lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N4CCN(C(=O)c5ccccc5)CC4)nn23)cc1OC
InChIKey: VKVDAQSSTPPMDU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.52, ALogP 3.01, HBA 7, HBD 0, PSA 89.27, QED 0.44
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(C(=O)O)c(F)c2)s1
InChIKey: RKPZLQTZJIXXBZ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.38, ALogP 3.01, HBA 7, HBD 2, PSA 114.3, QED 0.69
Compound (SMILES): COc1cccc(Cn2c(NCCO)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: ZIVVJVCKDAXYLK-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 359.39, ALogP -0.11, HBA 9, HBD 2, PSA 103.31, QED 0.64
Compound (SMILES): CCC(C)CNCC(=O)N1CCc2ccccc2C1c1ccccc1
InChIKey: SCFTZRBIURNFMU-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.48, ALogP 3.8, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](OC(=O)Cc2ccncc2)CC1
InChIKey: IKQALCFUJBVZDS-SHTZXODSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 309.74 nM (pChEMBL 6.510000228881836)
Descriptors: MW 275.39, ALogP 3.77, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): Cc1nc2ccc(N(C)C(=O)[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2s1
InChIKey: HANKSZYISFNIGD-SUHOFRIBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Galectin-3
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 549.53, ALogP 1.97, HBA 10, HBD 3, PSA 133.83, QED 0.32
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCCCCN3CCN(C)CC3)c2)o1
InChIKey: PUMPILBBQGAQTK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 442.56, ALogP 3.25, HBA 6, HBD 2, PSA 101.04, QED 0.55
Compound (SMILES): CC[S@+]([O-])c1cc(OC)c(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)cc1Cl
InChIKey: ACCVBGCMUHPTIS-PMERELPUSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.97, ALogP 3.96, HBA 8, HBD 1, PSA 109.29, QED 0.52
Compound (SMILES): Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)Nc4ccc(Cl)c(CO)c4)c3)cc21
InChIKey: BWKCEOROFIIAMR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 408.85, ALogP 3.33, HBA 5, HBD 3, PSA 100.01, QED 0.48
Compound (SMILES): COc1cccc(O)c1C(=O)/C=C/c1ccc2cnccc2c1
InChIKey: QRFBDHGXICCQEL-SOFGYWHQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 187.2 nM (pChEMBL 6.730000019073486)
Descriptors: MW 305.33, ALogP 3.85, HBA 4, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cc(F)cc3cn[nH]c23)c(=O)[nH]c1=O
InChIKey: ULHROYIQYNMMKI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to wild type c-MET (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.35, ALogP 2.83, HBA 4, HBD 2, PSA 83.54, QED 0.6
Compound (SMILES): COC(=O)c1ccc(/C=C2/C(=O)N(c3nc(-c4cccc(C#N)c4)cs3)N=C2C)cc1
InChIKey: JFUAKXVMDGNXFL-YBFXNURJSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 16530 nM (pChEMBL 4.78000020980835)
Descriptors: MW 428.47, ALogP 4.27, HBA 7, HBD 0, PSA 95.65, QED 0.46
Compound (SMILES): Cc1c(CN2C(=O)c3ccc(CN4CCCC[C@H]4C(=O)O)cc3C2=O)cccc1-c1ccccc1
InChIKey: PTDFAYROJWQZKI-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 4629 nM (pChEMBL 5.329999923706055)
Descriptors: MW 468.55, ALogP 4.9, HBA 4, HBD 1, PSA 77.92, QED 0.52
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(NC5CCN(C)CC5)cc4)c(F)c3)c2cc1OC
InChIKey: ZQOAPLDBENETKL-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 545.62, ALogP 6.33, HBA 7, HBD 3, PSA 96.98, QED 0.24
Compound (SMILES): COc1ccc(CNCc2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1OCc1cccc(-c2ccccc2)c1C
InChIKey: LHTOOOSWVBCMMX-YOGXEWEVSA-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 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 576.65, ALogP 2.1, HBA 11, HBD 5, PSA 151.35, QED 0.18
Compound (SMILES): CCn1cc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCOCC3)CC2)n1
InChIKey: YZLBNAZPNPUENU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.48, ALogP 1.9, HBA 7, HBD 0, PSA 76.63, QED 0.78
Compound (SMILES): COc1cnc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)cn1
InChIKey: JZMKMBVBZPYQMN-HWKANZROSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 432.38, ALogP 1.8, HBA 7, HBD 0, PSA 94.09, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(-n2cc(COc3cccc4cc(Cl)ccc34)nn2)cc1
