lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CC[C@@H]3C[C@H]4CO[C@@H](C)[C@@]42O3)cc1
InChIKey: SQDWXBFUFOFEOW-YZACLJIJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Abz-Thr-Ile-Nle-Phe-(p-NO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by spectrofluorometric assay
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 616.78, ALogP 3.77, HBA 8, HBD 2, PSA 123.63, QED 0.37
Compound (SMILES): CC(C)n1cc(-n2cc(C(=O)Nc3cccc(C(=O)O)c3)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: CFPAEXVXFASBFC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 469.5, ALogP 4.21, HBA 7, HBD 2, PSA 111.15, QED 0.4
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn(C)c1
InChIKey: IJHDKFWTGBCIIJ-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR de119/T790M/C797S mutant (694 to 1022 residues)(unknown origin) using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.6, ALogP 3.43, HBA 11, HBD 2, PSA 132.51, QED 0.36
Compound (SMILES): CC[C@](C)(NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(C)=O)[C@@H](C)O)C(N)=O
InChIKey: WRGLJCCRTMVZRA-QSFHSRHSSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to RAD51 (unknown origin) assessed as dissociation constant by MST assay
Measurement: Kd = 40.12 nM (pChEMBL 7.400000095367432)
Descriptors: MW 603.68, ALogP -2.17, HBA 8, HBD 9, PSA 244.84, QED 0.11
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)NC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIKey: FBUDMVDJBVZGOE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 10.06 nM (pChEMBL 8)
Descriptors: MW 498.55, ALogP 3.07, HBA 4, HBD 2, PSA 90.98, QED 0.6
Compound (SMILES): COC[C@@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: JBLQNFBXKOAIHG-JTDSTZFVSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 562.67, ALogP 1.81, HBA 11, HBD 2, PSA 144.75, QED 0.4
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)Oc3ccc(N(C)N=O)cc3)ccc2c1
InChIKey: TVRVWEIDODGQSF-AWEZNQCLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 11820 nM (pChEMBL 4.929999828338623)
Descriptors: MW 364.4, ALogP 4.68, HBA 5, HBD 0, PSA 68.2, QED 0.27
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cccc(OCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C(=O)N[C@H](CN[C@H](C=O)C[C@@H]1CCNC1=O)CC1CCCCC1
InChIKey: IVYQPWQVZODKGL-ZHMMROCLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 945.12, ALogP 4.65, HBA 13, HBD 5, PSA 236.87, QED 0.05
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NCc3cccc(Br)c3)cc2o1
InChIKey: JWVSBLQKAKMZDK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.18, ALogP 5.19, HBA 3, HBD 1, PSA 42.24, QED 0.62
Compound (SMILES): CNCC1OCCc2ccoc21
InChIKey: FEIOVAOMVXTIQQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 167.21, ALogP 1.11, HBA 3, HBD 1, PSA 34.4, QED 0.72
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)[C@H]1CCCOc2cnccc21
InChIKey: QGNONZIYXCSRLT-WCQYABFASA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 327.33, ALogP 1.97, HBA 4, HBD 1, PSA 63.69, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: NNJNXBHWTXMESK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4224 nM (pChEMBL 5.369999885559082)
Descriptors: MW 559.65, ALogP 2.02, HBA 7, HBD 3, PSA 137.97, QED 0.39
Compound (SMILES): COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(C)=O)c3)c2n1
InChIKey: KLBZXZHJVMUJOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK1 (438 to end residues) extracted from baculovirus infected in Sf9 cells using KKHTDDGYMPMSPGVA as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 394.46, ALogP 3.8, HBA 8, HBD 2, PSA 93.96, QED 0.53
Compound (SMILES): Cc1c(N)cccc1-c1cn(CC(=O)NCc2ccc(C(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: CAGUCXMQZYVYGN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 266.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 453.5, ALogP 3.51, HBA 6, HBD 4, PSA 133.17, QED 0.2
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: KURUKMUQAKCFAT-FSEITFBQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 89890 nM (pChEMBL 4.050000190734863)
