lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1CCC(N[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-CVSAEHQPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Assays : Briefly, a fixed amount of LSD1 was incubated on ice for 15 minutes, in the absence and/or in the presence of at least eight 3-fold serial dilutions of the respective inhibitor (e.g., from 0 to 75 μM, depending on the inhibitor strength). Tranylcypromine (Biomol International) was used as a control for inhibition. Within the experiment, each concentration of inhibitor was tested in duplicate. After leaving the enzyme interacting with the inhibitor, KM of di-methylated H3-K4 peptide was added to each reaction and the experiment was left for 30 minutes at 37° C. in the dark. The enzymatic reactions were set up in a 50 mM sodium phosphate, pH 7.4 buffer. At the end of the incubation, Amplex® Red reagent and horseradish peroxidase (HPR) solution were added to the reaction according to the recommendations provided by the supplier (Invitrogen), and left to incubate for 5 extra minutes at room temperature in the dark. A 1 μM H2O2 solution was used as a control of the kit efficiency. The conversion of the Amplex® Red reagent to resorufin due to the presence of H2O2 in the assay, was monitored by fluorescence (excitation at 540 nm, emission at 590 nm) using a microplate reader (Infinite 200, Tecan). Arbitrary units were used to measure level of H2O2 produced in the absence and/or in the presence of inhibitor. The maximum demethylase activity of LSD1 was obtained in the absence of inhibitor and corrected for background fluorescence in the absence of LSD1. The IC50 value of each inhibitor was calculated with GraphPad Prism Software. The results presented in Table 1 below show the results of the LSD1 inhibition studies for a number of the Example compounds. In Table 2 the IC50 values for all examples tested in this assay are shown. Parnate (tranylcypromine; i.e., 2-trans phenylcyclopropylamine) was found to have a IC50 value of 35±10 micromolar. The studies show that the compounds of the invention have unexpectedly potent LSD1 inhibition.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
InChIKey: KHQQNXFBTALTQF-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Binding affinity to human partial length CECR2 (P423 to D543 residues) expressed in bacterial expression system after 1 hr by bromoscan assay
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 394.48, ALogP 6.24, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
InChIKey: KHQQNXFBTALTQF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human partial length CREBBP (R1081 to G1197 residues) expressed in bacterial expression system after 1 hr by bromoscan assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.48, ALogP 6.24, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
InChIKey: KHQQNXFBTALTQF-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to human partial length EP300 (A1040 to G1161 residues) expressed in bacterial expression system after 1 hr by bromoscan assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 394.48, ALogP 6.24, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
InChIKey: KHQQNXFBTALTQF-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to human partial length FALZ (S2791 to H2911 residues) expressed in bacterial expression system after 1 hr by bromoscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 6.24, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
InChIKey: KHQQNXFBTALTQF-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Binding affinity to human partial length GCN5L2 (E726 to K837 residues) expressed in bacterial expression system after 1 hr by bromoscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 6.24, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
InChIKey: KHQQNXFBTALTQF-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to human partial length PBRM1 bromodomain 1 (S178 to E291 residues) expressed in bacterial expression system after 1 hr by bromoscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 6.24, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
InChIKey: KHQQNXFBTALTQF-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to human partial length PBRM1 bromodomain 5 (S645 to D766 residues) expressed in bacterial expression system after 1 hr by bromoscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 6.24, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
InChIKey: KHQQNXFBTALTQF-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human partial length PCAF (G715 to D831 residues) expressed in bacterial expression system after 1 hr by bromoscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 6.24, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