InChIKey: QJYLKERRZCGNBA-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 FP2
Measurement: IC50 = 16160 nM (pChEMBL 4.789999961853027)
Descriptors: MW 380.79, ALogP 4.56, HBA 6, HBD 0, PSA 83.08, QED 0.37
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3coc(-c4ccnc(N)c4)n3)c(N3CCN(CC(N)=O)CC3)cc2O1
InChIKey: DJAMFTYVKUPVBI-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 491.55, ALogP 1.89, HBA 9, HBD 3, PSA 152.84, QED 0.47
Compound (SMILES): Cc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: IWQFCWWNERSMJE-SQWJVJANSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 551.71, ALogP 3.4, HBA 7, HBD 3, PSA 135.42, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1sc1nncn12
InChIKey: VIBQQSCMGFVXHL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 235.27, ALogP 1.96, HBA 6, HBD 0, PSA 48.65, QED 0.68
Compound (SMILES): CC(C)(C)c1cccc(CNc2cnc3[nH]cc(-c4cccnc4)c3c2)c1
InChIKey: MIRUXNAUNULTKO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 356.47, ALogP 5.53, HBA 3, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)OCc1ccccc1-c1ccccc1
InChIKey: GHESXCRLIHOYHO-ORYMTKCHSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent probe DAUDA from FABP3 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 23450 nM (pChEMBL 4.630000114440918)
Descriptors: MW 522.6, ALogP 6.31, HBA 5, HBD 1, PSA 82.06, QED 0.26
Compound (SMILES): COc1cccc(-c2noc(C(=O)NCCc3ccc(C(=O)N4CCC4)cc3)n2)c1
InChIKey: OROHFNPSVYBSHZ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.44, ALogP 2.56, HBA 6, HBD 1, PSA 97.56, QED 0.65
Compound (SMILES): Cn1ncc2c(NCc3ccc(F)cc3F)nc(NCCN)nc21
InChIKey: KNDWLEZSFOLSNR-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 6385 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.35, ALogP 1.62, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): O=C1CCC(C(=O)NCC2CCCCCCC2)c2cccnc21
InChIKey: XFNOSONAVDISET-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor transfected in HEK293 cells by calcium influx assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.43, ALogP 3.62, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): C[C@@H]1NC(=O)c2cc(NC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: KNBTXPIMNKGZFB-ZTLMDPNHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1324.47
Compound (SMILES): O=C(O)[C@@H]1CCN(Cc2cnc3c(N4CCc5c(-c6ccccc6)cccc54)nccc3c2)C1
InChIKey: PSISXJRVAJPIDY-JOCHJYFZSA-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 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 450.54, ALogP 4.9, HBA 5, HBD 1, PSA 69.56, QED 0.47
Compound (SMILES): CN1CCN(Cc2cccc(-c3cnc4[nH]nc(-c5cc(F)cc(NC(=O)Nc6cncnc6)c5)c4c3)c2)CC1
InChIKey: CNSBKSNYVJYAOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 537.6, ALogP 4.61, HBA 7, HBD 3, PSA 114.96, QED 0.29
Compound (SMILES): COc1c(COc2ccc(CNCCNC(C)=O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: PPXVQFSCWYOGGD-UHFFFAOYSA-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) incubated for 1 hr by HTRF assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 593.68, ALogP 5.39, HBA 8, HBD 2, PSA 111.07, QED 0.2
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(CSc3ccccc3)CC2)cc1
InChIKey: LAAUOGGEFFTQCD-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 368.59, ALogP 5.54, HBA 3, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): Nc1cn2cc(-c3cscc3Cl)ncc2n1
InChIKey: IHNCLYNQXMAELI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 250.71, ALogP 2.69, HBA 5, HBD 1, PSA 56.21, QED 0.72
Compound (SMILES): Cc1cccc2c(-c3ncc4c(n3)N3CCOC[C@@]3(C)C(=O)N4[C@H]3CC[C@@H](O)CC3)c[nH]c12
InChIKey: ZSIRAWAQTMHYAU-QLODZENZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.54, ALogP 3.18, HBA 6, HBD 2, PSA 94.58, QED 0.63
Compound (SMILES): Cc1ccccc1Oc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: XUBTXJSUJAYPNS-SFHVURJKSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 481.44, ALogP 3.2, HBA 8, HBD 3, PSA 154.61, QED 0.21
