lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccnc1
InChIKey: FQJBNNUXCQXZSV-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.38, ALogP 2.98, HBA 8, HBD 2, PSA 118.33, QED 0.56
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cc(F)ccc2n1-c1cccc(S(C)(=O)=O)c1
InChIKey: NECJQZONAPGIJP-LBPRGKRZSA-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 = 176 nM (pChEMBL 6.75)
Descriptors: MW 451.49, ALogP 2.99, HBA 9, HBD 2, PSA 139.58, QED 0.47
Compound (SMILES): N=C(N)NCCCCNC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: IUFCIFVCEOUHLU-HOTGVXAUSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.58, ALogP -1.03, HBA 6, HBD 7, PSA 206.81, QED 0.11
Compound (SMILES): Cc1cc(-c2ccc3[nH]c(N)nc3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: QUWWGVAFYRLTLW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 3.87, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): O=c1[nH]cc(C2CCCCC2)c2nccn12
InChIKey: IRDDESQGXYVSBF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 217.27, ALogP 2.07, HBA 3, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(C[S@@](C)(=N)=O)ccn2)ncc1F
InChIKey: YZCUMZWULWOUMD-NDEPHWFRSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/Cyclin K (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 200 mins by ADP-Glo luminescence assay
Measurement: IC50 = 425.4 nM (pChEMBL 6.369999885559082)
Descriptors: MW 404.44, ALogP 4.35, HBA 6, HBD 2, PSA 87.96, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)n[nH]c3n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: IVIFGIBRQXOEEX-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 577.76, ALogP 5.89, HBA 9, HBD 4, PSA 133.92, QED 0.19
Compound (SMILES): COc1ccc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC(C)C)nc(Nc3ccccc3S(=O)(=O)C(C)C)c2c1
InChIKey: KAPCMKRYVNOMQW-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 = 1344 nM (pChEMBL 5.869999885559082)
Descriptors: MW 617.82, ALogP 7.21, HBA 9, HBD 2, PSA 105.68, QED 0.19
Compound (SMILES): Cc1nn(-c2ccncn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: YVYVDXXWQANVCI-UHFFFAOYSA-N
Target: CDK2/Cyclin O (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin-O (unknown origin) using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 335.2, ALogP 3.02, HBA 5, HBD 0, PSA 60.67, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc3nc(N)cn3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: HXPFZIAXUXSSNV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 3.04, HBA 5, HBD 1, PSA 76.52, QED 0.79
Compound (SMILES): N=C(N)NCCCCNC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: IUFCIFVCEOUHLU-HOTGVXAUSA-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 497.58, ALogP -1.03, HBA 6, HBD 7, PSA 206.81, QED 0.11
Compound (SMILES): Nc1nn2c(-c3cccs3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: TWLBRDPBOUDNES-QZQOTICOSA-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 399.46, ALogP 3.1, HBA 9, HBD 2, PSA 141.09, QED 0.51
Compound (SMILES): O=c1[nH]cc(C2CCCCC2)c2nccn12
InChIKey: IRDDESQGXYVSBF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 2.07, HBA 3, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): O=C(CCl)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: JPVDFGYNLUBCSD-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15561
Assay: Inhibition of N-terminal GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells to YAP1 (unknown origin) protein protein interaction preincubated for 24 hrs followed by Fam-YAP(60 to 99) addition by plate reader assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 313.71, ALogP 4.87, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c1ccc1occc12
InChIKey: DPEBAAUPCCEJDT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 278.26, ALogP 3.91, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): N=C(N)NCCCCNC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: IUFCIFVCEOUHLU-HOTGVXAUSA-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 497.58, ALogP -1.03, HBA 6, HBD 7, PSA 206.81, QED 0.11
Compound (SMILES): Nc1nn2c(-c3cccs3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: TWLBRDPBOUDNES-QZQOTICOSA-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 399.46, ALogP 3.1, HBA 9, HBD 2, PSA 141.09, QED 0.51
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c1ccc1occc12
InChIKey: DPEBAAUPCCEJDT-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/CycH/MAT1 (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 278.26, ALogP 3.91, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c1ccc1occc12
InChIKey: DPEBAAUPCCEJDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 278.26, ALogP 3.91, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: HYCPLKOVNZFNAS-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 residus) expressed in baculovirus infected Sf9 insect cells using fluor de lys SIRT1 as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 329.36, ALogP 4.25, HBA 4, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C(C)(C)C)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: NVRPIFOUCJMRHX-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.58, ALogP 4.89, HBA 9, HBD 1, PSA 82.68, QED 0.47
Compound (SMILES): Cc1nnc(C23CCC(Nc4nc(Cc5ccc(Cl)cc5)cc(C(C)(C)O)n4)(CC2)CC3)o1
InChIKey: YHXSCTVXGAMJPK-UHFFFAOYSA-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 468, ALogP 5.1, HBA 7, HBD 2, PSA 96.96, QED 0.52
Compound (SMILES): CCn1nc(C(F)(F)F)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)n2)cs1
InChIKey: UNFVPHNQVGXPKU-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.46, ALogP 4.69, HBA 9, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CC[C@@]2(O)c1ccc(F)cc1
InChIKey: LVIYTYFLGUOQFD-XMMPIXPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.5, ALogP 3.48, HBA 9, HBD 3, PSA 110.01, QED 0.4
Compound (SMILES): CC(C)(C)c1cccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccccc2)C2CCC2)c1
InChIKey: ZLUNWYCQZFKZMR-VXKWHMMOSA-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 416.59, ALogP 3.59, HBA 4, HBD 2, PSA 83.63, QED 0.72
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c1ccc1occc12
InChIKey: DPEBAAUPCCEJDT-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/CycH/MAT1 (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 278.26, ALogP 3.91, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C(C)(C)C)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: NVRPIFOUCJMRHX-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.58, ALogP 4.89, HBA 9, HBD 1, PSA 82.68, QED 0.47
Compound (SMILES): Cc1nnc(C23CCC(Nc4nc(Cc5ccc(Cl)cc5)cc(C(C)(C)O)n4)(CC2)CC3)o1
InChIKey: YHXSCTVXGAMJPK-UHFFFAOYSA-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 468, ALogP 5.1, HBA 7, HBD 2, PSA 96.96, QED 0.52
Compound (SMILES): CCn1nc(C(F)(F)F)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)n2)cs1
InChIKey: UNFVPHNQVGXPKU-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.46, ALogP 4.69, HBA 9, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CC[C@@]2(O)c1ccc(F)cc1
InChIKey: LVIYTYFLGUOQFD-XMMPIXPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.5, ALogP 3.48, HBA 9, HBD 3, PSA 110.01, QED 0.4
Compound (SMILES): CC(C)(C)c1cccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccccc2)C2CCC2)c1
InChIKey: ZLUNWYCQZFKZMR-VXKWHMMOSA-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 416.59, ALogP 3.59, HBA 4, HBD 2, PSA 83.63, QED 0.72
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C(C)(C)C)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: NVRPIFOUCJMRHX-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.58, ALogP 4.89, HBA 9, HBD 1, PSA 82.68, QED 0.47
Compound (SMILES): Cc1nnc(C23CCC(Nc4nc(Cc5ccc(Cl)cc5)cc(C(C)(C)O)n4)(CC2)CC3)o1
InChIKey: YHXSCTVXGAMJPK-UHFFFAOYSA-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 468, ALogP 5.1, HBA 7, HBD 2, PSA 96.96, QED 0.52
Compound (SMILES): CCn1nc(C(F)(F)F)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)n2)cs1
InChIKey: UNFVPHNQVGXPKU-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.46, ALogP 4.69, HBA 9, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CC[C@@]2(O)c1ccc(F)cc1
InChIKey: LVIYTYFLGUOQFD-XMMPIXPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.5, ALogP 3.48, HBA 9, HBD 3, PSA 110.01, QED 0.4
Compound (SMILES): CC(C)(C)c1cccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccccc2)C2CCC2)c1
InChIKey: ZLUNWYCQZFKZMR-VXKWHMMOSA-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 416.59, ALogP 3.59, HBA 4, HBD 2, PSA 83.63, QED 0.72
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C(C)(C)C)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: NVRPIFOUCJMRHX-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.58, ALogP 4.89, HBA 9, HBD 1, PSA 82.68, QED 0.47
Compound (SMILES): Cc1nnc(C23CCC(Nc4nc(Cc5ccc(Cl)cc5)cc(C(C)(C)O)n4)(CC2)CC3)o1