Descriptors: MW 789.02, ALogP 2.09, HBA 8, HBD 7, PSA 181.39, QED 0.07
Compound (SMILES): Cc1ccc(Br)cc1S(=O)(=O)Nc1cc(C(=O)O)ccc1Br
InChIKey: BCVUPWBGHYOONL-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 449.12, ALogP 4.02, HBA 3, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN[C@H](CO)C(=O)O
InChIKey: BXKINJUUNPGBME-AOHZBQACSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.52, ALogP 3.87, HBA 5, HBD 3, PSA 91.68, QED 0.48
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(CCO)c2)c1
InChIKey: OHSSVNCTCVXWFD-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 516.65, ALogP 3.68, HBA 8, HBD 2, PSA 97.44, QED 0.32
Compound (SMILES): OCc1nc2c(-c3ccc(O)c(O)c3)c(O)c(O)c(-c3ccc(O)cc3)c2s1
InChIKey: FPABAWGJFNZKED-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate pre-incubated with compound followed by substrate addition measured after 20 mins
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 397.41, ALogP 3.65, HBA 8, HBD 6, PSA 134.27, QED 0.29
Compound (SMILES): O=C1CO[C@@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4)CC3)C[C@@H]2N1
InChIKey: YUPLWIRVNVZRHU-ZWKOTPCHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 425.45, ALogP 2.67, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCC4(CCOC4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: ZVYUDSFDAJMPTI-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 723.76, ALogP 3.49, HBA 12, HBD 2, PSA 150.43, QED 0.29
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cccc(Cl)c1
InChIKey: LLXHFAIHLXBXRE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.88, ALogP 3.66, HBA 5, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(=O)n(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(=O)c3C2)c1
InChIKey: LTOJBBUXMHVFOA-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP using FITC-casein as substrate assessed as increase in proteolytic activity preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.42, ALogP 4.05, HBA 5, HBD 1, PSA 81.89, QED 0.54
Compound (SMILES): COc1cccc(CNC(=O)c2cc3cccc(-c4cn[nH]c4)c3s2)c1
InChIKey: RLCWVTJREFDDTQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 = 224.7 nM (pChEMBL 6.650000095367432)
Descriptors: MW 363.44, ALogP 4.23, HBA 4, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): CCc1ccc(NC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C=C5C(C)(C)C(=O)C(C#N)=C[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIKey: JMFGFUIVZCNCFT-VODCPLTESA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 12820 nM (pChEMBL 4.889999866485596)
Descriptors: MW 512.69, ALogP 6.46, HBA 4, HBD 1, PSA 87.03, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
InChIKey: SAGQJGZRUSVSEP-KDGXIEKOSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at recombinant human GLP-2R overexpressed in HEK293 cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 3547.03
Compound (SMILES): CC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2C1c1cccnc1
InChIKey: XLFANSUNKUGQQY-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of human SHIP-1 (397 to 715 residues) catalytic domain expressed in Rosetta DE3 BL21 cells using 1-(1,2-dioctanoylphosphatidyl) inositol-3,4,5-trisphosphate as substrate by malachite green based spectramax microplate reader analysis
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 458.37, ALogP 5.68, HBA 6, HBD 2, PSA 85.08, QED 0.49
Compound (SMILES): O=C(Nc1ccnc2ccccc12)c1cccc(-c2ccc(CN3CCOCC3)cc2)n1
InChIKey: MOYARIRFVWFVJL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 273.1 nM (pChEMBL 6.559999942779541)
Descriptors: MW 424.5, ALogP 4.38, HBA 5, HBD 1, PSA 67.35, QED 0.51
Compound (SMILES): c1cc2c(cc1-c1cnc3[nH]nc(-c4ccc(N5CCOCC5)cc4)c3c1)CC[C@@H](N1C3COCC1C3)CC2
InChIKey: VAHXIBREKQHVCM-VSPYUBNUSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 521.67, ALogP 4.85, HBA 6, HBD 1, PSA 66.51, QED 0.39
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCl)c2)n1