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)n5)cc24)CCCCC3)C1
InChIKey: GWIFNRNAHQHJOF-FERBBOLQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 = 11.58 nM (pChEMBL 7.940000057220459)
Descriptors: MW 442.57, ALogP 3.85, HBA 6, HBD 2, PSA 97.03, QED 0.6
Compound (SMILES): Nc1nn(-c2nc(Nc3ccccc3Cl)nc3[nH]ccc23)c2ccccc12
InChIKey: UBSSUWJULKFGFY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 375.82, ALogP 4.28, HBA 6, HBD 3, PSA 97.44, QED 0.44
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(Nc3ccc(/C=C/C(=O)NO)cc3)c12
InChIKey: LWPFQUQSOCFBAM-RMKNXTFCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 470.49, ALogP 4.65, HBA 8, HBD 4, PSA 138.19, QED 0.16
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)COC4)cc12
InChIKey: WGVVTSMURAVCGU-KRWDZBQOSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 365.82, ALogP 3.9, HBA 5, HBD 1, PSA 68.62, QED 0.58
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.[Na+]
InChIKey: VGTZMPFNOSUHJZ-YQLOZXOXSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 472.54, ALogP 7.01, HBA 5, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1OCCCN1CCN(C)CC1
InChIKey: LPYBFTIIWUIRRV-RMKNXTFCSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 492.62, ALogP 4.5, HBA 7, HBD 1, PSA 71.47, QED 0.31
Compound (SMILES): COc1ccc2c(c1)c(C1=C(c3ccc4ccccc4c3)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: QXIGHSDDZCXCHH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 476.54, ALogP 4.66, HBA 6, HBD 1, PSA 78.15, QED 0.35
Compound (SMILES): C=C(C)c1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: TXNYEEFMICSAEO-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.57, ALogP 3.18, HBA 8, HBD 2, PSA 139.72, QED 0.5
Compound (SMILES): COc1cc(O)c2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4
InChIKey: PTEWWARRGIJHQK-GFCCVEGCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) aggregation incubated for 24 hrs by ThT assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.34, ALogP 2.54, HBA 5, HBD 2, PSA 59.95, QED 0.85
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2CC1COC1
InChIKey: DYETZZRDJHRRPW-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 420.88, ALogP 1.51, HBA 9, HBD 1, PSA 99.21, QED 0.53
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc5[nH]ccc5c4)cccc32)c(Cl)cc1CNCCO
InChIKey: KVNDIXQYTWBDNA-DEOSSOPVSA-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 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 463.97, ALogP 5.04, HBA 5, HBD 3, PSA 79.4, QED 0.32
Compound (SMILES): CNc1cc(-c2ccc(=O)n(C)c2)nc(NCc2ccc(OC(F)(F)F)cc2)n1
InChIKey: DZTQKRWVLBDHSR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4BD1 (44 to 168 residues) expressed in Escherichia coli BL23 (DE3) by fluorescence polarization analysis
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 405.38, ALogP 3.39, HBA 7, HBD 2, PSA 81.07, QED 0.65
Compound (SMILES): Cc1n[nH]c2ncc(-c3nnc(C)n3Cc3ccc(Cl)cc3)cc12
InChIKey: UVFPZSQALDIFOG-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 338.8, ALogP 3.53, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCN(C(=O)c4nc(-c5ccc6c(c5)N(C5CCCC5)[C@@H](C)C(=O)N6C)n(-c5ccc(C)cc5)n4)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: ROJDKAAHKNOZPT-TYHGNQNSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of full length BRD4 (unknown origin) transfected in HEK293 cells incubated for 20 hrs measured by NanoBRET BRD4/Histone H3.3 interaction assay kit
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 941.15, ALogP 7.62, HBA 12, HBD 0, PSA 149.14, QED 0.15
Compound (SMILES): CCCCN(CCCc1ccccc1)Cc1ccc2ccccc2c1
InChIKey: NAKYNKMYONGAHY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 331.5, ALogP 6.07, HBA 1, HBD 0, PSA 3.24, QED 0.46
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/C(=O)c2ccc(OCCCCCCCOc3ccc(C(=O)/C=C/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1
InChIKey: RJCBHELYGMNWMX-ALNLEJBCSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX-1 using linoleic acid as substrate
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 682.91, ALogP 10.13, HBA 6, HBD 0, PSA 59.08, QED 0.04