InChIKey: YHXSCTVXGAMJPK-UHFFFAOYSA-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 468, ALogP 5.1, HBA 7, HBD 2, PSA 96.96, QED 0.52
Compound (SMILES): CCn1nc(C(F)(F)F)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)n2)cs1
InChIKey: UNFVPHNQVGXPKU-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.46, ALogP 4.69, HBA 9, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CC[C@@]2(O)c1ccc(F)cc1
InChIKey: LVIYTYFLGUOQFD-XMMPIXPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.5, ALogP 3.48, HBA 9, HBD 3, PSA 110.01, QED 0.4
Compound (SMILES): CC(C)(C)c1cccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccccc2)C2CCC2)c1
InChIKey: ZLUNWYCQZFKZMR-VXKWHMMOSA-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 416.59, ALogP 3.59, HBA 4, HBD 2, PSA 83.63, QED 0.72
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)c1ccccn1
InChIKey: PBFKMRLPTUCFLU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 674.74, ALogP 4.07, HBA 13, HBD 1, PSA 164.19, QED 0.17
Compound (SMILES): COCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C)c4)nc(C)nc3cc2C)CC1
InChIKey: FSPAOQWOPFGXIU-LJQANCHMSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 446.6, ALogP 5.08, HBA 5, HBD 1, PSA 67.35, QED 0.57
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)S(=O)(=O)c1ccc(N)cc1
InChIKey: CUIASRJAMRXNJK-WBBQHAIASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 830.23, ALogP 9.02, HBA 6, HBD 4, PSA 132.96, QED 0.13
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CNCC(C4)O5)cc3F)sc2n1
InChIKey: NAZNNMZZFUWKAP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: Each assay was performed in a final volume of 20 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2) (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.01% Prionex (0.22 μM filtered, Sigma # G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at −20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at −20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 μM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin-Rhodamine 110, R&D Systems # U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 10 μL of 2× enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2×Ub-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 μL of 2×Ub-Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 474.54, ALogP 2.01, HBA 8, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(-c4cnc5ccccc5c4)o3)c2c1
InChIKey: LDFDHYVHCWAUGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 397.48, ALogP 5.32, HBA 4, HBD 2, PSA 63.08, QED 0.37
Compound (SMILES): CCCCC/C=C/CCCCCCCc1cccc(O)c1C(=O)O
InChIKey: DOHDKSMVBHWDQX-VOTSOKGWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fluorescently conjugated gelatin as substrate
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 332.48, ALogP 6.11, HBA 2, HBD 2, PSA 57.53, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VJWOEPCIRUIAEA-IAUASTTLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 7785 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1529.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: HLWCKNAOVDDACF-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 3392.72
Compound (SMILES): CCn1nc(O)c(CC(N)C(=O)O)n1
InChIKey: WDHSKNJWBMQMET-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of (RS)-[3H]AMPA from recombinant rat GluA1 expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 200.2, ALogP -1.04, HBA 6, HBD 3, PSA 114.26, QED 0.57
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1
InChIKey: BHFMTZSTFQOTDV-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.55, ALogP 3.58, HBA 10, HBD 2, PSA 127.58, QED 0.24
Compound (SMILES): NC(=O)c1ccc(CS(=O)(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
InChIKey: BDVBZPWCFLVKGW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 550.45, ALogP 4.85, HBA 4, HBD 3, PSA 109.49, QED 0.37
Compound (SMILES): CCC(C)Oc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1
InChIKey: MYLBPMJRVOKGRG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 338.37, ALogP 2.49, HBA 7, HBD 1, PSA 94.82, QED 0.74
Compound (SMILES): c1ccc(OCCNCC2(c3ccccc3)COCCO2)cc1
InChIKey: WCJZQKCKZHTYBG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1A adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 2.6, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): CCC/C(=C\c1cc(OCc2ccc3c(ccc[n+]3[O-])c2)ccc1OCc1ccc(F)cc1)C(=O)O
InChIKey: WGPHJMASTKJONS-XQNSMLJCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 487.53, ALogP 6.04, HBA 4, HBD 1, PSA 82.7, QED 0.17
