lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C
InChIKey: WGNWEPPRWQKSKI-AIEDFZFUSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Reversible inhibition of CYP2B6 in human liver microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.5, ALogP 1.07, HBA 6, HBD 3, PSA 140.63, QED 0.51
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccccc1
InChIKey: ITTXKNUVPPNQFN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin) assessed as reduction in ATP hydrolysis by AMP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.34, ALogP 2.09, HBA 5, HBD 0, PSA 46.32, QED 0.73
Compound (SMILES): [2H]C1([2H])CC(c2cn3ncnc3cc2Cl)CC([2H])([2H])N1S(=O)(=O)c1cnc(C)o1
InChIKey: URAUBDCJGRESTK-CQOLUAMGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.85, ALogP 2.25, HBA 7, HBD 0, PSA 93.6, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: PJWGACMFBZFAPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 557.57, ALogP 3.24, HBA 6, HBD 3, PSA 146.87, QED 0.35
Compound (SMILES): N#Cc1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1-c1cnn(CC(F)(F)F)c1
InChIKey: YRMCFRAIIGMZRN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of C-terminal 6-His tagged recombinant full-length human CDK7/recombinant full-length human Cyclin H/N-terminal GST-tagged recombinant full-length human MAT1 expressed in baculovirus infected Sf21 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 492.49, ALogP 2.43, HBA 9, HBD 1, PSA 129.69, QED 0.56
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: AVUXLVYBASDKOX-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 505.55, ALogP 2.22, HBA 8, HBD 2, PSA 120.3, QED 0.38
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3F)ccc12
InChIKey: PPCVYOIHJUDHNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 440.84, ALogP 2.56, HBA 6, HBD 2, PSA 128.7, QED 0.59
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: GNBHJTYIJMLFLC-XMMPIXPASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured at 15 secs interval for 20 mins by fluorescence assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 561.58, ALogP 4.08, HBA 5, HBD 3, PSA 115.81, QED 0.3
Compound (SMILES): c1ccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc1
InChIKey: GYUNRLZOSIBOCG-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 355.44, ALogP 4.57, HBA 4, HBD 1, PSA 41.3, QED 0.58
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCNCC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: RDWRDUFEWMSPGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD2 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 611.77, ALogP 4.53, HBA 9, HBD 3, PSA 122.94, QED 0.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LKGYQUQHVGIHMG-LDBQJEKASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Partial agonist activity at C-terminal HA-tagged human MC1-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1247.52
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCCCC4)c3)n2)CC1
InChIKey: WLZKCCYFHBISQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 HERE Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Cama Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 472.54, ALogP 3.7, HBA 7, HBD 1, PSA 93.01, QED 0.71
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccccc3OCC3CC3)c2o1
InChIKey: FZFLGRAVZYFGBB-QGZVFWFLSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 BD1 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 485.61, ALogP 3.05, HBA 7, HBD 0, PSA 84.99, QED 0.51
Compound (SMILES): Cc1nc2sc3c(NC4CC4)nncc3c2c(C)c1Cl.Cl
InChIKey: AXMIOJUDTQWVBZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 304.81, ALogP 4.08, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCCC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BWVHAZIIKXCXDT-BKFCSZODSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Partial agonist activity at C-terminal HA-tagged human MC1-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1246.53
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccc(NC(N)=O)cc5)coc4c3)cc2)CC1
InChIKey: UVOJVOHBYLNVCM-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 427.51, ALogP 4.4, HBA 5, HBD 2, PSA 87.63, QED 0.5
Compound (SMILES): c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1
InChIKey: LDBDZEBZXYQPTJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 1013 nM (pChEMBL 5.989999771118164)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): C/C(=N\N=c1/[nH]c2cc(F)c(F)cc2n1C)c1ccc(F)cn1
InChIKey: QPBNFTTUAKVEKN-ODCIPOBUSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00395
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 319.29, ALogP 2.64, HBA 4, HBD 1, PSA 58.33, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccnc6[nH]ccc56)coc4c3)cc2)CC1
InChIKey: KVLSZJPFQDRDPI-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.49, ALogP 4.79, HBA 5, HBD 1, PSA 61.19, QED 0.46
Compound (SMILES): O=C(O)CCCSc1nc(Nc2ccc(C3CC3)c3ccccc23)c2sccc2n1
InChIKey: QCYFDOOWTYKXND-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes measured after 40 mins incubation by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.57, ALogP 6.42, HBA 6, HBD 2, PSA 75.11, QED 0.19
Compound (SMILES): Cc1nc2oc3c(NC4CC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: PSYRZNJHKGGCAB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 288.74, ALogP 3.62, HBA 5, HBD 1, PSA 63.84, QED 0.78
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: SFKAXUUDIGSMBK-SANMLTNESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.66, ALogP 5.13, HBA 8, HBD 1, PSA 98.94, QED 0.27
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccn(C)n3)c2o1
InChIKey: XQODQNSFZKRZIC-CYBMUJFWSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 BD2 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 419.51, ALogP 1, HBA 8, HBD 0, PSA 93.58, QED 0.63
Compound (SMILES): c1cnc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc2c1
InChIKey: KNGDSLDIOAICSE-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): Fc1ccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc1
InChIKey: CJYPLQDLOHHSGA-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 373.43, ALogP 4.71, HBA 4, HBD 1, PSA 41.3, QED 0.56
Compound (SMILES): Cc1nc2sc3c(NC4CCC4)nncc3c2c(C)c1Cl.Cl
InChIKey: SWHYPVCIFKRIEU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 318.83, ALogP 4.47, HBA 5, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCC(O)CF)cc12
InChIKey: SZIZMZKXYVOCGE-UEWDXFNNSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using N-succinyl-Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.39, ALogP 1.43, HBA 6, HBD 2, PSA 115.55, QED 0.68
Compound (SMILES): COC(=O)c1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: BDUNAZSUROMMAF-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged JAK3 cytoplasmic domain (795 to 1124 residues) (unknown origin) using AQT0734 as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 600.66, ALogP 3.69, HBA 13, HBD 1, PSA 168.31, QED 0.21
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cccc(CS(C)(=O)=O)c3)c2o1
InChIKey: OZPNRBXVIUPSDJ-MRXNPFEDSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD2 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 507.63, ALogP 1.81, HBA 8, HBD 0, PSA 109.9, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5cccc(/C=N/O)c5)coc4c3)cc2)CC1
InChIKey: REIQMCUFXUGRAE-JFLMPSFJSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 412.49, ALogP 4.72, HBA 6, HBD 1, PSA 65.1, QED 0.3
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2oc(F)cc2c1
InChIKey: VBWLCOGQAODFLX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.24, ALogP 3.51, HBA 4, HBD 2, PSA 94.46, QED 0.75
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: KKXRBRPMTQSNTJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.6, ALogP 3.66, HBA 8, HBD 1, PSA 86.54, QED 0.58
Compound (SMILES): Cc1nnc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n1-c1cc(Cl)ccc1C(F)(F)F