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@]1(c2ccc(OC(F)(F)F)cc2)C[C@@H](F)C1
InChIKey: ZGOXWKPHAZJZFU-ODEMNLNRSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 469.44, ALogP 1.94, HBA 4, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): O=C(NCc1cn2cc(CNC3CCOC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: JWMKBNOHMCDQLC-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.46, ALogP 1.15, HBA 8, HBD 2, PSA 102.03, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ZUVFSXFHLMSSND-OKLNXYDLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of alpha3beta4 nAChRs (unknown origin)
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1312.58
Compound (SMILES): O=C(O)c1ccc(N2CCN(c3cc(C(F)(F)F)ccc3C(F)(F)F)CC2)c(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: FUGZJARFTYFRNS-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Binding affinity to CRM1 (unknown origin) assessed as inhibition of CRM1 binding to IAF-conjugated NES PKI by measuring dissociation constant in the presence of RanGTP by competitive MST analysis
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 571.91, ALogP 6.65, HBA 4, HBD 2, PSA 72.88, QED 0.34
Compound (SMILES): N/C(=N\C(=O)c1ccncc1)N1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: BWYIKHBAINSAIT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 4845.5 nM (pChEMBL 5.320000171661377)
Descriptors: MW 471.35, ALogP 2.7, HBA 6, HBD 2, PSA 126.62, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: SFKYBUJWDFLZLO-YMLTXDRCSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 3378.92
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC4(O)CCNCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: UTFXTWOXDJLLLY-KSVNGYGVSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 472.51, ALogP -1.74, HBA 12, HBD 6, PSA 185.6, QED 0.25
Compound (SMILES): C[C@H](N)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: IXDLERIAAILOMZ-MQRPASIOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Gst-tagged human Pin1 assessed as inhibition constant by Western blot analysis
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 705.71, ALogP -1.19, HBA 9, HBD 8, PSA 286.57, QED 0.1
Compound (SMILES): Nc1nccc(Sc2ccc3nc(N4C[C@H]5C[C@@H](C4)[C@H]5N)cnc3n2)c1Cl
InChIKey: HZNWRFAFSDEIMQ-ORMTXKICSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 399.91, ALogP 2.59, HBA 8, HBD 2, PSA 106.84, QED 0.69
Compound (SMILES): CCC(CC)c1cc(N[C@@H]2CC[C@@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-CHWSQXEVSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CC(C)C[C@H](COCc1ccc(F)cc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: LASLZTNNTZVYMJ-ZRRZKUONSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 4.48, HBA 6, HBD 2, PSA 75.61, QED 0.49
Compound (SMILES): C[C@](O)(Cn1nc(Cl)c2c(C(F)(F)F)cccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: RSHVQUDCXGLFOY-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.78, ALogP 4.38, HBA 6, HBD 2, PSA 103.83, QED 0.53
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccc(S(C)(=O)=O)cc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: PWEFCANUVJGEIK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 554.43, ALogP 5.17, HBA 7, HBD 3, PSA 138.45, QED 0.29
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\CCc3cc(O)ccc3C2=O)cc1
InChIKey: RIAHZTNAMGZBOB-XDJHFCHBSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 365.47, ALogP 4.33, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): Cn1ncc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN)nc21
InChIKey: GSRRPTKAOUKNCZ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 7725 nM (pChEMBL 5.110000133514404)
Descriptors: MW 365.36, ALogP 2.36, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)cc1
InChIKey: RNJCGVLQXVOKGX-VWLOTQADSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 576.44, ALogP 5.14, HBA 6, HBD 2, PSA 117.42, QED 0.3
Compound (SMILES): NCCc1ccc(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(=O)O)c2C(=O)O)C3=O)c1