InChIKey: GBEPNIQFEOHSER-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 562.07, ALogP 3.78, HBA 7, HBD 3, PSA 122.94, QED 0.2
Compound (SMILES): CCN(CC)CCCNC1NC(c2ccccc2)=NC2=C1C/C(C(=O)OC)=C\N(C(C)C)CC2
InChIKey: OUUDOQJEIHHQKG-ZBJSNUHESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide measured after 25 mins by Ellman's spectrophotometric method
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 467.66, ALogP 3.5, HBA 7, HBD 2, PSA 69.2, QED 0.41
Compound (SMILES): C[C@@H](Oc1c(-c2cn[nH]c2)ncn2nc(NC3CCOCC3)nc12)C(F)F
InChIKey: MJVIMXHCISLZTM-SECBINFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged wild-type full-length human CDK2 (1 to 298 residues)/FLAG-tagged human Cyclin E1 (1 to 410 residues) extracted from baculovirus infected Sf21 cells using ULight-labeled eIF4E-binding protein-1 as substrate incubated for 60 mins in the presence of ATP by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 379.37, ALogP 2.14, HBA 8, HBD 2, PSA 102.25, QED 0.68
Compound (SMILES): COc1cc(N2CCOCC2)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCn1cc-2cn1
InChIKey: HGSJQOUQNLIDFP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 589.64, ALogP 5.01, HBA 11, HBD 2, PSA 115.66, QED 0.32
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccc(OCC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIKey: RVQUYXMISPBXLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 478.51, ALogP 1.95, HBA 11, HBD 3, PSA 157.45, QED 0.34
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccc(OCc3cccc(Cl)c3)cc12
InChIKey: VVQOKWCCFSOYQX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 352.77, ALogP 4.88, HBA 4, HBD 1, PSA 59.67, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccccc2)cc1
InChIKey: QLOAPWNDBQNOBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 54180 nM (pChEMBL 4.269999980926514)
Descriptors: MW 463.52, ALogP 3.84, HBA 6, HBD 3, PSA 128.34, QED 0.4
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)[C@H](c2ccccc2)C1
InChIKey: UUEINKLVALHRBU-DGPALRBDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 647.8, ALogP 5.13, HBA 8, HBD 1, PSA 108.63, QED 0.27
Compound (SMILES): COc1cc(F)cc(-c2ccc3c(/C=C/c4ccc(C(=O)N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c2)c1
InChIKey: BCMMRVOOHWTFHO-KRVVSLAESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 484.58, ALogP 5.37, HBA 4, HBD 2, PSA 70.25, QED 0.4
Compound (SMILES): CCc1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: RAHFFPPQOHCHSQ-SNVBAGLBSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 254.26, ALogP 0.53, HBA 3, HBD 3, PSA 92.42, QED 0.71
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)N(C(=O)c1cc3ccccc3[nH]1)CC21CCN(C)CC1
InChIKey: ARQNSHZQRCXWGW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by automated whole cell patch clamp electrophysiology
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.6, ALogP 5.38, HBA 4, HBD 1, PSA 57.8, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
InChIKey: OQWFMJNNEOVFDB-NAJUCVCFSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at recombinant human GLP-2R overexpressed in HEK293 cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 4360.09
Compound (SMILES): Cc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3scnc3c2)c2[nH]ncc12
InChIKey: XDTIMJPKQGNPSJ-KPZWWZAWSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 434.52, ALogP 3.81, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)NC[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)CC1
InChIKey: RKUPNCAHFICHLF-MBWWLGGOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 651.98, ALogP 7.28, HBA 4, HBD 3, PSA 98.74, QED 0.29
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O
InChIKey: SQZJPKWMHJKIHM-NVMNQCDNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of male Wistar rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as NADPH consumption by spectrophotometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 410.43, ALogP 3.95, HBA 5, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIKey: OHIMGLKCEWLSMR-YWZRCOBZSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 4069.81
