lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)cc2)ccc1OC(=O)N(C)C
InChIKey: FMXYAIYVEVLHLD-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.37, ALogP 2.23, HBA 6, HBD 2, PSA 100.46, QED 0.63
Compound (SMILES): CC[C@@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(OC)ncnc3C3CC3)nc21
InChIKey: DCSACVSUKUQBSN-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in channel tail current by whole cell patch clamp assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 550.65, ALogP 3.3, HBA 12, HBD 1, PSA 154.74, QED 0.31
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cn(C)c3ccccc23)[nH]1
InChIKey: TWXZUFPTRMFTBN-RPBOFIJWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 503.69, ALogP 5.39, HBA 5, HBD 2, PSA 83.02, QED 0.34
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NLWCAOVKKAKFPB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 505.63, ALogP 6.16, HBA 3, HBD 2, PSA 48.13, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: ILQNQNXHECHYOX-RBAYCRCTSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 expressed in HEK293 cells incubated for 30 mins by FLIPRTetra fluorescent membrane potential assay
Measurement: EC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 7596.8
Compound (SMILES): CCC(=O)CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccccc2)nc1C(N)=O
InChIKey: IWHILOQIJOWDKF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 453.57, ALogP 4.03, HBA 6, HBD 3, PSA 130.83, QED 0.36
Compound (SMILES): COc1cc(CNCCCCN2C(=O)c3cccc4cccc(c34)C2=O)ccc1O
InChIKey: CLRJYSFMIAITSV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 404.47, ALogP 3.72, HBA 5, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc4ccccc4n3)oc12
InChIKey: AUWYCDXSGWMWBW-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 117.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 413.43, ALogP 5.19, HBA 6, HBD 0, PSA 70.79, QED 0.38
Compound (SMILES): C[C@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccc(C#N)cc32)CCN1C
InChIKey: LLPALJXSNNSHCW-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 362.86, ALogP 5.04, HBA 4, HBD 1, PSA 51.42, QED 0.77
Compound (SMILES): CC(C)c1cc(-c2cnn3ccc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)nc23)ccc1C(=O)O
InChIKey: VHCSLWRCKYDLOT-INIZCTEOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110beta/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 548.57, ALogP 6.66, HBA 5, HBD 1, PSA 87.8, QED 0.29
Compound (SMILES): CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)nc12)c1ccccc1F
InChIKey: JGVFDTLFVROGOH-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 437.91, ALogP 5.28, HBA 6, HBD 2, PSA 83.82, QED 0.44
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(OC)cc1
InChIKey: VKBYAIUQLMENJW-SFDSKYPQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 423.51, ALogP 6.64, HBA 2, HBD 2, PSA 62.32, QED 0.26
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: AYWPBCOHUJYCOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) measured after 45 mins by LANCE Ultra assay
Measurement: IC50 = 35.25 nM (pChEMBL 7.449999809265137)
Descriptors: MW 536.63, ALogP 0.1, HBA 11, HBD 1, PSA 116.26, QED 0.5
Compound (SMILES): Nc1cc(Cc2cccc(-c3ccccc3)c2)c2nn[nH]c2n1
InChIKey: VYUQLSIZLCOREU-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins by amplex red dye based assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 301.35, ALogP 3.19, HBA 4, HBD 2, PSA 80.48, QED 0.61
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: BXNOLMGJPGBWLA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 583.65, ALogP 6.09, HBA 6, HBD 4, PSA 131.24, QED 0.16
Compound (SMILES): O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)NCCN1CCOCC1
InChIKey: VWMSARWWPQWQCK-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 509.59, ALogP 2.56, HBA 11, HBD 1, PSA 149.93, QED 0.12
Compound (SMILES): Fc1ccc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)cc1
InChIKey: LEXXFKVQHZEWOF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 525.54, ALogP 6.21, HBA 5, HBD 2, PSA 86.38, QED 0.28
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCCOc2ccccc2)CC1
InChIKey: CBBNQRFXWXBZQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki = 0.01479 nM (pChEMBL 10.829999923706055)
Descriptors: MW 425.33, ALogP 4.61, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CC(=O)NC(C)c1ccc(OCc2c(F)cc(Oc3cccc(OCC4CC4)c3)cc2F)cc1
InChIKey: NKYQKAWURBWRRK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC2 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.51, ALogP 6.32, HBA 4, HBD 1, PSA 56.79, QED 0.38
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(-c3cccc(Cl)c3)cn2)cn1
InChIKey: KLSUVMORJRBIMY-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 421.89, ALogP 3.21, HBA 8, HBD 3, PSA 107.78, QED 0.56
