lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(N[C@H](C)c3ccc(NC(=O)c4ccc(Cl)nc4)cc3)nc(N(C)C)nc2c1
InChIKey: FDVIIYLZXNBDQS-MRXNPFEDSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 460.97, ALogP 5.48, HBA 6, HBD 2, PSA 83.04, QED 0.37
Compound (SMILES): CN(C)CCOc1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)cc1
InChIKey: SJFVFISZPLTGLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged CDK2/recombinant full-length human N-terminal GST-tagged cyclin E using fluorescein-QSPKKG-CONH2 as substrate after 60 mins by off-chip mobility shift assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.45, ALogP 3.5, HBA 7, HBD 1, PSA 68.1, QED 0.53
Compound (SMILES): O=C(CCCCNC1=NCCN1)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: NBFYQDLZBZGXPB-ZEQRLZLVSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 584.7, ALogP 1.31, HBA 8, HBD 5, PSA 169.3, QED 0.22
Compound (SMILES): CC(C)[C@@H]1CNC(=O)c2cc3c[nH]/c(=N/c4ccc(N5CCNCC5)cn4)nc3n21
InChIKey: JKNBNAZZNVQNBP-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Kinase Enzymatic Assay: Kinase enzymatic reactions were performed in 384-well microplates using a 12-channel Caliper LabChip instrument as a detection device. The enzymatic phosphorylation of a peptide results in a change in net charge, enabling electrophoretic separation of product from substrate. As substrate and product are separated, two peaks of fluorescence are observed. Change in the relative fluorescence intensity of the substrate and product peaks is the parameter measured, reflecting enzyme activity. In the presence of an inhibitor, the ratio between product and substrate is altered. The signal of the product decreases, while the signal of the substrate increases.For the measurement of CDK2/cyclinE activity, enzyme (0.22 nM) was incubated with 100 mM ATP and the phosphoacceptor substrate peptide (1 mM) for one hour. For the measurement of CDK4/CyclinD activity, enzyme (0.85 nM) was incubated with 200 mM ATP and the phosphoacceptor substrate peptide (1 mM) for three hours. Potential inhibitor compounds (as HCl salts) were tested using 12-point dose response curves in single point at the Km for ATP.
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.49, ALogP 1.34, HBA 7, HBD 3, PSA 103.23, QED 0.61
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nn2ccc(F)c2c(=O)n1-c1ccccc1
InChIKey: HSXMOBQNHPGHCX-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His6-tagged PI3K p110delta/human p85alpha expressed in baculovirus infected sf21 cells using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 390.38, ALogP 2.04, HBA 9, HBD 2, PSA 126.92, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(O[C@@H]4C[C@@H](COS(N)(=O)=O)[C@@H](O)C4)c3[nH]2)c2ccccc12
InChIKey: IXAJOKQYURZCQX-KSMMKXTCSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 498.57, ALogP 1.98, HBA 9, HBD 3, PSA 156.55, QED 0.35
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(I)ccc2n1
InChIKey: OTSATXCTGPMHFD-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 541.37, ALogP 5.3, HBA 5, HBD 2, PSA 70.15, QED 0.32
Compound (SMILES): COc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: LIWBWRJYFSMOMK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 522.54, ALogP 4.59, HBA 9, HBD 2, PSA 121.08, QED 0.34
Compound (SMILES): COC(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIKey: MEVNCKOAEZKXHF-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3K p110beta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 426.48, ALogP 0.56, HBA 10, HBD 1, PSA 122.83, QED 0.74
Compound (SMILES): CN1CCc2c(cccc2OCC(=O)NCC(O)CN2CCc3ccccc3C2)C1
InChIKey: ZZKVUCNLXVGLLG-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 409.53, ALogP 1.59, HBA 5, HBD 2, PSA 65.04, QED 0.73
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4F)oc23)[C@H](O)C1
InChIKey: MADUTGUALSLNOW-YVEFUNNKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length C-terminal His6-tagged CDK2/N-terminal GST-tagged cyclin A using histone H1 as substrate after 10 mins by [gamma-32P]ATP based binding assay
Measurement: IC50 = 356.5 nM (pChEMBL 6.449999809265137)