InChIKey: QPCFHDQETKDGHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H using 5'-GAUCUGAGCCUGGGAGCU-3'-FAM RNA/BHQ-5'-AGCTCCCAGGCTCAGATC-3' DNA as substrate measured after 60 mins by FRET analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 495.4, ALogP 1.55, HBA 10, HBD 8, PSA 235.91, QED 0.15
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2nn[nH]n2)cc1
InChIKey: XMQKWTWPIMYWMG-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 437.55, ALogP 5.79, HBA 4, HBD 2, PSA 87.32, QED 0.42
Compound (SMILES): C=C1CC/C=C(\C)CC[C@@H]2C([C@H](C/C=C(\C)COC(C)=O)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12
InChIKey: DCZJIZRGTZFSQY-PFOMZQQNSA-N
Target: Transient receptor potential cation channel subfamily M member 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q923J1
Assay: Inhibition of mouse TRPM7 expressed in HEK293 cells assessed as inhibition of channel current in presence of 700 uM intracellular Mg2+ by whole cell patch clamp analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.57, ALogP 4.93, HBA 7, HBD 0, PSA 88.13, QED 0.3
Compound (SMILES): COc1ccc(CCOc2c(F)ccc3nc(C(=O)NCc4ccc(OC)cc4)[nH]c(=O)c23)cc1
InChIKey: BUBNLZFUJWJYDP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 477.49, ALogP 3.63, HBA 6, HBD 2, PSA 102.54, QED 0.38
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CN1CCN(c2nc3cccc(C(=O)O)c3s2)CC1
InChIKey: WHBKDPQFQIKOTG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 531.47, ALogP 6.4, HBA 7, HBD 1, PSA 82.7, QED 0.31
Compound (SMILES): Cc1ccc(COc2ccc(CNc3ccccc3)c(O)c2)cc1
InChIKey: HMKTVVSOTVKRHC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 319.4, ALogP 4.89, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(N[C@@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: RKBAKKFIGMZCDD-MUMRKEEXSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 530.59, ALogP 2.76, HBA 10, HBD 1, PSA 120.7, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(C2Nc3ccc([N+](=O)[O-])cc3C3C=CCC32)c1
InChIKey: PADQUVZDTGNTLH-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of NOX2 (unknown origin) expressed in HEK293T cells assessed as inhibition of PMA-induced superoxide production preincubated for 15 mins followed by PMA stimulation and measured after 10 mins by Amplex-red based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.34, ALogP 4.33, HBA 5, HBD 1, PSA 98.31, QED 0.51
Compound (SMILES): Cc1nn2cc1CN(C)CCCCCNC(=O)c1nn(C)c3ccc(cc13)Nc1nccc-2n1
InChIKey: MLGMLMRIPHRFGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length recombinant human SYK
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 459.56, ALogP 2.95, HBA 9, HBD 2, PSA 105.79, QED 0.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: ILLCRYUBFFYODW-IMSYTBADSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to full length human His-tagged ROR1 (937 residues ) assessed as dissociation constant by SPR analysis
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1670.96
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1ccc3ccccc3n1)C2
InChIKey: DHRGMIIKRLPQHF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 608.16, ALogP 5.41, HBA 6, HBD 1, PSA 97.83, QED 0.22
Compound (SMILES): CN1CCC(NC(=O)[C@H]2C[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: QWUFPKCHLDECDK-QVSURHGTSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.54, ALogP -0.09, HBA 10, HBD 4, PSA 147.35, QED 0.43
Compound (SMILES): COc1cn([C@@H](CC(C)C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIKey: PDLAMRDOLIUATC-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 493.95, ALogP 4.97, HBA 6, HBD 2, PSA 121.42, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc3ncc4nnn([C@H](C)c5ccccc5)c4c3c2)cn1
InChIKey: SVGIWHIBRFUTQZ-OAHLLOKOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.47, ALogP 4.61, HBA 6, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1ccc2[nH]ccc2c1
InChIKey: NUMWUFLXKUWOKL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 282.37, ALogP 3.66, HBA 2, HBD 2, PSA 58.88, QED 0.72