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccnc2)CC1
InChIKey: XGRYGIWQWQUCIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 409.86, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: VEVZMUHLTRGYHA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 348.41, ALogP 2.86, HBA 5, HBD 2, PSA 96.36, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C3(CC(=O)NC3=O)C4)cc2)CC1
InChIKey: GRXZKZDEMVGHOD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human full-length GST-tagged CDK4/cyclinD1 expressed in baculovirus expression system using PEP as substrate incubated for 3 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 461.57, ALogP 2.06, HBA 8, HBD 2, PSA 93.7, QED 0.67
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CC=CCC3)nc12
InChIKey: SJFBTOOXZLJLKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from recombinant human A1 receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 374.47, ALogP 2.94, HBA 6, HBD 1, PSA 66.93, QED 0.84
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccc2Cl)CC1
InChIKey: ULSOYUGFFFZGBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 540.09, ALogP 4.99, HBA 7, HBD 2, PSA 110.44, QED 0.38
Compound (SMILES): CNc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: DMLMKQIHOFYZPV-VWLOTQADSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 538.68, ALogP 5.8, HBA 6, HBD 4, PSA 111.8, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCN2)c1
InChIKey: CFTZQJQBUWLNBG-FQEVSTJZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 455.56, ALogP 3.56, HBA 7, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(C#N)cc2)c(F)c1
InChIKey: DNQYEGVNWFUORS-GUYCJALGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 386.36, ALogP 2.25, HBA 4, HBD 3, PSA 103.25, QED 0.75
Compound (SMILES): CN1CCN(CCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncc(F)cc45)cs3)c2)CC1
InChIKey: LLXXUCJHJNBTGA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.6, ALogP 3.63, HBA 7, HBD 2, PSA 86.38, QED 0.39
Compound (SMILES): O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2
InChIKey: FPUDTUWRAHVTMS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.42, ALogP 4.52, HBA 5, HBD 0, PSA 68.21, QED 0.54
Compound (SMILES): CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl
InChIKey: BVAHPPKGOOJSPU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human A549 cells assessed as reduction in phosphorylation at Y397 residue incubated for 30 mins by Western blot analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.9, ALogP 4.6, HBA 7, HBD 3, PSA 93.1, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Br)ccc1OC(F)F)c1cnn2cccnc12
InChIKey: ROCWQSCNNATQOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 449.21, ALogP 3.74, HBA 6, HBD 2, PSA 97.2, QED 0.48
Compound (SMILES): C[C@@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: STWVLEKJQQRGMO-DYVFJYSZSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of recombinant full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 390.92, ALogP 2.34, HBA 6, HBD 2, PSA 83.3, QED 0.83
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4cncc5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: SBOSVLRBKPEZMQ-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 438.54, ALogP 5.02, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CC(CC(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIKey: MIOJNFUEFAKODM-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of recombinant human COX2 expressed in baculovirus infected Sf21 cells using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.85, ALogP 2.14, HBA 5, HBD 1, PSA 114.61, QED 0.6
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CN1c2ccccc2NC(=O)c2ccccc21
InChIKey: FGGXRZQVSPMHPD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from wild type TSPO (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.47, ALogP 4.44, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): Cc1cccnc1N1CCN(C(=O)N2CCNc3cc(Cl)ccc32)[C@H](C)C1
InChIKey: KQNJKYICBVXZQR-OAHLLOKOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 385.9, ALogP 3.61, HBA 4, HBD 1, PSA 51.71, QED 0.81
Compound (SMILES): CC(NC(=O)Cn1nc2ccccn2c1=O)c1ncc(Cl)cc1F
InChIKey: WNUBLKCSXWIGQZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 349.75, ALogP 1.56, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): Oc1cccc(CC2CCc3cc(O)ccc32)c1
InChIKey: BNBMGBSLFLDHDP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 240.3, ALogP 3.37, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): O=c1[nH]c2ccccc2c2cc(-c3ccco3)cc(Nc3ccccc3)c12
InChIKey: ZAPNBHGFIWFOTQ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (99 to 269 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 5.68, HBA 3, HBD 2, PSA 58.03, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)CSCC(=O)N1
