lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(c1ccccc1)c1coc2cc(-c3ccc(N4CCN(C)CC4)cc3)cnc12
InChIKey: BAFVWPJWJOEATK-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 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 397.52, ALogP 5.4, HBA 4, HBD 0, PSA 32.51, QED 0.46
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCOCC1
InChIKey: CFMYKRWFDVCYRR-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 468.6, ALogP 2.9, HBA 9, HBD 1, PSA 95.77, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(CN4CCOCC4)cc(=O)oc3c2)cc1
InChIKey: DTIZVTGOGWVWFS-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 = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 430.48, ALogP 1.85, HBA 7, HBD 1, PSA 112.07, QED 0.59
Compound (SMILES): N=C(N)Nc1ncc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: NPRBZWLUWCOAHM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells expressing wild-type MTAP assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 438.49, ALogP 2.6, HBA 5, HBD 4, PSA 124.2, QED 0.35
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
InChIKey: BERMJSYQKUTHBC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 397.91, ALogP 2.72, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)[C@@H]1[C@H](CO)CN1c1nc(C)cc(C(F)(F)F)c1C#N)c1ccc(F)c(Cl)c1
InChIKey: PBBZMQSTYBBLDS-PXBRQSFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 456.83, ALogP 3.53, HBA 5, HBD 1, PSA 80.46, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3c(n(CC4CC4)c4ccc(F)cc34)C2)cc1
InChIKey: AZOSQQGVKOJXRE-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.46, ALogP 3.87, HBA 4, HBD 2, PSA 57.5, QED 0.51
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCN(C)C)c2c1.O=C(O)/C=C/C(=O)O
InChIKey: PYNQBDJPTXAZRX-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-LSD from 5-HT2C receptor (unknown origin) expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation analysis
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 283.37, ALogP 3.07, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): CC(=O)c1c[nH]c(-c2sc(N(c3cnn(-c4ccncc4F)c3)C3CC3)nc2C(N)=O)c1
InChIKey: QCEHAYINFMPPPM-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of ALK6 (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.49, ALogP 3.46, HBA 8, HBD 2, PSA 122.79, QED 0.41
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4cnc(Cl)cc4Cl)C(=C)[C@@H]3C[C@H]12
InChIKey: QDZRULTZUAEJNG-YGJLDZOPSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by NADPH addition and measured after 30 to 60 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.31, ALogP 4.78, HBA 5, HBD 0, PSA 65.49, QED 0.3
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: AJQGJOSWZUAVFV-DLBZAZTESA-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 461.53, ALogP 1.28, HBA 8, HBD 2, PSA 120.3, QED 0.42
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)o1
InChIKey: URAUBDCJGRESTK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 381.85, ALogP 2.25, HBA 7, HBD 0, PSA 93.6, QED 0.69
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(F)c1
InChIKey: VTZLXMQBXAOBJF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.46, ALogP 5.04, HBA 3, HBD 1, PSA 58.22, QED 0.49
Compound (SMILES): CCN(CC)Cc1ccc(Cn2c3c(c4ccccc42)CN(C(=O)NCc2ccc(C(=O)NO)cc2)CC3)cc1
InChIKey: HTZVXBNETZUEFO-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full-length recombinant human HDAC11 (1 to 347 residues) extracted from Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3678 nM (pChEMBL 5.429999828338623)
Descriptors: MW 539.68, ALogP 4.92, HBA 5, HBD 3, PSA 89.84, QED 0.21
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C(N)=O)CC2)nc2nc(C3CC3)nn12)c1ccc2ccccc2c1
InChIKey: TUOBKNKUSLWHLI-MRXNPFEDSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at alpha, beta-meATP activated human P2X3 receptor by Fluo-4 dye based microplate reader assay
Measurement: EC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 456.55, ALogP 3.53, HBA 7, HBD 2, PSA 104.68, QED 0.48
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: LFXCGLFTXRJJLT-RUCARUNLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.94, ALogP 4.26, HBA 7, HBD 0, PSA 71.29, QED 0.59
Compound (SMILES): Cn1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)c1Cl
InChIKey: QQPVAVCRPBYZDM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 415.31, ALogP 2.34, HBA 7, HBD 0, PSA 85.39, QED 0.66
Compound (SMILES): CC(=O)c1c[nH]c(-c2sc(N(c3cnn(-c4ccncc4CO)c3)C3CC3)nc2C(N)=O)c1
InChIKey: YOKGFEAEVZNOAR-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Inhibition of ACTR2B (unknown origin) by TR-FRET assay
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 463.52, ALogP 2.81, HBA 9, HBD 3, PSA 143.02, QED 0.34
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JOAFWIHZEBKYQK-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555L mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 559.48, ALogP 4.55, HBA 7, HBD 1, PSA 104.31, QED 0.37
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(F)c(C(F)(F)F)c1)NC2(C)C