InChIKey: KHQQNXFBTALTQF-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to human partial length SMARCA2 (S1377 to Q1486 residues) expressed in bacterial expression system after 1 hr by bromoscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 6.24, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
InChIKey: KHQQNXFBTALTQF-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to human partial length SMARCA4 (A1448 to S1575 residues) expressed in bacterial expression system after 1 hr by bromoscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 6.24, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
InChIKey: KHQQNXFBTALTQF-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Binding affinity to human partial length TAF1 bromodomain 2 (D1521 to D1656 residues) expressed in bacterial expression system after 1 hr by bromoscan assay
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.48, ALogP 6.24, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
InChIKey: KHQQNXFBTALTQF-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZX4
Assay: Binding affinity to human partial length TAF1L bromodomain 2 (Q1523 to D1654 residues) expressed in bacterial expression system after 1 hr by bromoscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 6.24, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
InChIKey: KHQQNXFBTALTQF-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Binding affinity to TRIM24 bromodomain (unknown origin) after 1 hr by bromoscan assay
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 394.48, ALogP 6.24, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
InChIKey: KHQQNXFBTALTQF-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Binding affinity to human partial length TRIM24 (P790 to P977 residues) expressed in bacterial expression system after 1 hr by bromoscan assay
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.48, ALogP 6.24, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
InChIKey: KHQQNXFBTALTQF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Binding affinity to human partial length TRIM33 PHD bromodomain (D882 to A1087 residues) expressed in bacterial expression system after 1 hr by bromoscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 6.24, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
InChIKey: KHQQNXFBTALTQF-UHFFFAOYSA-N
Target: Bromodomain and WD repeat-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSI6
Assay: Binding affinity to human partial length WDR9 bromodomain 2 (A1310 to E1430 residues) expressed in bacterial expression system after 1 hr by bromoscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 6.24, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1ccc2nc(N(C)C)nc(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)c2c1
InChIKey: VUADKHMFOAIMRC-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 508.67, ALogP 5.47, HBA 6, HBD 2, PSA 73.39, QED 0.33
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2F)c(C(C)(C)c2ccccc2Cl)n1
InChIKey: GUQJFTLEMOZJBL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]-24,25-epoxycholesterol from human LXRalpha/RXRalpha expressed in baculovirus infected Sf9 cells by scintillation proximity analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 575.08, ALogP 5.92, HBA 6, HBD 2, PSA 92.42, QED 0.29
Compound (SMILES): Cc1ccc2nc(N3CCCCC3)nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2c1
InChIKey: JHBAUBSENLJBSB-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 9248 nM (pChEMBL 5.03000020980835)
Descriptors: MW 469.56, ALogP 5.93, HBA 5, HBD 2, PSA 70.15, QED 0.37
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-MZGVZZPPSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nAChR by liquid scintillation counting
Measurement: Ki = 4811 nM (pChEMBL 5.320000171661377)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CCC3)c(=O)c12
InChIKey: SWXLTVRELZZXQX-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 452.52, ALogP 4.18, HBA 8, HBD 2, PSA 111.85, QED 0.42
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)CCCCCC(=O)NO)s2)o1
InChIKey: PTMIZOWGQFVIPS-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of N-terminal His6-tagged full length human CDK6/N-terminal GST-tagged recombinant full length human cyclin D3 expressed in baculovirus infected SF21 insect cells using histone H1 as substrate after 2 hrs in presence of [gamma-33P]-ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.56, ALogP 4.12, HBA 8, HBD 3, PSA 117.35, QED 0.23
Compound (SMILES): COc1cccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)c1
InChIKey: OGXAUYJGBCTBHK-VMPITWQZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.39, ALogP 4.8, HBA 3, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): CCc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O.Cl