InChIKey: OPCICTJVPFTEFT-IYTQQNEGSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Activation of human NPFF2R overexpressing CHO cells assessed as inhibition of forskolin-stimulated cAMP degradation incubated for 30 mins in presence of IBMX and 10% FBS by fluorescence based assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 4274.02
Compound (SMILES): CN(C)CCN1C(=O)c2ccccc2N(C)C(=O)c2ccccc21
InChIKey: JRBXXARYECIAQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: Ki = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 323.4, ALogP 2.49, HBA 3, HBD 0, PSA 43.86, QED 0.87
Compound (SMILES): C[C@@H](CN1CCOCC1)Oc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: HRZBUHAVTBTHTM-FQEVSTJZSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 520.65, ALogP 4.3, HBA 8, HBD 0, PSA 64.38, QED 0.37
Compound (SMILES): COc1ccc(-c2nnc(-c3ccccc3)o2)cc1S(N)(=O)=O
InChIKey: UWJJFDNYKXWCBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.35, ALogP 2.06, HBA 6, HBD 1, PSA 108.31, QED 0.78
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc(F)c(Br)c1
InChIKey: UXTZYVOYCRNJOM-ONEGZZNKSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 246.03, ALogP 2.84, HBA 2, HBD 0, PSA 43.14, QED 0.59
Compound (SMILES): Cc1ccccc1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: JQRLHKYSZJBRMY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells
Measurement: EC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 574.56, ALogP 7.91, HBA 3, HBD 0, PSA 43.37, QED 0.21
Compound (SMILES): NC1=NC(=O)/C(=C/c2csc(-c3ccc(OC(F)(F)F)cc3)n2)S1
InChIKey: QPYFPCREGHDXRV-YHYXMXQVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 371.37, ALogP 3.64, HBA 6, HBD 1, PSA 77.57, QED 0.83
Compound (SMILES): C#CCNC1CCc2c(OCCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)cccc21
InChIKey: GTFVZIBKTJFULH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 582.77, ALogP 5.07, HBA 7, HBD 1, PSA 66.81, QED 0.2
Compound (SMILES): CCC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1NC(=O)c1cccc(O)n1
InChIKey: QIFVCEARKRPLAN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KB-V1 cells assessed as accumulation of substrate calcein-AM stain measured after 10 mins by fluorometric microplate reader assay
Measurement: IC50 > 18450 nM (pChEMBL 4.734000205993652)
Descriptors: MW 632.72, ALogP 5.5, HBA 10, HBD 2, PSA 131.7, QED 0.18
Compound (SMILES): CNC(=O)c1n[nH]c2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)ccc12
InChIKey: SCGLCFWDLLLGPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK4 expressed in baculovirus infected sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.85, ALogP 3.7, HBA 4, HBD 2, PSA 79.78, QED 0.56
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)CC1
InChIKey: PLEBLNIHUKCNPF-UKILVPOCSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 574.54, ALogP 5.28, HBA 3, HBD 1, PSA 60.85, QED 0.51
Compound (SMILES): Cc1cnc(-c2cnc(Nc3cnc(C#N)cn3)cc2NC[C@H]2CNCCO2)s1
InChIKey: PPKKCBFCZHSYIP-CQSZACIVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.49, ALogP 2.32, HBA 10, HBD 3, PSA 120.67, QED 0.56
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5ccc(Br)cc5)ccc34)CC2)cc1
InChIKey: KSPFBVXXXSEPCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 535.44, ALogP 5.47, HBA 6, HBD 0, PSA 55.15, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: SUYDJGAZOQXONR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 28676 nM (pChEMBL 4.539999961853027)
Descriptors: MW 403.65, ALogP 7.57, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: GYMSRUYUXJKIQR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 312.37, ALogP 3.36, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=c1c2cc(-c3ccncc3)ccc2ncn1Cc1ccccc1
InChIKey: JVYTXBYXDLGJDO-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Binding affinity to GRK1 (unknown origin) by Thermofluor thermal shift assay
Measurement: Kd > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 313.36, ALogP 3.51, HBA 4, HBD 0, PSA 47.78, QED 0.58
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc4cn[nH]c4c3)nc21)NO
InChIKey: LJMACHNDGYEEHH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 > 6663 nM (pChEMBL 5.176000118255615)
Descriptors: MW 464.53, ALogP 2.66, HBA 9, HBD 3, PSA 134.08, QED 0.2
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccc3)nn2)nn1
InChIKey: OPWBHKCHXPSGLM-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by glutamate oxidase/horseradish peroxidase-coupled Amplex UltraRED reagent based fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.55, ALogP 3.2, HBA 7, HBD 2, PSA 114.69, QED 0.33