Compound (SMILES): O=C(NCc1cn2cc(CNCc3ccc(F)cc3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: PYZAPNIEQXCORB-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 456.48, ALogP 2.7, HBA 7, HBD 2, PSA 92.8, QED 0.39
Compound (SMILES): O=c1cc(OCCCNC2CCN(Cc3ccccc3)CC2)c2ccc(-c3ccnc(F)c3)cc2o1
InChIKey: QOIWOTNCYQAZFP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 2141 nM (pChEMBL 5.670000076293945)
Descriptors: MW 487.58, ALogP 5.02, HBA 6, HBD 1, PSA 67.6, QED 0.2
Compound (SMILES): CC(C)c1ccc2nc3ccccc3c(Nc3ccc(N4CCN(C)CC4)cc3)c2c1
InChIKey: DPHCJUMNUXHMAC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 410.57, ALogP 6.01, HBA 4, HBD 1, PSA 31.4, QED 0.42
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CNC3CCCC3)CC4)nc2N1C1CCCC1
InChIKey: FPKFEJQELSGORT-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 547.7, ALogP 4.15, HBA 8, HBD 2, PSA 102.93, QED 0.51
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccoc2)n2c(nc3cc(Br)ccc32)N1
InChIKey: MISOEBQUFLOPOI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]DPCPX from human A2AAR expressed in human HeLa cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 416.27, ALogP 4.63, HBA 6, HBD 1, PSA 69.29, QED 0.63
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)[C@H]3CCN(c4ccc5ncc(-c6ccccn6)n5n4)C3)cc(C(F)(F)F)c2)CC1
InChIKey: WAILKVZLYWOKPO-NRFANRHFSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 564.62, ALogP 4.02, HBA 8, HBD 1, PSA 81.9, QED 0.38
Compound (SMILES): Cc1nc2nc(C)c(O[C@@H]3CCN(c4ccc(-c5ccc(CN6CCN(C)CC6)nn5)cc4)C3)c(C)n2n1
InChIKey: WMYNCRIFLBESEU-RUZDIDTESA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human SK-BR-3 cells assessed as inhibition of lactate efflux incubated for 4 hrs by automated microplate reader analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 513.65, ALogP 2.91, HBA 10, HBD 0, PSA 87.81, QED 0.39
Compound (SMILES): N#Cc1ccc(COc2cccc(N3C=NN(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c2occc12
InChIKey: NQORHAZIBRHEIZ-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 595.59, ALogP 4.52, HBA 11, HBD 1, PSA 142.24, QED 0.26
Compound (SMILES): COc1cccc(C(=O)N2CCc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc3C2(C)C)c1
InChIKey: WKWGRAKLYALILB-LJQANCHMSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.63, ALogP 4.79, HBA 6, HBD 1, PSA 83.58, QED 0.42
Compound (SMILES): COc1cc(Nc2cc(NC(C)=O)ncc2-c2ccc(F)cn2)nc(S(C)(=O)=O)c1
InChIKey: KEIGGTSBOIAQRO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 (561 to 860 residues) (unknown origin) by HTRF assay
Measurement: IC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 431.45, ALogP 2.79, HBA 8, HBD 2, PSA 123.17, QED 0.61
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3ccc(Br)cc32)N1
InChIKey: ZQGKNGQSIRUNDE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 416.27, ALogP 4.63, HBA 6, HBD 1, PSA 69.29, QED 0.63
Compound (SMILES): CCS(=O)(=O)NCc1cc(-c2cc(C)c(=O)n(C)c2)cc2c1[nH]c(=O)n2Cc1ccccc1
InChIKey: GABGDDXZLUEGSI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from GST-tagged BRD4-BD1 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.56, ALogP 2.49, HBA 6, HBD 2, PSA 105.96, QED 0.44
Compound (SMILES): O=C(Nc1snnc1C(=O)Nc1cccc(OC(F)F)c1)c1cncc(C(F)(F)F)c1
InChIKey: JIUWEWFDCAKDAM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 459.36, ALogP 4.06, HBA 7, HBD 2, PSA 106.1, QED 0.54
Compound (SMILES): CC(=O)c1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1
InChIKey: LRNZETHOQYGLNM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 322.36, ALogP 3.72, HBA 3, HBD 3, PSA 82.19, QED 0.6
Compound (SMILES): CCOCCc1cc2ccccc2nc1-c1ccc(N(CC)CC)nc1
InChIKey: MYNBQWUADVICEH-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.48, ALogP 4.72, HBA 4, HBD 0, PSA 38.25, QED 0.55
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(CC6CC6)CC5)o4)cc3OC)nc2N1C1CCCC1
InChIKey: ODLCOFODIJFOOZ-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 601.76, ALogP 4.31, HBA 11, HBD 1, PSA 115.99, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NZYLJLIBAOOZOM-PUQAZJADSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 1867.13