InChIKey: OUVLFBXUXWZOII-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.55, ALogP 3.62, HBA 7, HBD 2, PSA 75.08, QED 0.66
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)nc(NCCc3ccccn3)nc2c1
InChIKey: FUIUGMVSXLFMNI-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 523.04, ALogP 6.51, HBA 6, HBD 3, PSA 91.83, QED 0.2
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)CCCNC(=N)N)cc2)C(=O)O)c1
InChIKey: SXKPBPZVSACQSN-GOTSBHOMSA-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 572.69, ALogP 1.47, HBA 6, HBD 6, PSA 194.78, QED 0.12
Compound (SMILES): CN(C)c1nc(NCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c2cc(-c3ccc(/C=C/c4ccccc4)cc3)ccc2n1
InChIKey: WDKAQPZREXKZSA-CMDGGOBGSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 > 4512 nM (pChEMBL 5.3460001945495605)
Descriptors: MW 593.71, ALogP 8.54, HBA 5, HBD 2, PSA 70.15, QED 0.16
Compound (SMILES): Cc1ccc2nc(N3C[C@@H](C)N[C@@H](C)C3)nc(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)c2c1
InChIKey: CODWCDWXNSITLV-WMPKNSHKSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1389 nM (pChEMBL 5.860000133514404)
Descriptors: MW 577.78, ALogP 5.59, HBA 7, HBD 3, PSA 85.42, QED 0.25
Compound (SMILES): COc1cc(-c2cnc(C)n2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: HMSPYGGDZVMDBA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.57, ALogP 5.25, HBA 8, HBD 2, PSA 89.78, QED 0.42
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(Cl)c5c(=O)n4C4CC4)c4ncnc(N)c34)cc2s1
InChIKey: UYAVZAVKJKRHPA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 557.04, ALogP 5, HBA 10, HBD 2, PSA 133.61, QED 0.31
Compound (SMILES): CC1(C)SCN(S(=O)(=O)c2ccccc2)[C@@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)CCCCNC(=N)N)cc1)C(=O)O
InChIKey: GZWKOTMJBMBJGF-JTHBVZDNSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 604.76, ALogP 1.93, HBA 7, HBD 6, PSA 194.78, QED 0.11
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc4cc[nH]c4c3)n(-c3ccccc3)c(=O)c12
InChIKey: RSVIKXZONRLYDM-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.54, ALogP 4.49, HBA 8, HBD 3, PSA 118.92, QED 0.34
Compound (SMILES): CNC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4C)c4ncnc(N)c34)cc2s1
InChIKey: YMMURXNDAHCPFJ-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 < 100 nM (pChEMBL 7)
Descriptors: MW 601.7, ALogP 5.41, HBA 10, HBD 3, PSA 145.64, QED 0.24
Compound (SMILES): O=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: JCVIFVYRMKVCDU-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 325.34, ALogP 4.04, HBA 2, HBD 3, PSA 73.32, QED 0.68
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-MZGVZZPPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillation counting
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CCC3)c(=O)c12
InChIKey: SWXLTVRELZZXQX-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 452.52, ALogP 4.18, HBA 8, HBD 2, PSA 111.85, QED 0.42
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccccn2)c1
InChIKey: IQOXVADYZAROMQ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human full length FLAG-tagged PRMT5/human His6-tagged MEP50 expressed in baculovirus-infected Sf9 cells assessed as reduction in tritium incorporation into peptide substrate using human Histone H4 (1 to 15 residues) and [3H]SAM as substrate preincubated with enzyme and H4 for 30 mins followed by [3H]SAM addition and measured after 120 mins by radioactive flashplate assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.48, ALogP 2.9, HBA 4, HBD 2, PSA 65.46, QED 0.68
Compound (SMILES): COc1cc(-c2nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3F)c3ncnc(N)c23)ccc1Cl
InChIKey: QCWQFNBGKLOKTB-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 540.99, ALogP 5.54, HBA 8, HBD 1, PSA 100.85, QED 0.31
Compound (SMILES): COc1cccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)c1
InChIKey: OGXAUYJGBCTBHK-VMPITWQZSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.39, ALogP 4.8, HBA 3, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)CCCNC(=N)N)cc2)C(=O)O)c1
InChIKey: SXKPBPZVSACQSN-GOTSBHOMSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Cell Adhesion Assay : A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins that recognize RGD sequences in ligands. A subset of these was used to generate the very encouraging data about 8 shown above. These cell lines were used to calculate IC50 concentrations for each inhibitor synthesized to rapidly generate structure activity information to drive subsequent modification and synthesis. Inhibitors were evaluated for showing better potency/selectivity in CCl4-induced liver fibrosis.