InChIKey: JRURYEFDCGQBFQ-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Biological Assay: The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original stocks, 2.525× working stock concentrations of His-tagged recombinant human Gal-3 (hGal-3) and that of B-ASF were prepared. From the working stock, 20 μl of hGal-3 (15 nM) and 20 μl B-ASF (15 nM) were added to the plates. In Negative Control, only hGal-3 was added. A concentration range of 50× working stocks were prepared for the compounds in 100% DMSO. Aliquots of 1 uL of the compounds were added to the wells and pre-incubated with 20 μl hGal-3 per well for 30 minutes Then 20 μl B-ASF wereadded and incubated for another 1 hour. To detect the signal, 5 μL (final conc. of 1.0 nM) terbium labelled Anti-His antibody was added and incubated for 30 min followed by adding 5 μL (final conc. of 20 nM) Streptavidin d2 and incubation for another 1 hour. The assay signal was detected using HTRF screen protocol (Excitation wavelength=340 nm, emission wavelength=615 nm/665 nm) on Envision 2104 Multilabel Reader. Data analysed using Toolset and Curve Master. Results are reported in the experimental section (IC50 in μM).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 621.35, ALogP 3.83, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): CNC(=O)c1cccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c1
InChIKey: ITRDMWUZJMBHJF-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 412.49, ALogP 3.93, HBA 5, HBD 2, PSA 70.4, QED 0.53
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(O)c1
InChIKey: TYADPSVGAMYKRB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) assessed as reduction in 2'3'-cGAMP hydrolysis by AMP-Glo assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.33, ALogP 1.8, HBA 6, HBD 1, PSA 66.55, QED 0.79
Compound (SMILES): Cn1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)c(F)c4F)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)c1=S
InChIKey: DTNXVYSHNSOFNS-YNUHATHGSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Inhibition of his-tagged N-terminal human Gal-9 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 697.87, ALogP 4.31, HBA 11, HBD 3, PSA 123.38, QED 0.16
Compound (SMILES): c1ccc(-c2cnc3c(-c4ccncc4)coc3c2)cc1
InChIKey: OUCMFAIBZKUGQC-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 272.31, ALogP 4.56, HBA 3, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C
InChIKey: WGNWEPPRWQKSKI-AIEDFZFUSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Reversible inhibition of CYP2C8 in human liver microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.5, ALogP 1.07, HBA 6, HBD 3, PSA 140.63, QED 0.51
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccccc1
InChIKey: ITTXKNUVPPNQFN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin) assessed as reduction in 2'3'-cGAMP hydrolysis by AMP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.34, ALogP 2.09, HBA 5, HBD 0, PSA 46.32, QED 0.73
Compound (SMILES): [2H]C1([2H])CC(c2cn3ncnc3cc2Cl)CC([2H])([2H])N1S(=O)(=O)c1cnc(C)o1
InChIKey: URAUBDCJGRESTK-CQOLUAMGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.85, ALogP 2.25, HBA 7, HBD 0, PSA 93.6, QED 0.69
Compound (SMILES): N#Cc1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1-c1cnn(CC(F)(F)F)c1
InChIKey: YRMCFRAIIGMZRN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged full length human CDK9 (1 to 372 residues)/His-tagged human Cyclin T1 (1 to 726 residues) expressed in baculovirus infected Sf21 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 4553 nM (pChEMBL 5.340000152587891)
Descriptors: MW 492.49, ALogP 2.43, HBA 9, HBD 1, PSA 129.69, QED 0.56
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: AVUXLVYBASDKOX-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 K650M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 505.55, ALogP 2.22, HBA 8, HBD 2, PSA 120.3, QED 0.38
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3F)ccc12
InChIKey: PPCVYOIHJUDHNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 440.84, ALogP 2.56, HBA 6, HBD 2, PSA 128.7, QED 0.59
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: GNBHJTYIJMLFLC-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of ADAMTS7 (unknown origin) proteolytic activity assessed as increase in uncleaved LTBP4S-A level using purified FLAG-tagged LTBP4S-A as substrate measured after 24 hrs by Western blot analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 561.58, ALogP 4.08, HBA 5, HBD 3, PSA 115.81, QED 0.3
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCNCC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: RDWRDUFEWMSPGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 BD1 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 611.77, ALogP 4.53, HBA 9, HBD 3, PSA 122.94, QED 0.22