Descriptors: MW 385.39, ALogP 2.79, HBA 6, HBD 3, PSA 94.14, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4C(=O)O)ccc3o2)cc1
InChIKey: INRTVDROQCXLEM-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 593.6, ALogP 4.49, HBA 8, HBD 4, PSA 192.97, QED 0.19
Compound (SMILES): COc1cc(-c2nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)ccc1Cl
InChIKey: HWQYWARMKZRDHI-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.02, ALogP 5.71, HBA 8, HBD 1, PSA 100.85, QED 0.3
Compound (SMILES): Cn1ncc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)ncn3)cc21
InChIKey: VOJDZJGLSUFEGA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 414.51, ALogP 2.86, HBA 7, HBD 2, PSA 79.1, QED 0.51
Compound (SMILES): O[C@@H](COc1cccc(CNC2CCCC2)c1)CN1CCc2ccccc2C1
InChIKey: FLMRMYVIIGZJSM-HSZRJFAPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 380.53, ALogP 3.52, HBA 4, HBD 2, PSA 44.73, QED 0.74
Compound (SMILES): CN1CCC[C@H]1COc1cc(O)cc(C#CCCCCO)c1
InChIKey: BOJVQTHQAYWLPO-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubation with [3H]-epibatine by liquid scintillation counting analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 303.4, ALogP 2.38, HBA 4, HBD 2, PSA 52.93, QED 0.63
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3C(N)=O)n(C3CC3)c(=O)c12
InChIKey: GXJSOAWQXDTDMG-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 2.29, HBA 7, HBD 3, PSA 128.92, QED 0.62
Compound (SMILES): C/C=C/c1ccc2nc(N(C)C)nc(NCc3ccc(C(=O)Nc4ccc(F)cc4)cc3)c2c1
InChIKey: WLBYUHHEOYDONA-SNAWJCMRSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 455.54, ALogP 5.73, HBA 5, HBD 2, PSA 70.15, QED 0.37
Compound (SMILES): Cc1ccc2nc(N3CCC(N4CCCC4)CC3)nc(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)c2c1
InChIKey: JYCJFPNHRMLHDX-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 617.84, ALogP 6.47, HBA 7, HBD 2, PSA 76.63, QED 0.22
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)Nc3ccc(-c4nc5cc(NS(=O)(=O)c6ccc7oc(=O)ccc7c6)ccc5o4)cc3)ccc2o1
InChIKey: MMVGIVQETRTPBS-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by fluorescence based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 641.64, ALogP 5.31, HBA 10, HBD 2, PSA 178.79, QED 0.22
Compound (SMILES): OC(COc1cccc(C2=CCCCC2)c1)CN1CCc2ccccc2C1
InChIKey: VWANYAGFTZECAS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 363.5, ALogP 4.44, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): Cc1ccc2nc(N3CCCC3)nc(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)c2c1
InChIKey: HKSDCISEGHSAGG-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 534.71, ALogP 6, HBA 6, HBD 2, PSA 73.39, QED 0.29
Compound (SMILES): Cn1ncc2cc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)ccc21
InChIKey: HIZGCKWNKSVHDJ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 413.52, ALogP 4.04, HBA 5, HBD 1, PSA 50.52, QED 0.52
Compound (SMILES): CC(=O)Nc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIKey: ZKPCKUGHOZXXON-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 367.45, ALogP 1.79, HBA 4, HBD 3, PSA 81.67, QED 0.73
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]nc(C#N)c34)n(-c3ccccc3)c(=O)c12
InChIKey: OASPCLUMEHMUQH-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 4.01, HBA 7, HBD 2, PSA 112.28, QED 0.45
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cc(C)cc(C)c2n1
InChIKey: WXERZXUWPZGDIH-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1715 nM (pChEMBL 5.769999980926514)
Descriptors: MW 446.94, ALogP 5.2, HBA 6, HBD 3, PSA 91.83, QED 0.35
Compound (SMILES): N#Cc1c(N)ncnc1NC(CC(F)(F)F)c1nn2cccc2c(=O)n1-c1ccccc1
InChIKey: XDNAVNZQJUPKNP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His6-tagged PI3K p110delta/human p85alpha expressed in baculovirus infected sf21 cells using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 440.39, ALogP 2.83, HBA 9, HBD 2, PSA 126.92, QED 0.49
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Oc2cc(OCc3ccc4ccccc4c3)ncn2)C[C@@H]1O
InChIKey: HRSCTJKWHYEIEF-OTWHNJEPSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.5, ALogP 1.95, HBA 8, HBD 2, PSA 133.86, QED 0.54