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 572.69, ALogP 1.47, HBA 6, HBD 6, PSA 194.78, QED 0.12
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: LHCKOUZHHLPSDY-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel alpha1B/alpha2b/beta1b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q8CFG6
Assay: Antagonist activity at rat brain alpha1B/alpha2b/beta1b N-type calcium channel expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 588.84, ALogP 8.44, HBA 3, HBD 1, PSA 43.78, QED 0.24
Compound (SMILES): CCc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: PHMQSJPVTMNLRW-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 536.38, ALogP 4.24, HBA 7, HBD 1, PSA 91.62, QED 0.35
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(Cl)c5c(=O)n4C4CC4)c4ncnc(N)c34)cc2s1
InChIKey: UYAVZAVKJKRHPA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 557.04, ALogP 5, HBA 10, HBD 2, PSA 133.61, QED 0.31
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(C#C[C@@H](C)O)c3c(N)ncnc32)cc2cccc(F)c2c1=O
InChIKey: LOTKJZCODNRXED-MRXNPFEDSA-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 468.49, ALogP 2.94, HBA 8, HBD 2, PSA 111.85, QED 0.39
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc4cc[nH]c4c3)n(-c3ccccc3)c(=O)c12
InChIKey: RSVIKXZONRLYDM-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 476.54, ALogP 4.49, HBA 8, HBD 3, PSA 118.92, QED 0.34
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cnc34)n(C3CC3)c(=O)c12
InChIKey: XKHASMAALGBCSO-LBPRGKRZSA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 360.42, ALogP 3.48, HBA 6, HBD 2, PSA 88.49, QED 0.58
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-MZGVZZPPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillation counting
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COc1cc(-c2nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3F)c3ncnc(N)c23)ccc1Cl
InChIKey: QCWQFNBGKLOKTB-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 540.99, ALogP 5.54, HBA 8, HBD 1, PSA 100.85, QED 0.31
Compound (SMILES): COc1cccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)c1
InChIKey: OGXAUYJGBCTBHK-VMPITWQZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.39, ALogP 4.8, HBA 3, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: LHCKOUZHHLPSDY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b (PROTEIN COMPLEX), Homo sapiens
UniProt: P54289
Assay: Antagonist activity at alpha1C/alpha2delta/beta1b L-type calcium channel (unknown origin) expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.84, ALogP 8.44, HBA 3, HBD 1, PSA 43.78, QED 0.24
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(C#C[C@@H](C)O)c3c(N)ncnc32)cc2cccc(F)c2c1=O
InChIKey: LOTKJZCODNRXED-MRXNPFEDSA-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 468.49, ALogP 2.94, HBA 8, HBD 2, PSA 111.85, QED 0.39
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: VURDNNVAYZDGDK-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of His-tagged GST-fused human HDAC3/NcoR2 expressed in sf9 cells using acetyl-lysine tripeptide as substrate preincubated for 10 mins followed by substrate addition and shaken for 5 secs and measured over 30 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.55, ALogP 4.21, HBA 6, HBD 3, PSA 83.28, QED 0.42
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc4cc[nH]c4c3)n(-c3ccccc3)c(=O)c12
InChIKey: RSVIKXZONRLYDM-KRWDZBQOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 476.54, ALogP 4.49, HBA 8, HBD 3, PSA 118.92, QED 0.34
Compound (SMILES): Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C(N)=O)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1
InChIKey: LCAJLWIUDOBMSE-XRHLQHRESA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydrolysis after 15 mins
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 552.64, ALogP 4.7, HBA 7, HBD 4, PSA 152.67, QED 0.29
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-MZGVZZPPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR by liquid scintillation counting
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: LHCKOUZHHLPSDY-UHFFFAOYSA-N
Target: Voltage-dependent P/Q-type calcium channel alpha1A/alpha2delta/beta1b (PROTEIN COMPLEX), Homo sapiens
UniProt: P54289
Assay: Antagonist activity at alpha1A/alpha2delta/beta1b P/Q-type calcium channel (unknown origin) expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 7592 nM (pChEMBL 5.119999885559082)
Descriptors: MW 588.84, ALogP 8.44, HBA 3, HBD 1, PSA 43.78, QED 0.24
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-MZGVZZPPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COc1cc(-c2cnc(C)n2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: HMSPYGGDZVMDBA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 445.57, ALogP 5.25, HBA 8, HBD 2, PSA 89.78, QED 0.42