Compound (SMILES): CC(=O)c1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: CUSNUJGJUBSFJU-SOFGYWHQSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 310.31, ALogP 3.19, HBA 4, HBD 2, PSA 91.67, QED 0.65
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(SC)c2)n1
InChIKey: YMXCNFLORBZZGY-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 355.47, ALogP 3.16, HBA 6, HBD 2, PSA 75.6, QED 0.66
Compound (SMILES): CN(C)Cc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3c2C(=O)NCC3)ccc1C1CCOCC1
InChIKey: UDCXNRCHMLWALM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK recombinant human HPK1 (1 to 346 residues) expressed in Sf21 insect cells preincubated for 10 min followed by fluorescein PKC and ATP addition and measured after 90 min by Envision2104 Multilabel Reader analysis
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 514.61, ALogP 4.52, HBA 7, HBD 2, PSA 83.79, QED 0.39
Compound (SMILES): CC(C)c1cc(I)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1
InChIKey: VURJAOJCLUFAHJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 534.42, ALogP 4.87, HBA 5, HBD 3, PSA 108.64, QED 0.46
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CC(C)O)ns1
InChIKey: BHEKKEKNWCYEEP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 411.41, ALogP 4.3, HBA 6, HBD 2, PSA 88.25, QED 0.65
Compound (SMILES): CC(=O)c1cc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c2ccccc2c1O
InChIKey: PTCDLHKDFKRKDE-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 1 hrs by fluorescence polarization assay
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 414.4, ALogP 1.96, HBA 7, HBD 3, PSA 150.73, QED 0.54
Compound (SMILES): COc1c(F)cc(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: GLSPGPPABQAUBX-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of human BDK using LBD-Tev-PhosphoPep/Lipoyl as substrate preincubated for 15 mins followed by substrate/ATP addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3ccccc3C(=O)O)c3c4ccccc4n(CC)c(=O)c32)cn1
InChIKey: OOIGEQPQXRZWOB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 116.3 nM (pChEMBL 6.929999828338623)
Descriptors: MW 483.53, ALogP 4.52, HBA 7, HBD 2, PSA 111.15, QED 0.35
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: JOBNMVRFNGTPDC-HSZRJFAPSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.45, ALogP 5.32, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3cnc(NCC(F)(F)F)nc3n(-c3ccc(OC(F)F)cc3)c2=O)cc1
InChIKey: LCYQYMJEPWRDDH-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 100.2 nM (pChEMBL 7)
Descriptors: MW 493.39, ALogP 4.43, HBA 8, HBD 1, PSA 91.16, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)NCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: DEXFERADLCKKLA-NMYVUWQISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 975.08, ALogP -3.7, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): S=C(Nc1ccc(Br)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: SXNRUYUVHQZRAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 376.11, ALogP 5.56, HBA 1, HBD 2, PSA 24.06, QED 0.67
Compound (SMILES): Cc1nc(Cl)cc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c12
InChIKey: QLORJAMWVVAIAN-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of recombinant human full-length PKMYT1 expressed in insect cells measured after 15 mins by ADP-glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 343.75, ALogP 3.15, HBA 4, HBD 3, PSA 100.45, QED 0.46
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OC2COC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: BHKRJHBZTHJFOE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (E352 to M457 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 393.42, ALogP 3.56, HBA 6, HBD 1, PSA 77.85, QED 0.57
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2-c1ccc(OCCCCC(=O)NO)cc1
InChIKey: JASCLFOJVCVZHW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 468.56, ALogP 5.42, HBA 6, HBD 3, PSA 113.3, QED 0.14