Compound (SMILES): COc1ccc(N(Cc2ccc(F)cc2)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: RYEDNHUCXIHONQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 426.49, ALogP 4.15, HBA 5, HBD 1, PSA 68.62, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)cc1
InChIKey: YZZMULHNICLQPX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 346.43, ALogP 3.61, HBA 3, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): CC(=O)NC1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: MKARVNWOPXYKKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 468.59, ALogP 1.67, HBA 10, HBD 2, PSA 122.39, QED 0.58
Compound (SMILES): CC(C)(NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1)C(N)=O
InChIKey: PQMGYIKTKBODQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 473.46, ALogP 2.81, HBA 5, HBD 3, PSA 119.11, QED 0.49
Compound (SMILES): CCCCN(c1nc2cc(CC(=O)NC)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: CAMCVOJYZMRDOG-LJQANCHMSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 509.61, ALogP 5.33, HBA 7, HBD 2, PSA 112.83, QED 0.26
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc(C(=O)OC)n2)cc1
InChIKey: TZDTXVSZVTVUFB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 388.47, ALogP 3.01, HBA 8, HBD 0, PSA 96.2, QED 0.38
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NCc1ccccc1
InChIKey: YMFLHJHFLCZLTD-AWNIVKPZSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 15 mins by chromatographic analysis
Measurement: IC50 = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 339.31, ALogP 2.23, HBA 6, HBD 3, PSA 136.49, QED 0.25
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3ccc(=O)[nH]c3)c(O)cc2Br)C1=O
InChIKey: OKYAJSJCPMWUMO-RZNTYIFUSA-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 6.300000190734863)
Descriptors: MW 437.27, ALogP 3.09, HBA 6, HBD 2, PSA 99.7, QED 0.71
Compound (SMILES): Cl.Cl.O=C(Nc1cnc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1cnc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: RFMMQQVUAITZFO-WLKYSPGFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 68600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 575.59, ALogP 4.96, HBA 7, HBD 3, PSA 97.4, QED 0.27
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3ccc(F)cc32)cc1OCc1cccnc1
InChIKey: MDPKHZAASWAWDT-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.21
Compound (SMILES): C[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1ccc(F)c(F)c1)c1ccc(C(=O)O)cc1
InChIKey: GBHKCGJAAQMJSF-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 147.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 462.46, ALogP 4.46, HBA 5, HBD 2, PSA 97.11, QED 0.42
Compound (SMILES): Cc1ccccc1SCC(=O)Nc1cccnc1
InChIKey: JUHFVOUSAIQIDH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 110000 nM (pChEMBL 3.9600000381469727)
Descriptors: MW 258.35, ALogP 3.12, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccccn3)CC2)c1
InChIKey: AJADIMFRRRXJAI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.15, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)c2ncc(-c3ccccc3)[nH]2)no1
InChIKey: PIWULMOLVXIGTP-QRFRQXIXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta-5c subunit using Suc-LLVY-AMC as substrate and measured every 30 secs for 30 mins by microtiter plate assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 3.14, HBA 6, HBD 3, PSA 133.22, QED 0.44
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CCCO)n([C@H]3CCCNC3)c2n1
InChIKey: VMXPVSNGJHSTAJ-JTQLQIEISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 381.26, ALogP 2.1, HBA 5, HBD 3, PSA 93.17, QED 0.71
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3(C(F)(F)F)CC3)nc3ccc(N(C)CCN4CCOCC4)cc23)CC1
InChIKey: AVDOHJZYWMIILQ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 569.67, ALogP 5.38, HBA 7, HBD 0, PSA 53.96, QED 0.36
Compound (SMILES): CCCCCCCN1C(=O)C2C3c4ccccc4C(C)(c4ccccc43)C2C1=O
InChIKey: OFAPAEHNXLRTTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.52, ALogP 5.02, HBA 2, HBD 0, PSA 37.38, QED 0.52
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cnn(-c3ccc(Cl)c(Cl)c3)c1-2
InChIKey: PMWGFRTZIWWIKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 545.55, ALogP 8.48, HBA 5, HBD 1, PSA 56.51, QED 0.25
Compound (SMILES): Clc1ccc2oc(SCCCN3CCCCCC3)nc2c1
InChIKey: YPAWNJFHOVQACJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 150 mins by scintillation counting method