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccccc3OCC3CC3)c2o1
InChIKey: FZFLGRAVZYFGBB-QGZVFWFLSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 BD2 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 485.61, ALogP 3.05, HBA 7, HBD 0, PSA 84.99, QED 0.51
Compound (SMILES): C/C(=N\N=c1/[nH]c2cc(F)c(F)cc2n1C)c1ccc(F)cn1
InChIKey: QPBNFTTUAKVEKN-ODCIPOBUSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 319.29, ALogP 2.64, HBA 4, HBD 1, PSA 58.33, QED 0.57
Compound (SMILES): O=C(O)CCCSc1nc(Nc2ccc(C3CC3)c3ccccc23)c2sccc2n1
InChIKey: QCYFDOOWTYKXND-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam measured after 40 mins incubation by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.57, ALogP 6.42, HBA 6, HBD 2, PSA 75.11, QED 0.19
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: SFKAXUUDIGSMBK-SANMLTNESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 5 mins followed by NADPH addition and measured after 45 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.66, ALogP 5.13, HBA 8, HBD 1, PSA 98.94, QED 0.27
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccn(C)n3)c2o1
InChIKey: XQODQNSFZKRZIC-CYBMUJFWSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDT BD1 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 419.51, ALogP 1, HBA 8, HBD 0, PSA 93.58, QED 0.63
Compound (SMILES): c1cnc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc2c1
InChIKey: KNGDSLDIOAICSE-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 NanoLuc fusion construct (unknown origin) incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): COC(=O)c1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: BDUNAZSUROMMAF-IBGZPJMESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length GST tagged ITK (unknown origin) using AQT0734 as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 600.66, ALogP 3.69, HBA 13, HBD 1, PSA 168.31, QED 0.21
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cccc(CS(C)(=O)=O)c3)c2o1
InChIKey: OZPNRBXVIUPSDJ-MRXNPFEDSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 BD1 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 507.63, ALogP 1.81, HBA 8, HBD 0, PSA 109.9, QED 0.5
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2oc(F)cc2c1
InChIKey: VBWLCOGQAODFLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiology
Measurement: IC50 > 52000 nM (pChEMBL 4.283999919891357)
Descriptors: MW 297.24, ALogP 3.51, HBA 4, HBD 2, PSA 94.46, QED 0.75
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: KKXRBRPMTQSNTJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.6, ALogP 3.66, HBA 8, HBD 1, PSA 86.54, QED 0.58
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(O)c1
InChIKey: TYADPSVGAMYKRB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin) assessed as reduction in ATP hydrolysis by AMP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.33, ALogP 1.8, HBA 6, HBD 1, PSA 66.55, QED 0.79
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C
InChIKey: WGNWEPPRWQKSKI-AIEDFZFUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.5, ALogP 1.07, HBA 6, HBD 3, PSA 140.63, QED 0.51
Compound (SMILES): [2H]C1([2H])CC(c2cn3ncnc3cc2Cl)CC([2H])([2H])N1S(=O)(=O)c1cnc(C)o1
InChIKey: URAUBDCJGRESTK-CQOLUAMGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.85, ALogP 2.25, HBA 7, HBD 0, PSA 93.6, QED 0.69
Compound (SMILES): N#Cc1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1-c1cnn(CC(F)(F)F)c1
InChIKey: YRMCFRAIIGMZRN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human whole blood spiked with CCNE1-amplified human COV318 cells assessed as reduction in retinoblastoma protein phosphorylation at S780 residue incubated overnight by HTRF microplate reader
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 492.49, ALogP 2.43, HBA 9, HBD 1, PSA 129.69, QED 0.56