Compound (SMILES): CN(C)c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccs6)cncc5[nH]4)c3n2)c1
InChIKey: CAAXKOPXFTUZOP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.52, ALogP 4.75, HBA 7, HBD 2, PSA 99.27, QED 0.41
Compound (SMILES): O=C(CCCN1CCC2c3ccccc3NC2C1)Oc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIKey: JJZULEDSKWBYDC-BSYVCWPDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe by Ellman's method
Measurement: IC50 = 44.15 nM (pChEMBL 7.360000133514404)
Descriptors: MW 532.64, ALogP 5.31, HBA 7, HBD 1, PSA 76.46, QED 0.27
Compound (SMILES): CN1CCc2ccc(OCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: SXVOZULUNOLYBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.49, ALogP 3.85, HBA 5, HBD 0, PSA 58.81, QED 0.62
Compound (SMILES): N[C@@H](CO)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: QKKNXONMXNVCIX-QMMMGPOBSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 132000 nM (pChEMBL 3.880000114440918)
Descriptors: MW 264.2, ALogP 0.84, HBA 4, HBD 3, PSA 84.58, QED 0.75
Compound (SMILES): O=C(Nc1cc2oc(N3CCOCC3)nc2nc1N1CCCCC1)c1cccc(-c2cn[nH]c2)n1
InChIKey: AWNQYMPRUUSGOH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP-1 cells assessed as inhibition of LTA-induced TNF-alpha production preincubated for 60 mins followed by LTA stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 102.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 474.53, ALogP 3.09, HBA 9, HBD 2, PSA 125.3, QED 0.45
Compound (SMILES): CCCC(=O)c1cccc(-c2ccc(OC)c3nc(C4CC4)nn23)c1
InChIKey: XLNBACZJMSMRDS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.41, ALogP 4.27, HBA 5, HBD 0, PSA 56.49, QED 0.63
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(-n3cccn3)cc2)n1
InChIKey: NHEGAZXGGOIPDR-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.48, ALogP 2.41, HBA 7, HBD 1, PSA 103.91, QED 0.61
Compound (SMILES): CC(C)(O)COc1ccc(C(F)(F)F)cc1-c1ccc2c(C(C)(C)C)nn(C[C@H]3CCCO3)c2c1
InChIKey: DCMNFXOCFKDKOP-LJQANCHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 expressed in mouse AtT20 cells assessed as activation of G-protein gated inwardly rectifying K+ channels measured every 2 sec for 2 mins by FLIPR membrane potential assay
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 490.57, ALogP 6.35, HBA 5, HBD 1, PSA 56.51, QED 0.44
Compound (SMILES): COC(=O)Cn1cnc2cc(C(=O)NCCCOc3ccc(C(F)(F)F)cc3)c(-c3cccc(Cl)c3)cc2c1=O
InChIKey: ASXLKFZOIWDSCU-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as inhibition of MDP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by MDP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 573.96, ALogP 5.11, HBA 7, HBD 1, PSA 99.52, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NC2CCOCC2)cc1O[C@H](C)c1ccccc1
InChIKey: BOCNDIYYWAKZAC-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.46, ALogP 3.69, HBA 4, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): O=C(N1CCN(c2ccccn2)CC1)N1CCNc2cc(Cl)ccc21
InChIKey: CHQIKNYHGQHEJO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 357.85, ALogP 2.91, HBA 4, HBD 1, PSA 51.71, QED 0.85
Compound (SMILES): CC(=O)N1CCN(C(=O)N2CCN(c3ccccc3C)CC2)c2ccc(Cl)cc21
InChIKey: PNXGKMMEXLTHTB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.92, ALogP 3.76, HBA 3, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): O=C(O)c1cc(F)c(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: DSTDCVGDUDNSTO-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 656.6, ALogP 5.97, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): CCCCNNC(=O)c1ccc2ccccc2c1
InChIKey: KAROTAWAKPGPJD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2844 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.32, ALogP 2.87, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: PLBJQXYTEQHUPH-LSTQPPRASA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Displacement of europium-labeled Eu(A)-mINSL5 from human RXFP4 expressed in CHO-K1 cells
Measurement: Ki = 22.38 nM (pChEMBL 7.650000095367432)
Descriptors: MW 4370.16
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1cccc(OC(F)(F)F)c1
InChIKey: SEFKYOGPWBDWGY-KJZAHQTESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.48, ALogP 7.53, HBA 2, HBD 2, PSA 62.32, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: IJQNSVYCDXMQTF-ISULXFBGSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1671.97
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)[C@@H](C3CCCCC3)N2)c1O
InChIKey: JJJRSKYLYIDEHO-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity in CXCR1 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 413.93, ALogP 3.07, HBA 6, HBD 3, PSA 107.86, QED 0.65
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)cc2)nn1)c1ccc[nH]1
InChIKey: NUROLPALGDROPN-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance based Cheng-Prusoff equation analysis