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: KLFNNOZGPRROMS-IMKXAXKKSA-N
Target: Interleukin-11 (SINGLE PROTEIN), Homo sapiens
UniProt: P20809
Assay: Binding affinity to CAP chip-immobilized IL-11 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1938.25
Compound (SMILES): CC(C)C[C@H]1CN=C2C=C3N(CCN4CCOCC4)[C@@H](Cc4ccc(O)cc4)CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: MQVJOODYCHCBKR-AWCRTANDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat cortical membrane MOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 559.76, ALogP 3.55, HBA 8, HBD 2, PSA 75.01, QED 0.49
Compound (SMILES): COc1cn(Cc2cccc(-c3ccncc3)c2)c(=O)cc1-c1cc(Cl)ccc1OC(F)F
InChIKey: ADMSTRCTRNFUIC-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 468.89, ALogP 5.89, HBA 5, HBD 0, PSA 53.35, QED 0.34
Compound (SMILES): O=C(CCCCn1c2ccc(Cl)cc2c2[nH]c(=O)c3ccccc3c21)NO
InChIKey: CDJXWGZAUIYGHQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 383.84, ALogP 3.97, HBA 4, HBD 3, PSA 87.12, QED 0.28
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4cnn(CCO)c4)n[nH]c3c2)c1Cl
InChIKey: HXJBZGSJCJTAAS-ZZXKWVIFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.33, ALogP 4.91, HBA 6, HBD 2, PSA 85.19, QED 0.41
Compound (SMILES): CNC(=O)C1CN(C(=O)c2onc3ccccc23)CC12CCN(C(=O)c1noc3ccccc13)CC2
InChIKey: ARWDQXDFSDCWFF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Binding affinity to CM5 chip-immobilized P2Y14 receptor (unknown origin) assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 487.52, ALogP 2.71, HBA 7, HBD 1, PSA 121.78, QED 0.47
Compound (SMILES): O=C(CCCCn1c2ccc(F)cc2c2[nH]c(=O)c3ccccc3c21)NO
InChIKey: JPQGRXMGFJDIFV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.38, ALogP 3.45, HBA 4, HBD 3, PSA 87.12, QED 0.29
Compound (SMILES): CN1CCN(CCCNc2cc(Nc3cnnc(-c4cc(Cl)ccc4F)c3)ccn2)CC1
InChIKey: CIIURGIXQBUWPO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 455.97, ALogP 4.12, HBA 7, HBD 2, PSA 69.21, QED 0.49
Compound (SMILES): C=CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2[nH]1
InChIKey: QWUUHWUIFPZMEB-VXKWHMMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) at 2 uM using Z-Phe-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 431.54, ALogP 3.8, HBA 3, HBD 3, PSA 91.06, QED 0.43
Compound (SMILES): COC(=O)/C=C/C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc(C2=CCOCC2)c1
InChIKey: JSUKWJZRXMDCRU-JXOMPUQVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 505.57, ALogP 2.79, HBA 6, HBD 3, PSA 122.83, QED 0.27
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)COCCOCCNc3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1
InChIKey: XZXVXFMVRHAVKZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC1 (1 to 482 residues) extracted from sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 731.74, ALogP 1.5, HBA 11, HBD 6, PSA 213.37, QED 0.07
Compound (SMILES): CSc1ccccc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)cc(C)c1C#N
InChIKey: HBLPILZCMKWABZ-GASCZTMLSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 365.51, ALogP 3.38, HBA 6, HBD 2, PSA 63.98, QED 0.81
Compound (SMILES): CC(C)=CCCC(C)CCCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: BGQPPOMKCFHWBB-UHFFFAOYSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.36, ALogP 2.66, HBA 5, HBD 4, PSA 145.77, QED 0.32
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCNCC5)o4)cc3OC)nc2N1Cc1cc(C)cs1
InChIKey: NRFXELGEDLPQPD-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 589.73, ALogP 3.82, HBA 12, HBD 2, PSA 124.78, QED 0.3
Compound (SMILES): NC1COCC12CCN(c1ncc(Sc3ccnc4c3OC[C@@H]3CCCN43)c3nncn13)CC2
InChIKey: QEDOAJZXNFVUSA-BUSXIPJBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.6, ALogP 1.98, HBA 11, HBD 1, PSA 106.93, QED 0.6
Compound (SMILES): CC(C)N1CCN(c2ncnc3c2ccn3[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)CC1
InChIKey: LGAJXHURPRIDHL-CCOBIDFTSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 594.56, ALogP 3.77, HBA 9, HBD 3, PSA 116.56, QED 0.31