InChIKey: PAVKAJAAOAJKKE-IOASZLSFSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-epibatidine from alpha2C receptor (unknown origin)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 327.37, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCOCC1
InChIKey: CFMYKRWFDVCYRR-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.6, ALogP 2.9, HBA 9, HBD 1, PSA 95.77, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(CN4CCOCC4)cc(=O)oc3c2)cc1
InChIKey: DTIZVTGOGWVWFS-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 = 7382 nM (pChEMBL 5.130000114440918)
Descriptors: MW 430.48, ALogP 1.85, HBA 7, HBD 1, PSA 112.07, QED 0.59
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
InChIKey: BERMJSYQKUTHBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H] N-Methylscopolamine from human recombinant M5 receptor expressed in CHO-K1 cell membranes incubated for 2 hrs
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.91, ALogP 2.72, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3c(n(CC4CC4)c4ccc(F)cc34)C2)cc1
InChIKey: AZOSQQGVKOJXRE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 1955 nM (pChEMBL 5.710000038146973)
Descriptors: MW 393.46, ALogP 3.87, HBA 4, HBD 2, PSA 57.5, QED 0.51
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCN(C)C)c2c1.O=C(O)/C=C/C(=O)O
InChIKey: PYNQBDJPTXAZRX-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at recombinant human 5-HT2C expressed in CHO-K1 cells assessed as inhibition of alpha-Me-5-HT induced increase in IP1 accumulation incubated for 60 mins by HTRF ASSAY
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 283.37, ALogP 3.07, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): CC(=O)c1c[nH]c(-c2sc(N(c3cnn(-c4ccncc4F)c3)C3CC3)nc2C(N)=O)c1
InChIKey: QCEHAYINFMPPPM-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Inhibition of ACTR2B (unknown origin) by TR-FRET assay
Measurement: IC50 = 6344 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.49, ALogP 3.46, HBA 8, HBD 2, PSA 122.79, QED 0.41
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4cnc(Cl)cc4Cl)C(=C)[C@@H]3C[C@H]12
InChIKey: QDZRULTZUAEJNG-YGJLDZOPSA-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 30 to 60 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.31, ALogP 4.78, HBA 5, HBD 0, PSA 65.49, QED 0.3
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: AJQGJOSWZUAVFV-DLBZAZTESA-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 461.53, ALogP 1.28, HBA 8, HBD 2, PSA 120.3, QED 0.42
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)o1
InChIKey: URAUBDCJGRESTK-UHFFFAOYSA-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): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: LFXCGLFTXRJJLT-RUCARUNLSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.94, ALogP 4.26, HBA 7, HBD 0, PSA 71.29, QED 0.59
Compound (SMILES): Cn1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)c1Cl
InChIKey: QQPVAVCRPBYZDM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 415.31, ALogP 2.34, HBA 7, HBD 0, PSA 85.39, QED 0.66
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JOAFWIHZEBKYQK-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.48, ALogP 4.55, HBA 7, HBD 1, PSA 104.31, QED 0.37
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(F)c(C(F)(F)F)c1)NC2(C)C
InChIKey: PAVKAJAAOAJKKE-IOASZLSFSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-epibatidine from sigma2 receptor (unknown origin)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 327.37, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCOCC1
InChIKey: CFMYKRWFDVCYRR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.6, ALogP 2.9, HBA 9, HBD 1, PSA 95.77, QED 0.56
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
InChIKey: BERMJSYQKUTHBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H] N-Methylscopolamine from human recombinant M5 receptor expressed in CHO-K1 cell membranes incubated for 2 hrs
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 397.91, ALogP 2.72, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3c(n(CC4CC4)c4ccc(F)cc34)C2)cc1
InChIKey: AZOSQQGVKOJXRE-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.46, ALogP 3.87, HBA 4, HBD 2, PSA 57.5, QED 0.51
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCN(C)C)c2c1.O=C(O)/C=C/C(=O)O
InChIKey: PYNQBDJPTXAZRX-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at recombinant human 5-HT2C expressed in CHO-K1 cells assessed as inhibition of alpha-Me-5-HT induced increase in IP1 accumulation incubated for 60 mins by HTRF ASSAY
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 283.37, ALogP 3.07, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4cnc(Cl)cc4Cl)C(=C)[C@@H]3C[C@H]12
InChIKey: QDZRULTZUAEJNG-YGJLDZOPSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated mouse BMDM cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 738.8 nM (pChEMBL 6.130000114440918)
Descriptors: MW 422.31, ALogP 4.78, HBA 5, HBD 0, PSA 65.49, QED 0.3
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)o1
