lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCC/C=C/[C@@H]1O[C@@]2(O)C(=O)C=C3C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]3[C@@H]2C=C1C
InChIKey: HVSCBXKUDRKNQZ-BINFZLANSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 522.64, ALogP 1.66, HBA 9, HBD 5, PSA 145.91, QED 0.21
Compound (SMILES): COc1ccc(/C(C)=N\OCC(=O)N2CCOCC2)cc1OC1CCCC1
InChIKey: AXJHJFZCYOVDMB-QNGOZBTKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of C-terminal 6His-tagged human PDE4D catalytic domain (244 to 578 residues) expressed in Escherichia coli BL21(DE3) pLysS cells assessed as reduction in 5'-AMP formation using cAMP as substrate by NADPH-coupled assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.45, ALogP 2.62, HBA 6, HBD 0, PSA 69.59, QED 0.54
Compound (SMILES): Cn1ncc(NC2CNC2)c(Cl)c1=O
InChIKey: GZHCENKGUMJQPY-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 214.66, ALogP -0.18, HBA 5, HBD 2, PSA 58.95, QED 0.72
Compound (SMILES): O=C(O)CNCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: LURSKVUJDNYDPG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 373.8, ALogP 2.46, HBA 7, HBD 2, PSA 102.16, QED 0.58
Compound (SMILES): COC[C@H]1CCCN1CCCOc1ccc(-c2nc3ccc(OCCCN4CCC[C@@H]4COC)cc3o2)cc1
InChIKey: LFPGDMCKWMNOOV-CLJLJLNGSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 (unknown origin)
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 537.7, ALogP 5.25, HBA 8, HBD 0, PSA 69.43, QED 0.24
Compound (SMILES): O=C(Cc1ccc(F)cc1F)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIKey: RGULETYTXQJNGH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 429.78, ALogP 4.68, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): C[C@](O)(Cn1nncc1-c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: ANWMMCFSCHWTDE-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competitive binding assay
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 433.37, ALogP 3.36, HBA 6, HBD 2, PSA 103.83, QED 0.6
Compound (SMILES): Cc1c(Cn2cnc(C(=O)N[C@@H]3CCc4c3ncn4C)c2)cnc(N2CC3CC3C2)c1C#N
InChIKey: QBZPGBZHDJOJSL-LADRWXRNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-Pro-Phe-AMC as fluorogenic substrate measured every 2 mins for 12 mins by microplate reader analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 442.53, ALogP 2.11, HBA 8, HBD 1, PSA 104.66, QED 0.65
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](n2c(=O)cc(C3CC3)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
InChIKey: FSIGWVYXPSSUJD-SZPZYZBQSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 559.72, ALogP 4.18, HBA 9, HBD 2, PSA 104.62, QED 0.42
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4S(=O)(=O)c3ccc(C(F)(F)F)cc3)ncc2F)cn1
InChIKey: YBMFRJZLSHFEAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 557.53, ALogP 4.91, HBA 8, HBD 1, PSA 116.8, QED 0.32
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccc(N5CCOCC5)cc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: ASXTXORHWGOEKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 558.06, ALogP 5.65, HBA 7, HBD 1, PSA 97.31, QED 0.27
Compound (SMILES): Cc1cc2occ(-c3nc(-c4ccccc4)c(-c4ccccc4)n3-c3ccc([N+](=O)[O-])cc3)c(=O)c2cc1Cl
InChIKey: VUUDRSRNYDEFPD-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2 alpha in human A498 cells assessed as decrease in relaxation of supercoiled DNA at 10 uM
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 533.97, ALogP 7.85, HBA 6, HBD 0, PSA 91.17, QED 0.17
Compound (SMILES): C[C@H]1CCN(c2nccc(-c3cnn4ncccc34)n2)C1
InChIKey: KXADAXCTIOUNBQ-NSHDSACASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 280.34, ALogP 2.03, HBA 6, HBD 0, PSA 59.21, QED 0.72
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1nc[nH]n1
InChIKey: JXJZDLPFGVRWES-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.36, ALogP 2.94, HBA 4, HBD 3, PSA 99.35, QED 0.64
Compound (SMILES): COc1cc(/C=C/c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)cc(OC)c1
InChIKey: HOJYEHXEQYVTPF-ONEGZZNKSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-stimulated mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.42, ALogP 6.47, HBA 3, HBD 0, PSA 27.69, QED 0.41
Compound (SMILES): Cc1nccc(N2CCCC3CN(C(C)C(=O)Nc4ccc(Cl)cc4)CCC32)n1