Compound (SMILES): Cn1cnc2ccc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21
InChIKey: KDJMIAKLQTYCGG-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 414.51, ALogP 2.86, HBA 7, HBD 2, PSA 79.1, QED 0.51
Compound (SMILES): Cc1cccc2cc(Cn3nc(C(N)=O)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIKey: DBXZJNHWJCEVEU-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 425.45, ALogP 2.17, HBA 8, HBD 2, PSA 134.71, QED 0.45
Compound (SMILES): Cn1cnc2ccc(N3CCCC(OCC(O)CN4CCc5ccccc5C4)C3)cc21
InChIKey: GPPPCBKYZYPRDR-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 420.56, ALogP 2.98, HBA 6, HBD 1, PSA 53.76, QED 0.66
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(-c3cc4ccccc4o3)cc2n1
InChIKey: CHWDFATUFMGIJS-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2952 nM (pChEMBL 5.53000020980835)
Descriptors: MW 531.59, ALogP 7.11, HBA 6, HBD 2, PSA 83.29, QED 0.23
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)c2ccccc2n1
InChIKey: XYJBYBBBGUHPTG-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 4317 nM (pChEMBL 5.369999885559082)
Descriptors: MW 430.49, ALogP 5.09, HBA 5, HBD 3, PSA 82.18, QED 0.4
Compound (SMILES): O=C(COc1cccc2c1CNCC2)NCC(O)CN1CCc2ccccc2C1
InChIKey: WXZGKBGEDPBBPB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 395.5, ALogP 1.25, HBA 5, HBD 3, PSA 73.83, QED 0.66
Compound (SMILES): CO[C@H]1Cc2ccccc2[C@H]1Nc1cc(N[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)ncn1
InChIKey: PPTYEHSQACRRCP-BXNDMCELSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 449.53, ALogP 0.97, HBA 9, HBD 4, PSA 148.69, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CN)c3)s2)nn1
InChIKey: MRIPHLQRWVIDPS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.55, ALogP 2.49, HBA 8, HBD 3, PSA 135.78, QED 0.41
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1ccc(CCCCc2nnc(NC(=O)C(OC(=O)Cc3cccc(Cl)c3)c3cccc(Cl)c3)s2)nn1
InChIKey: AMHLRAQGBWWVND-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Recombinant Enzyme Assay: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH. Enzyme solution was prepared (50 mM Tris-HCl pH 8.0, 0.2 mM EDTA, 150 mM K2HPO4, 0.1 mg/ml BSA, 1 mM DTT, 10 ppm antifoam, 4 units/ml GDH, 4 mM adenosine diphosphate, and 4 nM GAC) and 50 μL added to a 96-well half area clear plate (Corning #3695). Compound (2 μL) was added to give a final DMSO concentration of 2% at 2× the desired concentration of compound. The enzyme/compound mix was sealed with sealing foil (USA Scientific) and allowed to incubate, with mild agitation, for 60 minutes at 20° C. Enzymatic reaction was started with the addition of 50 μL of substrate solution (50 mM Tris-HCl pH 8.0, 0.2 mM EDTA, 150 mM K2HPO4, 0.1 mg/ml BSA, 1 mM DTT, 20 mM L-glutamine, 2 mM NAD+, and 10 ppm antifoam) and read in a Molecular Devices M5 plate reader at 20° C. The plate reader was configured to read absorbance (λ=340 nm) in kinetic mode for 15 minutes. Data was recorded as milli-absorbance units per minute and slopes were compared to a control compound and a DMSO-only control on the same plate. Compounds with slopes less than the DMSO control were considered inhibitors and plate variability was assessed using the control compound.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 724.07, ALogP 7.5, HBA 9, HBD 2, PSA 136.06, QED 0.09
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)C(O)c4cccc(Cl)c4)s3)nn2)c1
InChIKey: FLMYUBIYQAXHGU-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 567.07, ALogP 4.41, HBA 9, HBD 3, PSA 139.22, QED 0.21
Compound (SMILES): CCOC(=O)NC(C)c1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1
InChIKey: NRPUTWLJFDNEQN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 601.73, ALogP 5.06, HBA 9, HBD 3, PSA 148.09, QED 0.17
Compound (SMILES): CNc1nn2c(C)c(CCC(=O)N(C)CCN(C)C)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: SUBOUNLJPNVPJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 472.62, ALogP 2.17, HBA 8, HBD 1, PSA 99.91, QED 0.51
Compound (SMILES): CNc1nn2c(C)c(CCC(=O)N(C)CCCN(C)C)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: OZDJQCXGSMJMAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 486.64, ALogP 2.56, HBA 8, HBD 1, PSA 99.91, QED 0.47
