXGRLHUDVMFKK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.43, ALogP 4.61, HBA 5, HBD 1, PSA 77.24, QED 0.44
Compound (SMILES): O=S(=O)(c1cn[nH]c1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: CPJKFAYSAKSTRJ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 8185 nM (pChEMBL 5.090000152587891)
Descriptors: MW 450.52, ALogP 3.36, HBA 6, HBD 2, PSA 104.36, QED 0.38
Compound (SMILES): CC(=O)N1CCC2(CC1)CN(Cc1ccc(C(=O)NO)cc1)c1ccccc12
InChIKey: LQBPBZGTYCOKOY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal His/FLAG-tagged full length HDAC1 expressed in insect SF9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorescence-based assay
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 379.46, ALogP 2.71, HBA 4, HBD 2, PSA 72.88, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N(CCc1ccccn1)Cc1ccccc1
InChIKey: MRGISBZMJNVRCF-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.47, ALogP 3.24, HBA 5, HBD 0, PSA 68.73, QED 0.61
Compound (SMILES): O=C1CC(c2ccccc2O)Oc2cc(O)ccc21
InChIKey: NLQKFXFMWJUIHJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.26, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(Nc3cccc(OCCCCCCC(=O)NO)c3)ncc2C)cc1
InChIKey: AIQHLZISLHNXGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 477.57, ALogP 4.99, HBA 7, HBD 4, PSA 125.47, QED 0.16
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=O)[C@H]1NC(C)=O
InChIKey: IOVLJLFEXFRWGR-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 326.39, ALogP 0.98, HBA 4, HBD 3, PSA 104.73, QED 0.65
Compound (SMILES): Cc1cccc(-c2ccc(OC[C@@H]3Cn4c(C)cc(=O)nc4O3)cc2)c1C
InChIKey: QYHUZHNGSCUWNP-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of recombinant rat Gi-coupled mGluR2 expressed in HEK293 Flp-in-T-REx cells with Galpha16 assessed as increase in glutamate-induced forskolin-mediated cAMP accumulation after 5 mins by fluorescence analysis
Measurement: EC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 362.43, ALogP 3.68, HBA 5, HBD 0, PSA 53.35, QED 0.71
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCCc4ccccc4)c32)cc([N+](=O)[O-])c1O
InChIKey: YSFHMVQLBSVINT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.45, ALogP 3.43, HBA 8, HBD 3, PSA 160.32, QED 0.37
Compound (SMILES): CC(C)(C)C(=O)Nc1[nH]c2ccc(OCc3ccccc3)cc2c1C#N
InChIKey: GPOSSEXBGJCWHA-UHFFFAOYSA-N
Target: Arsenite methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBK9
Assay: Inhibition of human AS3MT using NaAsO2 as substrate preincubated for 30 minutes followed by substrate addition measured after 90 mins in presence of SAM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.42, ALogP 4.6, HBA 3, HBD 2, PSA 77.91, QED 0.72
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-n3ccc(C(F)(F)F)n3)n2)C1
InChIKey: RACFSMUYWZWUMF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 494.35, ALogP 4.83, HBA 8, HBD 2, PSA 93.44, QED 0.49
Compound (SMILES): O=C(C1CCCC1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: IRWCKBQWZLGTQO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 499.06, ALogP 6.16, HBA 4, HBD 0, PSA 40.85, QED 0.33
Compound (SMILES): Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C(C)C)CC1)cn2C
InChIKey: LEVCPHXJHFEUFB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.55, ALogP 4.37, HBA 5, HBD 1, PSA 91.02, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2cnc(C(F)(F)F)nc2N2CCOCC2)cc1OC
InChIKey: UCCHUTIXGGVYOM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 412.37, ALogP 2.6, HBA 7, HBD 1, PSA 85.81, QED 0.81