InChIKey: FKZCUFMTCZNCJI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.95, ALogP 3.76, HBA 5, HBD 1, PSA 61.36, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: YMCMJVOZVFFIKZ-YTVKDROVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1849.42
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3ccccc13)N(C(=O)N1CCOCC1)CC2
InChIKey: WJQRVJXLNYUTLX-QFIPXVFZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.52, ALogP 3.78, HBA 4, HBD 1, PSA 67.03, QED 0.68
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ncc(C#N)cc43)C[C@@H]21
InChIKey: YCEWCDQCRWLWQD-IAZBLINFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 419.92, ALogP 4.36, HBA 5, HBD 1, PSA 83.6, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3cc(C)cc(C)n3c2NC(C)(C)CC(C)(C)C)cc1
InChIKey: FZVUGZIPXXWGMO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 16330 nM (pChEMBL 4.789999961853027)
Descriptors: MW 379.55, ALogP 6.25, HBA 4, HBD 1, PSA 38.56, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1/C(=N/NC(=O)Nc2ccc3ccccc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: HMGACPOHAUTPHX-HUMVXZKDSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Competitive inhibition of N-terminal His-tagged human OGA using 4-Mu-GlcNAc as substrate assessed as inhibition constant by measuring liberation of nitrophenol preincubated with enzyme followed by substrate addition by Cornish-Bowden method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 402.41, ALogP -0.11, HBA 7, HBD 6, PSA 152.51, QED 0.39
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccccc4)cn3)ncc2Cl)c1
InChIKey: ICOKEPHBAONPHG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 441.84, ALogP 6.7, HBA 5, HBD 2, PSA 62.73, QED 0.36
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2)c1=O
InChIKey: RXUXZIASGJFGBR-OAQYLSRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 415.5, ALogP 1.91, HBA 7, HBD 1, PSA 97.05, QED 0.69
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: BHIJCDLCYUTQCS-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 506.44, ALogP 5.47, HBA 7, HBD 2, PSA 114.27, QED 0.31
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(F)c1
InChIKey: ORVGQXZUODJVDY-PXNMLYILSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in pG5 luc and pBIND transfected HEK293T cells assessed as transcriptional activation incubated for 12 hrs by fluorescence based luciferase assay
Measurement: EC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 312.31, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C3CCOCC3)n(C(C)C3CCOCC3)c12
InChIKey: NCQFGXAYOTVYOT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.6, ALogP 5.75, HBA 8, HBD 0, PSA 84.43, QED 0.35
Compound (SMILES): CNCCC(Oc1ccc(Br)c(F)c1)c1ccccc1
InChIKey: JDMXMWUEDLEMIB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 338.22, ALogP 4.32, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=C(O)C(=O)O
InChIKey: HIAVOBGWISOYNV-GEEYTBSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): CCCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc([S+](C)[O-])n1
InChIKey: IPHSYWMGHCUODD-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by HTRF assay
Measurement: IC50 = 145.4 nM (pChEMBL 6.840000152587891)
Descriptors: MW 399.56, ALogP 3.61, HBA 6, HBD 1, PSA 69.04, QED 0.44
Compound (SMILES): CCc1ccn2ccnc2c1N1CC[C@H](NC(=O)c2csc(-c3ccccc3)n2)C1
InChIKey: FXCVRRMSMWFZEO-SFHVURJKSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki > 12800 nM (pChEMBL 4.89300012588501)
Descriptors: MW 417.54, ALogP 4.03, HBA 6, HBD 1, PSA 62.53, QED 0.53
Compound (SMILES): CC(=O)c1ccc(-c2cncc(Cl)c2N2CCC3(CCNC3=O)CC2)s1
InChIKey: YKCBPTYTUQPUQP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 389.91, ALogP 3.77, HBA 5, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): Nc1nc(CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(-c2cccc(OCc3ccccc3)c2)s1
InChIKey: IJVDCOOTWYMFRR-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor by cell free assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 580.39, ALogP 3.9, HBA 10, HBD 5, PSA 207.96, QED 0.14
Compound (SMILES): CC1(C)C[C@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC[C@H]1O
InChIKey: VDRCTDRTPPONJY-CRAIPNDOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.45, ALogP 4.33, HBA 6, HBD 3, PSA 93.86, QED 0.67
Compound (SMILES): CCN(CC)CCCOc1ccc(/C=C/c2cc(=O)c(O)cn2C)cc1