Compound (SMILES): CNc1nn2c(C)c(CCC(=O)N3CCN(C)CC3)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: VPQBBCSZQUYDLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 470.6, ALogP 1.93, HBA 8, HBD 1, PSA 99.91, QED 0.59
Compound (SMILES): CN1CCCC1CCN1CCOc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: YIEYZIOGVYDXMB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Assay: Recombinant human inducible NOS (iNOS) was produced in Baculovirus-infected Sf9 cells (ALEXIS). In a radiometric method, NO synthase activity was determined by measuring the conversion of [3H]L-arginine to [3H]L-citrulline. To measure iNOS, 10 uL of enzyme was added to 100 uL of 100 mM HEPES, pH=7.4, containing 1 mM CaCl2, 1 mM EDTA, 1 mM dithiothreitol, 1 uM FMN, 1 uM FAD, 10 uM tetrahydrobiopterin, 120 uM NADPH, and 100 nM CaM. To measure enzyme inhibition, a 15 uL solution of a test substance was added to the enzyme assay solution, followed by a pre-incubation time of 15 min at RT. The reaction was initiated by addition of 20 uL L-arginine containing 0.25 uCi of [3H] arginine/mL and 24 uM L-arginine. The total volume of the reaction mixture was 150 uL in every well.
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 370.52, ALogP 3.47, HBA 5, HBD 1, PSA 54.09, QED 0.65
Compound (SMILES): N/C(=N\c1ccc2c(c1)OCCN2CCN1CCCC1)c1cccs1
InChIKey: NROWQKJIUNKMFX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.49, ALogP 3.08, HBA 5, HBD 1, PSA 54.09, QED 0.66
Compound (SMILES): CN(C)CCN1C(=O)COc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: CRJHJFJTZNXGPF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 344.44, ALogP 2.07, HBA 5, HBD 1, PSA 71.16, QED 0.67
Compound (SMILES): CN(C)CCN1CCOc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: LVLXDRARRDWIKO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 330.46, ALogP 2.55, HBA 5, HBD 1, PSA 54.09, QED 0.68
Compound (SMILES): CCNCCN1CCOc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: SVSDOBDCHUJTMR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Assay: Recombinant human inducible NOS (iNOS) was produced in Baculovirus-infected Sf9 cells (ALEXIS). In a radiometric method, NO synthase activity was determined by measuring the conversion of [3H]L-arginine to [3H]L-citrulline. To measure iNOS, 10 uL of enzyme was added to 100 uL of 100 mM HEPES, pH=7.4, containing 1 mM CaCl2, 1 mM EDTA, 1 mM dithiothreitol, 1 uM FMN, 1 uM FAD, 10 uM tetrahydrobiopterin, 120 uM NADPH, and 100 nM CaM. To measure enzyme inhibition, a 15 uL solution of a test substance was added to the enzyme assay solution, followed by a pre-incubation time of 15 min at RT. The reaction was initiated by addition of 20 uL L-arginine containing 0.25 uCi of [3H] arginine/mL and 24 uM L-arginine. The total volume of the reaction mixture was 150 uL in every well.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.46, ALogP 2.59, HBA 5, HBD 2, PSA 62.88, QED 0.49
Compound (SMILES): CNCCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: RCCUTHJBDBDXNI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 332.5, ALogP 2.92, HBA 5, HBD 2, PSA 53.65, QED 0.65
Compound (SMILES): CN(C)CCN1CCOc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: WKVNASUFBKWTKO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Assay: Recombinant human inducible NOS (iNOS) was produced in Baculovirus-infected Sf9 cells (ALEXIS). In a radiometric method, NO synthase activity was determined by measuring the conversion of [3H]L-arginine to [3H]L-citrulline. To measure iNOS, 10 uL of enzyme was added to 100 uL of 100 mM HEPES, pH=7.4, containing 1 mM CaCl2, 1 mM EDTA, 1 mM dithiothreitol, 1 uM FMN, 1 uM FAD, 10 uM tetrahydrobiopterin, 120 uM NADPH, and 100 nM CaM. To measure enzyme inhibition, a 15 uL solution of a test substance was added to the enzyme assay solution, followed by a pre-incubation time of 15 min at RT. The reaction was initiated by addition of 20 uL L-arginine containing 0.25 uCi of [3H] arginine/mL and 24 uM L-arginine. The total volume of the reaction mixture was 150 uL in every well.