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: AVUXLVYBASDKOX-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: FGFR2 Kinase Assay: Small molecule inhibition of FGFR2 kinase activity was evaluated using a fluorescence-based microfluidic mobility shift assay. FGFR2 catalyzes the production of ADP from ATP during phosphoryl transfer to the substrate peptide, FLPeptide30 (5-FAM-KKKKEEIYFFFCONH2) (Perkin Elmer, 760430). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product were measured and the ratio of these values used to generate % conversion of substrate to product by the LabChip EZ reader (Perkin Elmer). Wild type FGFR2 (Carna Bioscience, 08-134) at 0.06 nM was prepared with 1.5 μM substrate, 10 mM MgCl and 100 μM ATP in a butler containing 50 nM HEPES, 1 mM EGTA, 0.01% Brij-35, 0.05% BSA, and 2 mM DTT prior to addition of compounds in DMSO and incubation for 80 minutes at room temperature. The reaction was terminated by addition of 0.5 MEDIA. IC50 values were calculated using the inhibition of conversion ratio using Dotniatics Knowledge Solutions Studies curve fitting (Dotmatics, Bishops Stortford, UK, CM23).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 505.55, ALogP 2.22, HBA 8, HBD 2, PSA 120.3, QED 0.38
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3F)ccc12
InChIKey: PPCVYOIHJUDHNC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using kynuramine as substrate incubated for 10 10 mins by spectrophotometric assay
Measurement: IC50 = 3253 nM (pChEMBL 5.489999771118164)
Descriptors: MW 440.84, ALogP 2.56, HBA 6, HBD 2, PSA 128.7, QED 0.59
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: GNBHJTYIJMLFLC-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of ADAMTS7 (unknown origin) proteolytic activity assessed as reduction in neoepitope antibody reactive fragment level using purified FLAG-tagged LTBP4S-A as substrate measured after 24 hrs by Western blot analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 561.58, ALogP 4.08, HBA 5, HBD 3, PSA 115.81, QED 0.3
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCNCC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: RDWRDUFEWMSPGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 BD2 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 2386 nM (pChEMBL 5.619999885559082)
Descriptors: MW 611.77, ALogP 4.53, HBA 9, HBD 3, PSA 122.94, QED 0.22
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccccc3OCC3CC3)c2o1
InChIKey: FZFLGRAVZYFGBB-QGZVFWFLSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDT BD1 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.61, ALogP 3.05, HBA 7, HBD 0, PSA 84.99, QED 0.51
Compound (SMILES): C/C(=N\N=c1/[nH]c2cc(F)c(F)cc2n1C)c1ccc(F)cn1
InChIKey: QPBNFTTUAKVEKN-ODCIPOBUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG transfected in HEK293 cells by patch clamp assay
Measurement: IC50 = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 319.29, ALogP 2.64, HBA 4, HBD 1, PSA 58.33, QED 0.57
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: SFKAXUUDIGSMBK-SANMLTNESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.66, ALogP 5.13, HBA 8, HBD 1, PSA 98.94, QED 0.27
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccn(C)n3)c2o1
InChIKey: XQODQNSFZKRZIC-CYBMUJFWSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDT BD2 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 1, HBA 8, HBD 0, PSA 93.58, QED 0.63
Compound (SMILES): c1cnc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc2c1
InChIKey: KNGDSLDIOAICSE-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 NanoLuc fusion construct (unknown origin) incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 3601 nM (pChEMBL 5.440000057220459)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): COC(=O)c1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: BDUNAZSUROMMAF-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of NanoLuc fused BTK (unknown origin) transiently transfected in HEK293 cells incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 600.66, ALogP 3.69, HBA 13, HBD 1, PSA 168.31, QED 0.21
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cccc(CS(C)(=O)=O)c3)c2o1
InChIKey: OZPNRBXVIUPSDJ-MRXNPFEDSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 BD2 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 507.63, ALogP 1.81, HBA 8, HBD 0, PSA 109.9, QED 0.5
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2oc(F)cc2c1
InChIKey: VBWLCOGQAODFLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG transfected in HEK293 cells by patch clamp assay