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 283.29, ALogP 1.23, HBA 5, HBD 3, PSA 95.83, QED 0.67
Compound (SMILES): COc1cc2ccccc2cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
InChIKey: LGRPDWKAHUIEOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 384.4, ALogP 3.53, HBA 6, HBD 2, PSA 97.2, QED 0.49
Compound (SMILES): Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ncnc2n1
InChIKey: ZGPDDVCSBQXPLC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 381.51, ALogP 3.39, HBA 6, HBD 0, PSA 63.39, QED 0.68
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIKey: YTPXNCADDOOFPA-BONSOQDYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Binding affinity to human partial length TRKB expressed in mammalian expression system by kinomescan method
Measurement: Kd = 111.9 nM (pChEMBL 6.949999809265137)
Descriptors: MW 812.91, ALogP 4.99, HBA 12, HBD 2, PSA 165.45, QED 0.13
Compound (SMILES): CC(C)C(=O)N1CC[C@](CO)(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)C1
InChIKey: RWOHIVZSQHNUEH-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged PI3K p110beta expressed in rat Rat1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 0.38, HBA 10, HBD 3, PSA 142.62, QED 0.57
Compound (SMILES): COc1ccc(-c2cccc(C#N)c2)n2nc(C3(C(=O)OCC(C)C)CC3)nc12
InChIKey: INYAKJWKAYBIKC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 390.44, ALogP 3.51, HBA 7, HBD 0, PSA 89.51, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N2Cc3ccc(O)cc3C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C1=O
InChIKey: HSTHLZHYPGORFI-IZFFCAOBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-Diprenorphine from recombinant human delta opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1406.7
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2CCO)n1
InChIKey: FJSYPUHJWSVWBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.84, ALogP 2.57, HBA 7, HBD 2, PSA 97.34, QED 0.54
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccc(N3CCN(C)CC3)n2c1=O)c1ccc(Cl)c(F)c1
InChIKey: RIACAWMEALFJHB-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 446.91, ALogP 1.92, HBA 7, HBD 1, PSA 74.88, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(Cl)c3ccccc23)cc1
InChIKey: NGPQXUQHQLUWLR-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Agonist activity at recombinant full-length human ERRalpha expressed in MG63 cells assessed as transcriptional activation incubated for 18 hrs by dual-Glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.77, ALogP 5.24, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): CCCCNNC(=O)c1cccc2ccccc12
InChIKey: YXRSJSDGHRXZFD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.32, ALogP 2.87, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](NC(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: SBACNZXDGSTOEH-RCOXNQKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human HT1080 cell membrane assessed as inhibition of [125I]MIP1beta-binding incubated for 4 to 6 hrs by topcount assay
Measurement: IC50 = 4959 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.55, ALogP 3.09, HBA 6, HBD 3, PSA 99.25, QED 0.57
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(C(F)(F)F)ccc32)cc1
InChIKey: AHVSKNDQJSDEMD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehyde as substrate
Measurement: IC50 = 2137 nM (pChEMBL 5.670000076293945)
Descriptors: MW 393.39, ALogP 3.56, HBA 4, HBD 2, PSA 87.25, QED 0.47
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)cc(C#Cc4ccc(F)s4)nc32)[C@H](O)[C@@H]1O
InChIKey: WXXFKKWTNMXWEC-CYJAXWMASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]AB-MECA from mouse adrenergic A3 receptor expressed in HEK293 cell membranes assessed as inhibitor constant by radio ligand binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 431.45, ALogP 0.44, HBA 9, HBD 4, PSA 121.53, QED 0.44
Compound (SMILES): CC(=O)c1cnn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIKey: VXHGUKXNONEMAB-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 380.33, ALogP 2.37, HBA 6, HBD 2, PSA 108.01, QED 0.77
Compound (SMILES): Cc1cc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)cc23)ccc1C(=O)O
InChIKey: FDLAPKOLJPJKBA-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 465.55, ALogP 5.97, HBA 3, HBD 2, PSA 86.29, QED 0.38
Compound (SMILES): COc1cc(O)cc(Br)c1O
InChIKey: CMRLMMCGTLUUHA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 219.03, ALogP 1.87, HBA 3, HBD 2, PSA 49.69, QED 0.71
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3cnc4[nH]nc(-c5nc6c(-c7ccoc7)nccc6[nH]5)c4c3)c2)C1
InChIKey: XEAMLXARIWGLNQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 498.5, ALogP 5.06, HBA 7, HBD 2, PSA 112.41, QED 0.34