InChIKey: URAUBDCJGRESTK-UHFFFAOYSA-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): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: LFXCGLFTXRJJLT-RUCARUNLSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.94, ALogP 4.26, HBA 7, HBD 0, PSA 71.29, QED 0.59
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JOAFWIHZEBKYQK-OAHLLOKOSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human FLT4 by KINOMEscan analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 559.48, ALogP 4.55, HBA 7, HBD 1, PSA 104.31, QED 0.37
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCOCC1
InChIKey: CFMYKRWFDVCYRR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 468.6, ALogP 2.9, HBA 9, HBD 1, PSA 95.77, QED 0.56
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
InChIKey: BERMJSYQKUTHBC-UHFFFAOYSA-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 397.91, ALogP 2.72, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3c(n(CC4CC4)c4ccc(F)cc34)C2)cc1
InChIKey: AZOSQQGVKOJXRE-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) by TR-FRET assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 393.46, ALogP 3.87, HBA 4, HBD 2, PSA 57.5, QED 0.51
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4cnc(Cl)cc4Cl)C(=C)[C@@H]3C[C@H]12
InChIKey: QDZRULTZUAEJNG-YGJLDZOPSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 44.97 nM (pChEMBL 7.349999904632568)
Descriptors: MW 422.31, ALogP 4.78, HBA 5, HBD 0, PSA 65.49, QED 0.3
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)o1
InChIKey: URAUBDCJGRESTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human M2 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): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: LFXCGLFTXRJJLT-RUCARUNLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.94, ALogP 4.26, HBA 7, HBD 0, PSA 71.29, QED 0.59
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JOAFWIHZEBKYQK-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 by KINOMEscan analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 559.48, ALogP 4.55, HBA 7, HBD 1, PSA 104.31, QED 0.37
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
InChIKey: BERMJSYQKUTHBC-UHFFFAOYSA-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 397.91, ALogP 2.72, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3c(n(CC4CC4)c4ccc(F)cc34)C2)cc1
InChIKey: AZOSQQGVKOJXRE-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.46, ALogP 3.87, HBA 4, HBD 2, PSA 57.5, QED 0.51
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)o1
InChIKey: URAUBDCJGRESTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Antagonist activity at rat M2 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): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: LFXCGLFTXRJJLT-RUCARUNLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.94, ALogP 4.26, HBA 7, HBD 0, PSA 71.29, QED 0.59
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JOAFWIHZEBKYQK-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 by KINOMEscan analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 559.48, ALogP 4.55, HBA 7, HBD 1, PSA 104.31, QED 0.37
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
InChIKey: BERMJSYQKUTHBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human M2 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 397.91, ALogP 2.72, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)o1
InChIKey: URAUBDCJGRESTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat M1 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 = 2576 nM (pChEMBL 5.590000152587891)
Descriptors: MW 381.85, ALogP 2.25, HBA 7, HBD 0, PSA 93.6, QED 0.69
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: LFXCGLFTXRJJLT-RUCARUNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.94, ALogP 4.26, HBA 7, HBD 0, PSA 71.29, QED 0.59
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JOAFWIHZEBKYQK-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 by KINOMEscan analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 559.48, ALogP 4.55, HBA 7, HBD 1, PSA 104.31, QED 0.37
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
InChIKey: BERMJSYQKUTHBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Antagonist activity at rat 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 397.91, ALogP 2.72, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)o1
InChIKey: URAUBDCJGRESTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Mus musculus
UniProt: Q920H4
Assay: Antagonist activity at mouse M5 receptor assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 381.85, ALogP 2.25, HBA 7, HBD 0, PSA 93.6, QED 0.69
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: LFXCGLFTXRJJLT-RUCARUNLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential measured for 7 to 10 mins by automated patch clamp method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 452.94, ALogP 4.26, HBA 7, HBD 0, PSA 71.29, QED 0.59
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JOAFWIHZEBKYQK-OAHLLOKOSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Inhibition of human LTK by KINOMEscan analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 559.48, ALogP 4.55, HBA 7, HBD 1, PSA 104.31, QED 0.37