Measurement: IC50 > 52000 nM (pChEMBL 4.283999919891357)
Descriptors: MW 297.24, ALogP 3.51, HBA 4, HBD 2, PSA 94.46, QED 0.75
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: KKXRBRPMTQSNTJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of MLL1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.6, ALogP 3.66, HBA 8, HBD 1, PSA 86.54, QED 0.58
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(O)c1
InChIKey: TYADPSVGAMYKRB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin) assessed as reduction in 2'3'-cGAMP hydrolysis by AMP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.33, ALogP 1.8, HBA 6, HBD 1, PSA 66.55, QED 0.79
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C
InChIKey: WGNWEPPRWQKSKI-AIEDFZFUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.5, ALogP 1.07, HBA 6, HBD 3, PSA 140.63, QED 0.51
Compound (SMILES): [2H]C1([2H])CC(c2cn3ncnc3cc2Cl)CC([2H])([2H])N1S(=O)(=O)c1cnc(C)o1
InChIKey: URAUBDCJGRESTK-CQOLUAMGSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in CHO cells coexpressing chimeric Gqi5 assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.85, ALogP 2.25, HBA 7, HBD 0, PSA 93.6, QED 0.69
Compound (SMILES): N#Cc1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1-c1cnn(CC(F)(F)F)c1
InChIKey: YRMCFRAIIGMZRN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in CCNE1-amplified human COV318 cells assessed as reduction in retinoblastoma protein phosphorylation at S780 residue incubated overnight by HTRF microplate reader
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 492.49, ALogP 2.43, HBA 9, HBD 1, PSA 129.69, QED 0.56
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCNCC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: RDWRDUFEWMSPGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 611.77, ALogP 4.53, HBA 9, HBD 3, PSA 122.94, QED 0.22
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccccc3OCC3CC3)c2o1
InChIKey: FZFLGRAVZYFGBB-QGZVFWFLSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDT BD2 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 485.61, ALogP 3.05, HBA 7, HBD 0, PSA 84.99, QED 0.51
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: SFKAXUUDIGSMBK-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.66, ALogP 5.13, HBA 8, HBD 1, PSA 98.94, QED 0.27
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccn(C)n3)c2o1
InChIKey: XQODQNSFZKRZIC-CYBMUJFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 419.51, ALogP 1, HBA 8, HBD 0, PSA 93.58, QED 0.63
Compound (SMILES): c1cnc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc2c1
InChIKey: KNGDSLDIOAICSE-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 NanoLuc fusion construct (unknown origin) incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cccc(CS(C)(=O)=O)c3)c2o1
InChIKey: OZPNRBXVIUPSDJ-MRXNPFEDSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDT BD1 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.63, ALogP 1.81, HBA 8, HBD 0, PSA 109.9, QED 0.5
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2oc(F)cc2c1
InChIKey: VBWLCOGQAODFLX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: XO (Xanthine Oxidase) Inhibition Activity Assay: The compound was diluted 2.5 fold with a buffer of 50 mM KH2PO4 to give a series of concentrations from 2000 nM to 0.524 nM. Then the diluted solution was added to a 384 well plate at 30 μL/well, and then to each well was added 30 μL of 21 mU/mL xanthine oxidase. The resulting solution was centrifuged at 3000 rpm for 1 min, shook and incubated at room temperature for 10 min, then to each well was added 30 μL of 600 μM substrate (xanthine); at the same time, the well was treated with the buffer (no compound, added the same concentration of enzyme and substrate) and a negative control well (no compound and enzyme, added the same concentration of substrate) were set up. After being incubated at room temperature for 5 min, absorbance at 290 nm was read by using PHERAstar FS microplate reader. The inhibition rate of the compound against xanthine oxidase (XO) was calculated by the following formula, and IC50 values were calculated by using GraphPad Prism 5.