InChIKey: DNCKUGQXJASDPM-JXMROGBWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor by TR-FRET assay
Measurement: IC50 = 7.06 nM (pChEMBL 8.149999618530273)
Descriptors: MW 356.47, ALogP 3.37, HBA 5, HBD 1, PSA 54.7, QED 0.7
Compound (SMILES): COc1ccc2cc(-c3ccc4c(c3)OCO4)n([C@@H](COc3ccc([N+](=O)[O-])cc3)OC)c(=O)c2c1OC
InChIKey: KCIFLWQJQRFRRR-XMMPIXPASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD measured after 2 hrs by by competitive fluorometric binding assay
Measurement: Ki = 2320.58 nM (pChEMBL 5.630000114440918)
Descriptors: MW 520.49, ALogP 4.55, HBA 10, HBD 0, PSA 120.52, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3ccc([N+](=O)[O-])cc3)CCS2(=O)=O)cc1
InChIKey: PONZEZSIZCOULW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 426.48, ALogP 0.85, HBA 7, HBD 1, PSA 143.92, QED 0.55
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3ccc(Br)cc3)[C@@H]1CO2
InChIKey: SLHJBGQZNOFTDB-IFMALSPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 475.38, ALogP 3.8, HBA 5, HBD 1, PSA 60.03, QED 0.62
Compound (SMILES): COc1ncc(C)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: OAAXYPWUQKUIHK-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.37, ALogP 3.43, HBA 7, HBD 1, PSA 94.82, QED 0.7
Compound (SMILES): COc1ccc(COc2ccc(-c3nccc(O)n3)cc2C#N)cc1
InChIKey: CYAITYWZXMKLOA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 333.35, ALogP 3.31, HBA 6, HBD 1, PSA 88.26, QED 0.77
Compound (SMILES): CCc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: XDVXYKPTWIQPKH-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 510.4, ALogP 2.67, HBA 7, HBD 2, PSA 123.05, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: LJHFNSYHISFHPU-MCQAWPFDSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 16060 nM (pChEMBL 4.789999961853027)
Descriptors: MW 1585.84
Compound (SMILES): N#CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: LIHHNXWXLSAWEL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human liver CatL using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.85, ALogP 2.17, HBA 4, HBD 1, PSA 90.27, QED 0.75
Compound (SMILES): Cc1cc(OCc2cccc(C(=O)O)c2)ccc1OC(F)(F)F
InChIKey: ZVHWTQRFPUZKAR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 326.27, ALogP 4.17, HBA 3, HBD 1, PSA 55.76, QED 0.9
Compound (SMILES): N#CCCn1cc(-n2c(C(F)(F)F)cc3cnc4[nH]ccc4c32)cn1
InChIKey: XYYQXGVWKMFKQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (850 to 1154 residues) expressed in baculovirus expression system
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 344.3, ALogP 3.64, HBA 5, HBD 1, PSA 75.22, QED 0.62
Compound (SMILES): Nc1cc(C2CCNCCc3cccc(c3)-c3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: YWRGWLPPHNREOZ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.55, ALogP 3.51, HBA 7, HBD 3, PSA 110.33, QED 0.36
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(S(=O)(=O)C4CCOCC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: BZUTZGPXMWEYRV-BVSLBCMMSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 533.74, ALogP 4.2, HBA 8, HBD 2, PSA 109.58, QED 0.52
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@H](O)CC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIKey: UMDOYGFEHUBLDT-LPWJVIDDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 349.44, ALogP 1.01, HBA 7, HBD 5, PSA 133.39, QED 0.54
Compound (SMILES): CNC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: ZTANGFJUTBPGLV-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.77, ALogP 4.57, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): COc1cccc(CCn2c3c(c4c(OCCCCCCCCCCCCOc5cccc6c5c5c(n6CCc6cccc(OC)c6)-c6ccccc6C5=O)cccc42)C(=O)c2ccccc2-3)c1
InChIKey: ZNXATLGNLWUEQD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 905.15, ALogP 13.88, HBA 8, HBD 0, PSA 80.92, QED 0.06
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cc(F)cc(F)c1
InChIKey: QJIOPQZNALFNCJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.41, ALogP 4.19, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(OC4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: IHBBNGMPEIMZHM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 596.71, ALogP 5.35, HBA 8, HBD 2, PSA 137.4, QED 0.25
Compound (SMILES): COc1ccc(C=O)cc1OCc1cn(Cc2cc(=O)c(O)co2)nn1
InChIKey: HTRODESYEPWWKX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate by ELISA