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)C(=O)NC2=O
InChIKey: FNXDLIIXBWJABO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 4.21, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): O=c1c(NCCc2ccc(N3CCC3)cc2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: XAAZSOWADIYNNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.86, ALogP 3.54, HBA 5, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): COc1cccc(CNC(=O)c2cc3cc(-c4ccc5[nH]ncc5c4)ccc3s2)c1
InChIKey: RLTFZPMQDOJIMR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.5, ALogP 5.38, HBA 4, HBD 2, PSA 67.01, QED 0.41
Compound (SMILES): NC(=O)c1nc(-c2ccc(Br)cc2)nc2c1[nH]c(=O)n2-c1ccccc1
InChIKey: ZENLUGMDAAHBTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to recombinant N-terminal his-tagged human CDK2 measured after 240 secs by surface plasmon resonance analysis
Measurement: Kd = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 410.23, ALogP 2.64, HBA 5, HBD 2, PSA 106.66, QED 0.54
Compound (SMILES): NC(=O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: XHHGGOFGIOSQRY-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 615.04, ALogP 6.83, HBA 7, HBD 1, PSA 105.4, QED 0.19
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: OAXNDAMCZRMQIL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 519.44, ALogP 4.52, HBA 4, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)c(F)c1
InChIKey: RWKBNYWTCZHCLH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 486.44, ALogP 2.98, HBA 7, HBD 1, PSA 82.05, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)CC1
InChIKey: YLBWAIKWYYLMEE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 413.48, ALogP 2.8, HBA 5, HBD 1, PSA 79.6, QED 0.53
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nnc(-c2ccc(C)s2)s1
InChIKey: YGSSQARYBAPPNB-CABCVRRESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF-Ni assessed as enzyme activity incubated for 30 min by fluorescamine method
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 422.58, ALogP 3.89, HBA 7, HBD 1, PSA 86.63, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc3c(NC4CCC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: LMLDIEDNVZNNNH-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 89490 nM (pChEMBL 4.050000190734863)
Descriptors: MW 353.47, ALogP 6.17, HBA 2, HBD 2, PSA 40.71, QED 0.46
Compound (SMILES): Cl.O=C([C@@H]1CCCCN1)N1Cc2ccc(-c3cccc(-c4ccccc4)c3Cl)cc2C1
InChIKey: BVOKSZNGZSGDLA-JIDHJSLPSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 416.95, ALogP 5.66, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(C(F)(F)F)c(F)c3)s2)ccc1OCC(=O)O
InChIKey: MQPOSAJMRWLXAX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 458.46, ALogP 5.43, HBA 6, HBD 1, PSA 72.31, QED 0.38
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3O)c2)s1
InChIKey: CXGPROGBGARUHO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 451.96, ALogP 4.55, HBA 6, HBD 3, PSA 108.39, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YUGLGHVRKPLGAA-VPUGGFGBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1003.14
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: FQLLNWUUMBPODU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 425.58, ALogP 4.85, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(C#N)cc3)c2=O)cccc1C(F)(F)F
InChIKey: JASRXKDVFJBGQY-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 429.35, ALogP 2.94, HBA 6, HBD 1, PSA 105.09, QED 0.69
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(-c3ccccc3)c2F)n1
InChIKey: VCYOBICSDKPICM-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 368.41, ALogP 3.12, HBA 6, HBD 3, PSA 79.3, QED 0.53
Compound (SMILES): Cc1nc(C)c2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2n1
InChIKey: DXKNVEFMAHNZGU-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of recombinant human full-length PKMYT1 expressed in insect cells measured after 15 mins by ADP-glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 324.32, ALogP 2.2, HBA 5, HBD 3, PSA 113.34, QED 0.5