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 297.24, ALogP 3.51, HBA 4, HBD 2, PSA 94.46, QED 0.75
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: KKXRBRPMTQSNTJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UMN6
Assay: Inhibition of MLL4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.6, ALogP 3.66, HBA 8, HBD 1, PSA 86.54, QED 0.58
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C
InChIKey: WGNWEPPRWQKSKI-AIEDFZFUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.5, ALogP 1.07, HBA 6, HBD 3, PSA 140.63, QED 0.51
Compound (SMILES): [2H]C1([2H])CC(c2cn3ncnc3cc2Cl)CC([2H])([2H])N1S(=O)(=O)c1cnc(C)o1
InChIKey: URAUBDCJGRESTK-CQOLUAMGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.85, ALogP 2.25, HBA 7, HBD 0, PSA 93.6, QED 0.69
Compound (SMILES): N#Cc1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1-c1cnn(CC(F)(F)F)c1
InChIKey: YRMCFRAIIGMZRN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human OVCAR-3 cells assessed as reduction in nucleophosmin phosphorylation at T199 residue incubated for 30 mins by In-cell western assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 492.49, ALogP 2.43, HBA 9, HBD 1, PSA 129.69, QED 0.56
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCNCC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: RDWRDUFEWMSPGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 611.77, ALogP 4.53, HBA 9, HBD 3, PSA 122.94, QED 0.22
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccccc3OCC3CC3)c2o1
InChIKey: FZFLGRAVZYFGBB-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 485.61, ALogP 3.05, HBA 7, HBD 0, PSA 84.99, QED 0.51
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: SFKAXUUDIGSMBK-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.66, ALogP 5.13, HBA 8, HBD 1, PSA 98.94, QED 0.27
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccn(C)n3)c2o1
InChIKey: XQODQNSFZKRZIC-CYBMUJFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 419.51, ALogP 1, HBA 8, HBD 0, PSA 93.58, QED 0.63
Compound (SMILES): c1cnc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc2c1
InChIKey: KNGDSLDIOAICSE-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of ALK4 NanoLuc fusion construct (unknown origin) incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cccc(CS(C)(=O)=O)c3)c2o1
InChIKey: OZPNRBXVIUPSDJ-MRXNPFEDSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDT BD2 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 507.63, ALogP 1.81, HBA 8, HBD 0, PSA 109.9, QED 0.5
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2oc(F)cc2c1
InChIKey: VBWLCOGQAODFLX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: URAT1 (Urate Anion Transporter) Inhibition Activity Assay: a. Construction of a Cell Line Stably Expressing hURAT1hURAT1 plasmid was transfected into HEK293T cell, and a cell line stably expressing hURAT1 was obtained by using G418 (Geneticin) for screening.b. Uric Acid Absorption InhibitionThe cell line stably expressing hURAT1 obtained through the above steps was seeded into a 96 well plate. After being incubated for at least 12 h, the medium was removed, and then cells were washed with (Cl−)-free HBSS buffer. The compound was diluted 4-fold with a buffer to give a series of concentrations of compound solutions from 200 μM to 0.8 nM. 5 μL of resulting compound solution and 45 μL of butter containing [8-14C] uric acid were mixed uniformly, and then the resulting mixed solution was added to the 96 well plate containing the cell line stably expressing hURAT1 (i.e. the final concentration of compound is range from 20 μM to 0.08 nM). At the same time, a buffer well (the cell line stably expressing hURAT1, without drug) and a negative well (HEK293T cell, without drug) were set up. After incubated at 37° C. for 5 min, the buffer was removed, and the cells were washed with buffer. 50 μL of lysis buffer (100 mM NaOH) was added to each well to lyse cells, and the well was shook at 600 rpm for 10 min, centrifuged at 1000 rpm for 5 min, and then 45 μL of supernatant was pipetted to an Isoplate-96 microplate. To each well was added 150 μL of Ultima Gold XR, and the microplate was shook at 600 rpm for 10 min. MicroBeta Trilux scintillation/luminescent counter (PerkinElmer) was used to count, remaining amount of [8-14C] uric acid was read. Absorption inhibition ratio of the compound against [8-14C] uric acid was calculated by the following formula, and IC50 values were then calculated by software XLfit.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 297.24, ALogP 3.51, HBA 4, HBD 2, PSA 94.46, QED 0.75