Measurement: Ki = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 324.88, ALogP 4.84, HBA 4, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): CCN(CC)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2O)c1
InChIKey: SZKDMADXPSAQLJ-OUKQBFOZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as susbtrate preincubated for 6 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 339.39, ALogP 4.13, HBA 4, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): C=CCCn1cc(-c2cc(N)cc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: DGXDBZHHWWZNMQ-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 392.46, ALogP 2.63, HBA 5, HBD 2, PSA 93.35, QED 0.52
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](CC(C)C)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](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: MVOFXBNZZVVTRT-QWMJGUSESA-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 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1755.17
Compound (SMILES): O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1F
InChIKey: BFJCLSVLYSYEGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 353.18, ALogP 3.48, HBA 4, HBD 1, PSA 57.59, QED 0.9
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: ICJGJSLPQBWFGV-FMDGEEDCSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 250.29, ALogP -0.52, HBA 6, HBD 3, PSA 74.08, QED 0.61
Compound (SMILES): CN(C)CCCNc1ccc(NCCCN(C)C)c2c1C(=O)c1ccc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)cc1C2=O
InChIKey: UOXMYXZGJYUAIN-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Poison activity at recombinant human topoisomerase 2beta using pBR322 plasmid as substrate after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 605.76, ALogP 3.85, HBA 9, HBD 3, PSA 127.92, QED 0.19
Compound (SMILES): Nc1cccc(-c2cn(Cc3ccc(-c4cncnc4)cc3)nn2)c1
InChIKey: JCLVDBYSIMIBAX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 55.95 nM (pChEMBL 7.25)
Descriptors: MW 328.38, ALogP 3.03, HBA 6, HBD 1, PSA 82.51, QED 0.58
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccc(Cl)cc1
InChIKey: MKJHGFFSEPSZQD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase class 2 (SINGLE PROTEIN), Synechocystis sp. (strain PCC 6803 / Kazusa)
UniProt: Q55664
Assay: Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 expressed in Escherichia coli BL21 (DE3) using FBP as substrate measured over 5 mins
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.8, ALogP 1.99, HBA 4, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CCC[C@@H](N)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1ccc2c(cnn2C)c1
InChIKey: FXDVBPKWEZJRQJ-LJQANCHMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.51, ALogP 3.31, HBA 7, HBD 1, PSA 105.76, QED 0.51
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(CC(=O)Nc3ncn[nH]3)c2=O)c1
InChIKey: CURFEOMSWYARKR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(A)/oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 438.75, ALogP 2.94, HBA 7, HBD 2, PSA 125.69, QED 0.63
Compound (SMILES): O=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1N1CCCC1
InChIKey: VCBIBVVLZLAVMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.6, ALogP 5.59, HBA 5, HBD 3, PSA 89.18, QED 0.35
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)c3cncn3C)n(CCCNC(=O)OCc3ccccc3)c12
InChIKey: SMTYJTAICXBVGC-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.54, ALogP 2.45, HBA 9, HBD 3, PSA 155.39, QED 0.28
Compound (SMILES): Cc1cccc(NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)n1
InChIKey: YSIMURANJTXICU-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 cYTA48P envelope glycoprotein gp120 infected in human TZM-b1 cells assessed as induction of conformational changes measured after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.42, ALogP 1.75, HBA 4, HBD 3, PSA 83.12, QED 0.73
Compound (SMILES): CCNC(=O)c1cnc2cc(OC)ccc2c1
InChIKey: NGMWZHJWVMRGPE-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 230.27, ALogP 1.99, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2cccs2)nc2ccc(Cl)cc12
InChIKey: ZMOIJNLEECMATK-PKNBQFBNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 400.98, ALogP 5.66, HBA 5, HBD 1, PSA 41.05, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OCC1CC1.O=C(O)C(F)(F)F
InChIKey: SFQXDAZWHCHNTJ-YCBFMBTMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat mu-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 458.6, ALogP 4.57, HBA 4, HBD 3, PSA 84.58, QED 0.42