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
InChIKey: BERMJSYQKUTHBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Antagonist activity at rat 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 397.91, ALogP 2.72, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)o1
InChIKey: URAUBDCJGRESTK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 3 mins by automatic parallel patch clamp assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 381.85, ALogP 2.25, HBA 7, HBD 0, PSA 93.6, QED 0.69
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: LFXCGLFTXRJJLT-RUCARUNLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62463
Assay: Displacement of [3H]AVP from mouse vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 452.94, ALogP 4.26, HBA 7, HBD 0, PSA 71.29, QED 0.59
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JOAFWIHZEBKYQK-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 by KINOMEscan analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 559.48, ALogP 4.55, HBA 7, HBD 1, PSA 104.31, QED 0.37
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
InChIKey: BERMJSYQKUTHBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Antagonist activity at rat M2 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 397.91, ALogP 2.72, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JOAFWIHZEBKYQK-OAHLLOKOSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human FLT1 by KINOMEscan analysis
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.48, ALogP 4.55, HBA 7, HBD 1, PSA 104.31, QED 0.37
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
InChIKey: BERMJSYQKUTHBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat M1 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 = 6475 nM (pChEMBL 5.190000057220459)
Descriptors: MW 397.91, ALogP 2.72, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JOAFWIHZEBKYQK-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 by KINOMEscan analysis
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 559.48, ALogP 4.55, HBA 7, HBD 1, PSA 104.31, QED 0.37
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
InChIKey: BERMJSYQKUTHBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Mus musculus
UniProt: Q920H4
Assay: Antagonist activity at mouse M5 receptor assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 397.91, ALogP 2.72, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JOAFWIHZEBKYQK-OAHLLOKOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 by KINOMEscan analysis
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 559.48, ALogP 4.55, HBA 7, HBD 1, PSA 104.31, QED 0.37
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
InChIKey: BERMJSYQKUTHBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human M2 receptor assessed as inhibition constant
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.91, ALogP 2.72, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JOAFWIHZEBKYQK-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch-clamp assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 559.48, ALogP 4.55, HBA 7, HBD 1, PSA 104.31, QED 0.37
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
InChIKey: BERMJSYQKUTHBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human M4 receptor assessed as inhibition constant
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 397.91, ALogP 2.72, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
InChIKey: BERMJSYQKUTHBC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 3 mins by automatic parallel patch clamp assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 397.91, ALogP 2.72, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): N=C(N)Nc1ncc(CN2C(=O)c3cc(F)ccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: WCAILBPALGCSKN-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 456.48, ALogP 2.74, HBA 5, HBD 4, PSA 124.2, QED 0.34
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4ccc(C(F)(F)F)cn4)cc3)c2n1
InChIKey: HQLDXDBEEUNECL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.51, ALogP 5.26, HBA 8, HBD 0, PSA 95.68, QED 0.3
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(C(=O)N5CCN(C)CC5)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: HZRIHZUFAKGRMG-LJQANCHMSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P41212
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 595.53, ALogP 4.96, HBA 7, HBD 1, PSA 93.72, QED 0.35
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccn(-c3cccc(Cl)c3)n2)c2ncn(C(C)C)c2n1
InChIKey: XQOCHZAMFJBROM-MRXNPFEDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 454.97, ALogP 4.04, HBA 9, HBD 3, PSA 105.71, QED 0.35
Compound (SMILES): CNCc1ccc(Nc2nsc3c(-c4cccc(COc5ccc(CNC)cc5Cl)c4C)cccc23)c(Cl)c1
InChIKey: OJAUFTDZIIUSEA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 60.04 nM (pChEMBL 7.21999979019165)
Descriptors: MW 577.58, ALogP 8.34, HBA 6, HBD 3, PSA 58.21, QED 0.16