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 330.46, ALogP 2.55, HBA 5, HBD 1, PSA 54.09, QED 0.68
Compound (SMILES): CNCCN1CCOc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: NJZGBYNRVNNPQI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 316.43, ALogP 2.2, HBA 5, HBD 2, PSA 62.88, QED 0.66
Compound (SMILES): N/C(=N\c1ccc2c(c1)SCCN2CCN1CCCC1)c1cccs1
InChIKey: QEUNBGXPNAFUMV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 372.56, ALogP 3.79, HBA 5, HBD 1, PSA 44.86, QED 0.64
Compound (SMILES): CN(C)CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: PMMNCRXDSHGJQU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 346.53, ALogP 3.26, HBA 5, HBD 1, PSA 44.86, QED 0.67
Compound (SMILES): CN1CCCC1CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: IXAGWAZITAGGPU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 386.59, ALogP 4.18, HBA 5, HBD 1, PSA 44.86, QED 0.62
Compound (SMILES): N/C(=N\c1ccc2c(c1)SCCN2CCN1CCCCC1)c1cccs1
InChIKey: CMQUGJAEZYYASW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.59, ALogP 4.18, HBA 5, HBD 1, PSA 44.86, QED 0.62
Compound (SMILES): CCN(CC)CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: KVJVXERVBNBTLK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.58, ALogP 4.04, HBA 5, HBD 1, PSA 44.86, QED 0.59
Compound (SMILES): N/C(=N\c1ccc2c(c1)SCCN2CCNCCO)c1cccs1
InChIKey: SABGANXHPJUUAK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 362.52, ALogP 2.28, HBA 6, HBD 3, PSA 73.88, QED 0.4
Compound (SMILES): CN(CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21)CC(=O)O
InChIKey: GBISUSYSGDLKKW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 390.53, ALogP 2.71, HBA 6, HBD 2, PSA 82.16, QED 0.56
Compound (SMILES): N/C(=N\c1ccc2c(c1)SCCN2CCN1CCC[C@H]1C(=O)O)c1cccs1
InChIKey: GIHALEPUTQOSAI-INIZCTEOSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 416.57, ALogP 3.25, HBA 6, HBD 2, PSA 82.16, QED 0.56
Compound (SMILES): CN(C)CCN1CCSc2cc(/N=C(\N)c3ccco3)ccc21
InChIKey: AODJXFIMYZDDMM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 330.46, ALogP 2.79, HBA 5, HBD 1, PSA 58, QED 0.67
Compound (SMILES): CNCCN1CCSc2cc(/N=C(\N)c3ccco3)ccc21
InChIKey: BJGPKICVFJPRCS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 316.43, ALogP 2.45, HBA 5, HBD 2, PSA 66.79, QED 0.65
Compound (SMILES): N/C(=N\c1ccc2c(c1)SCCN2CCCN1CCCC1)c1cccs1
InChIKey: BGBNFKIRYIGAMV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Assay: Recombinant human inducible NOS (iNOS) was produced in Baculovirus-infected Sf9 cells (ALEXIS). In a radiometric method, NO synthase activity was determined by measuring the conversion of [3H]L-arginine to [3H]L-citrulline. To measure iNOS, 10 uL of enzyme was added to 100 uL of 100 mM HEPES, pH=7.4, containing 1 mM CaCl2, 1 mM EDTA, 1 mM dithiothreitol, 1 uM FMN, 1 uM FAD, 10 uM tetrahydrobiopterin, 120 uM NADPH, and 100 nM CaM. To measure enzyme inhibition, a 15 uL solution of a test substance was added to the enzyme assay solution, followed by a pre-incubation time of 15 min at RT. The reaction was initiated by addition of 20 uL L-arginine containing 0.25 uCi of [3H] arginine/mL and 24 uM L-arginine. The total volume of the reaction mixture was 150 uL in every well.
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.59, ALogP 4.18, HBA 5, HBD 1, PSA 44.86, QED 0.6
Compound (SMILES): CN(C)CCCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: AIXCRSGMKMJRRJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 360.55, ALogP 3.65, HBA 5, HBD 1, PSA 44.86, QED 0.63