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-MZGVZZPPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 expressed in human SH-EP1 cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-MZGVZZPPSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Agonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-MZGVZZPPSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): O=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: JCVIFVYRMKVCDU-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 325.34, ALogP 4.04, HBA 2, HBD 3, PSA 73.32, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: LHCKOUZHHLPSDY-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel alpha1B/alpha2b/beta1b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat brain alpha1B/alpha2b/beta1b N-type calcium channel expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 588.84, ALogP 8.44, HBA 3, HBD 1, PSA 43.78, QED 0.24
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: LHCKOUZHHLPSDY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13936
Assay: Antagonist activity at alpha1C/alpha2delta/beta1b L-type calcium channel (unknown origin) expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.84, ALogP 8.44, HBA 3, HBD 1, PSA 43.78, QED 0.24
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: LHCKOUZHHLPSDY-UHFFFAOYSA-N
Target: Voltage-dependent P/Q-type calcium channel alpha1A/alpha2delta/beta1b (PROTEIN COMPLEX), Homo sapiens
UniProt: O00555
Assay: Antagonist activity at alpha1A/alpha2delta/beta1b P/Q-type calcium channel (unknown origin) expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 7592 nM (pChEMBL 5.119999885559082)
Descriptors: MW 588.84, ALogP 8.44, HBA 3, HBD 1, PSA 43.78, QED 0.24
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-MZGVZZPPSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Agonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-MZGVZZPPSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-MZGVZZPPSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Agonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-MZGVZZPPSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): C[C@H](Nc1ncc(F)c(N2C(=O)OCC23CCCC3)n1)c1ccc(Oc2ccccc2)cc1
InChIKey: CXOSLOJKAMXJKJ-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: LC-MS Biochemical Assay: Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a product of the NADPH-dependent alpha-KG reduction reaction.More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction volume of 30 uL and the following assay buffer conditions: 50 mM HEPES pH 7.4, 10 mM MgCl2, 50 mM KCl, 1 mM DTT, 0.02% BSA, 5 uM NADPH and 100 uM alpha-KG.The final reaction mixture contained 3.3% DMSO and inhibitors with concentrations ranging 0.02-50 uM. The IDH1 enzyme was used at a final concentration of 0.25 nM. Following 45 minutes incubation, the reaction mixtures were quenched by the addition of 10 uL of 16% formic acid containing 800 nM of 5-carbon labeled 13C-2-HG). The protein was then precipitated by the addition of 2.5 volumes of acetonitrile followed by centrifugation (3000xg, 20 minutes).
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 448.5, ALogP 5.85, HBA 6, HBD 1, PSA 76.58, QED 0.51
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(NCC2CCCCC2)n1
InChIKey: NWIDNZJLHAVRHA-CQSZACIVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: LC-MS Biochemical Assay: Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a product of the NADPH-dependent alpha-KG reduction reaction.More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction volume of 30 uL and the following assay buffer conditions: 50 mM HEPES pH 7.4, 10 mM MgCl2, 50 mM KCl, 1 mM DTT, 0.02% BSA, 5 uM NADPH and 100 uM alpha-KG.The final reaction mixture contained 3.3% DMSO and inhibitors with concentrations ranging 0.02-50 uM. The IDH1 enzyme was used at a final concentration of 0.25 nM. Following 45 minutes incubation, the reaction mixtures were quenched by the addition of 10 uL of 16% formic acid containing 800 nM of 5-carbon labeled 13C-2-HG). The protein was then precipitated by the addition of 2.5 volumes of acetonitrile followed by centrifugation (3000xg, 20 minutes).
Measurement: IC50 = 2913 nM (pChEMBL 5.539999961853027)
Descriptors: MW 318.42, ALogP 3.45, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@H]2c2ccccc2)n1)c1ccc(Br)cc1
InChIKey: VIOREULSUMKEOO-KSSFIOAISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: LC-MS Biochemical Assay: Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a product of the NADPH-dependent alpha-KG reduction reaction.More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction volume of 30 uL and the following assay buffer conditions: 50 mM HEPES pH 7.4, 10 mM MgCl2, 50 mM KCl, 1 mM DTT, 0.02% BSA, 5 uM NADPH and 100 uM alpha-KG.The final reaction mixture contained 3.3% DMSO and inhibitors with concentrations ranging 0.02-50 uM. The IDH1 enzyme was used at a final concentration of 0.25 nM. Following 45 minutes incubation, the reaction mixtures were quenched by the addition of 10 uL of 16% formic acid containing 800 nM of 5-carbon labeled 13C-2-HG). The protein was then precipitated by the addition of 2.5 volumes of acetonitrile followed by centrifugation (3000xg, 20 minutes).