Compound (SMILES): COc1cccc2c1C(=O)N(Cc1cnc(NC(=N)N)s1)C2C(=O)NCc1ccc(F)cc1
InChIKey: QWJQJGPOADTGRP-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 468.51, ALogP 2.61, HBA 6, HBD 4, PSA 133.43, QED 0.31
Compound (SMILES): CC[C@H](CO)Nc1nc(NCCCc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: OLTUKTKUEARKCY-OAHLLOKOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 451.4, ALogP 4.94, HBA 7, HBD 3, PSA 87.89, QED 0.38
Compound (SMILES): CC1=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2CCC1=O
InChIKey: JXWUYRYFUODIRG-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 288.3, ALogP 2.56, HBA 5, HBD 1, PSA 72.83, QED 0.74
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2ccncc2)c1
InChIKey: OOEILQGJGZJCMK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 1, PSA 75.19, QED 0.86
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1CC1
InChIKey: RSGZVAZEENOFMP-GFCCVEGCSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 386.42, ALogP 6.37, HBA 3, HBD 1, PSA 34.15, QED 0.53
Compound (SMILES): Cc1cnn(C)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: BLORWMANWPCLSK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.52, ALogP 5.01, HBA 8, HBD 0, PSA 83.42, QED 0.33
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4c(F)cccc4Cl)nc32)cc1
InChIKey: LLSHXMXIFDLOLI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.94, ALogP 6.76, HBA 6, HBD 0, PSA 65.6, QED 0.23
Compound (SMILES): N=C(N)Nc1ncc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: NPRBZWLUWCOAHM-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 438.49, ALogP 2.6, HBA 5, HBD 4, PSA 124.2, QED 0.35
Compound (SMILES): O=C1c2cc(F)ccc2[C@]2(CCN(Cc3ccc(F)cc3)C2=O)N1Cc1cc2cnccc2[nH]1
InChIKey: JJTWKQWVZMBRSJ-SANMLTNESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 458.47, ALogP 4.12, HBA 3, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): CP(C)(=O)c1cc(F)cc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: ROBBURZERULYQU-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 443.49, ALogP 4.39, HBA 6, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(Cl)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: UKDOWXSLSIGSNR-SNVBAGLBSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P41212
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 419.7, ALogP 6.12, HBA 4, HBD 1, PSA 63.69, QED 0.4
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCC[C@@H]2c2ccccc2)c1
InChIKey: SWHLSQNPRQPXHV-QGZVFWFLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.4, ALogP 3.08, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CCNCC1
InChIKey: ZBFCXGKZXRBIFF-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 433.6, ALogP 4.37, HBA 7, HBD 3, PSA 79.17, QED 0.53
Compound (SMILES): CC[C@H](CO)Nc1nc(NCCCc2ccco2)c2ncn(C(C)C)c2n1
InChIKey: FFGLLCTUGIAYAM-CQSZACIVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 372.47, ALogP 3.23, HBA 8, HBD 3, PSA 101.03, QED 0.47
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4ccccc4F)nc32)cc1
InChIKey: PDXPUIPJFARYOQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 834.5 nM (pChEMBL 6.079999923706055)
Descriptors: MW 507.49, ALogP 6.11, HBA 6, HBD 0, PSA 65.6, QED 0.27
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4ccccc4Cl)nc32)cc1
InChIKey: RHJQUHYQQPCYCZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 729.3 nM (pChEMBL 6.139999866485596)
Descriptors: MW 523.95, ALogP 6.62, HBA 6, HBD 0, PSA 65.6, QED 0.26
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(C(=O)N(C)C)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: GGJDOZXQYZARPN-MRXNPFEDSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P41212
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 540.46, ALogP 5.27, HBA 6, HBD 1, PSA 90.48, QED 0.37
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(C(C)c3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: AUSSDHANKWMPME-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 575.6, ALogP 6.21, HBA 9, HBD 0, PSA 100.61, QED 0.23
Compound (SMILES): CP(C)(=O)c1nccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: OZIBOKYMPVXMRJ-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.49, ALogP 3.65, HBA 7, HBD 3, PSA 95.59, QED 0.43
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)ccc1Cl
InChIKey: WOBPZFKXPCYOLU-ODLFYWEKSA-N
Target: EIF4E/EIF4G1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E/eIF4G (unknown origin) interaction by TR-FRET-based high-throughput screening analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 455.94, ALogP 5.7, HBA 5, HBD 1, PSA 70.75, QED 0.39
Compound (SMILES): COc1cccc(OC)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: FMQIYLHZECZAPT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 549.55, ALogP 5.99, HBA 8, HBD 0, PSA 84.06, QED 0.25
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4=O)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: HPEKBKAQAMOWBR-CQSZACIVSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P41212
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 561.45, ALogP 4.07, HBA 7, HBD 1, PSA 121.38, QED 0.38