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 439.31, ALogP 5.11, HBA 5, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCn4cnnc4C3)cc2)n1
InChIKey: YRIUSBGPCZUBPA-FXAWDEMLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: LC-MS Biochemical Assay: Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a product of the NADPH-dependent alpha-KG reduction reaction.More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction volume of 30 uL and the following assay buffer conditions: 50 mM HEPES pH 7.4, 10 mM MgCl2, 50 mM KCl, 1 mM DTT, 0.02% BSA, 5 uM NADPH and 100 uM alpha-KG.The final reaction mixture contained 3.3% DMSO and inhibitors with concentrations ranging 0.02-50 uM. The IDH1 enzyme was used at a final concentration of 0.25 nM. Following 45 minutes incubation, the reaction mixtures were quenched by the addition of 10 uL of 16% formic acid containing 800 nM of 5-carbon labeled 13C-2-HG). The protein was then precipitated by the addition of 2.5 volumes of acetonitrile followed by centrifugation (3000xg, 20 minutes).
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 462.56, ALogP 3.24, HBA 9, HBD 1, PSA 101.3, QED 0.57
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C)C(C)(C)C3)c(F)c2)n1
InChIKey: VNTDYDNOVYQSFZ-PGRDOPGGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: LC-MS Biochemical Assay: Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a product of the NADPH-dependent alpha-KG reduction reaction.More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction volume of 30 uL and the following assay buffer conditions: 50 mM HEPES pH 7.4, 10 mM MgCl2, 50 mM KCl, 1 mM DTT, 0.02% BSA, 5 uM NADPH and 100 uM alpha-KG.The final reaction mixture contained 3.3% DMSO and inhibitors with concentrations ranging 0.02-50 uM. The IDH1 enzyme was used at a final concentration of 0.25 nM. Following 45 minutes incubation, the reaction mixtures were quenched by the addition of 10 uL of 16% formic acid containing 800 nM of 5-carbon labeled 13C-2-HG). The protein was then precipitated by the addition of 2.5 volumes of acetonitrile followed by centrifugation (3000xg, 20 minutes).
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 484.62, ALogP 4.3, HBA 7, HBD 1, PSA 73.83, QED 0.63
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C)CC3)c(F)c2)n1
InChIKey: SWZRRQKQLVMABW-LAUBAEHRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: LC-MS Biochemical Assay: Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a product of the NADPH-dependent alpha-KG reduction reaction.More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction volume of 30 uL and the following assay buffer conditions: 50 mM HEPES pH 7.4, 10 mM MgCl2, 50 mM KCl, 1 mM DTT, 0.02% BSA, 5 uM NADPH and 100 uM alpha-KG.The final reaction mixture contained 3.3% DMSO and inhibitors with concentrations ranging 0.02-50 uM. The IDH1 enzyme was used at a final concentration of 0.25 nM. Following 45 minutes incubation, the reaction mixtures were quenched by the addition of 10 uL of 16% formic acid containing 800 nM of 5-carbon labeled 13C-2-HG). The protein was then precipitated by the addition of 2.5 volumes of acetonitrile followed by centrifugation (3000xg, 20 minutes).
Measurement: IC50 = 191.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 456.57, ALogP 3.52, HBA 7, HBD 1, PSA 73.83, QED 0.68
Compound (SMILES): CC1CN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC(C)N1
InChIKey: FRWYZGGZICZWEB-UEWYOLLUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: LC-MS Biochemical Assay: Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a product of the NADPH-dependent alpha-KG reduction reaction.More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction volume of 30 uL and the following assay buffer conditions: 50 mM HEPES pH 7.4, 10 mM MgCl2, 50 mM KCl, 1 mM DTT, 0.02% BSA, 5 uM NADPH and 100 uM alpha-KG.The final reaction mixture contained 3.3% DMSO and inhibitors with concentrations ranging 0.02-50 uM. The IDH1 enzyme was used at a final concentration of 0.25 nM. Following 45 minutes incubation, the reaction mixtures were quenched by the addition of 10 uL of 16% formic acid containing 800 nM of 5-carbon labeled 13C-2-HG). The protein was then precipitated by the addition of 2.5 volumes of acetonitrile followed by centrifugation (3000xg, 20 minutes).
Measurement: IC50 = 1373 nM (pChEMBL 5.860000133514404)
Descriptors: MW 452.6, ALogP 3.81, HBA 7, HBD 2, PSA 82.62, QED 0.66