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 357.32, ALogP 1.39, HBA 9, HBD 1, PSA 116.68, QED 0.63
Compound (SMILES): CC1CCCCN1c1cc(N2CCN(C(=O)C(C)(C)C)CC2)c([N+](=O)[O-])cc1F
InChIKey: XORFJDMKAFTESZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.5, ALogP 3.81, HBA 5, HBD 0, PSA 69.93, QED 0.56
Compound (SMILES): O=C(O)c1cccc(CNc2ccc3ccccc3c2)c1
InChIKey: RGFMWXYRENZUKS-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 277.32, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCC3CCCC3)cccc21
InChIKey: ZILBYNKRTASLQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 398.53, ALogP 4.04, HBA 5, HBD 1, PSA 60.33, QED 0.58
Compound (SMILES): CCN(Cc1ccc(C(C)C)cc1)C(=O)C1CCCN(c2cccc(OC(C)(C)C(=O)O)c2)C1
InChIKey: QLDVKIXZRZIEDT-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 466.62, ALogP 5.32, HBA 4, HBD 1, PSA 70.08, QED 0.54
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1cccc2c1CCN2CCCN1CCC(O)CC1
InChIKey: UTGNFRSBPHUEQH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 726.32, ALogP 5.39, HBA 10, HBD 4, PSA 134.34, QED 0.12
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2c(F)cccc2Cl)C3)C[C@@H]1C
InChIKey: PSPKETIBTXFNCY-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at europium-labeled human RORgammat LBD assessed as induction of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 509.05, ALogP 3.27, HBA 4, HBD 0, PSA 64.17, QED 0.62
Compound (SMILES): O=C(NC[C@@H](O)CO)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: LZPRKXAUCQPXJS-LJQANCHMSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 471.48, ALogP 3.47, HBA 5, HBD 3, PSA 85.69, QED 0.49
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1
InChIKey: WTRAOVMGXRFINS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 508, ALogP 5.65, HBA 7, HBD 2, PSA 83.92, QED 0.35
Compound (SMILES): O=C(NCC1(CO)COC1)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: XKMCAXWEXUXVHJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 483.49, ALogP 3.52, HBA 5, HBD 2, PSA 74.69, QED 0.5
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(Nc4ccccc4)c3n2)cc1)N1CCNCC1
InChIKey: FJTGDJJEKSSQOW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 410.48, ALogP 3.48, HBA 6, HBD 2, PSA 83.04, QED 0.54
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCNC(=O)c3cc4ccccc4[nH]3)CN2CC)c1O
InChIKey: KYCAHEZFDKQEQL-FCHUYYIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 571.12, ALogP 4.52, HBA 6, HBD 4, PSA 115.92, QED 0.22
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2C[C@H]3CNC[C@H]3C2)CN1)[C@H]1CCCc2cccnc21
InChIKey: LMZNSQMZQDCPCI-FFHOAYQKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha addition and monitered for 90 sec
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 417.6, ALogP 2.76, HBA 5, HBD 2, PSA 43.43, QED 0.8
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: YFCSEWIAHIPYOK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 704.55 nM (pChEMBL 6.150000095367432)
Descriptors: MW 618.75, ALogP 5.98, HBA 6, HBD 3, PSA 133.24, QED 0.2
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(C)c(=O)oc3c2)CCCC1
InChIKey: DUQFJYCFSVXGAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 314.43, ALogP 5.11, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(C(=O)N4CCC(O)CC4)cc3)cn2c1NC(=O)NCc1ccc(OC)c(Cl)c1
InChIKey: OLBBKYMPKKDNHU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 576.1, ALogP 5.45, HBA 6, HBD 3, PSA 108.2, QED 0.27
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4cn(C)c5ccccc45)n3)cc2oc1=O
InChIKey: VAOZXORJUXLWDI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.54, ALogP 4.52, HBA 9, HBD 1, PSA 102.49, QED 0.28
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: PUNAPFWMGAHRRV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 23.71 nM (pChEMBL 7.619999885559082)
Descriptors: MW 604.73, ALogP 5.67, HBA 6, HBD 3, PSA 133.24, QED 0.21
Compound (SMILES): O=C1C=CC(=O)c2cc(Oc3cccs3)ccc21
InChIKey: RDZLWLQIVLMIEV-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of DNA topoisomerase 1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.28, ALogP 3.48, HBA 4, HBD 0, PSA 43.37, QED 0.83
Compound (SMILES): CCC(=O)Nc1cnn(Cn2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: RCWCTOLAXBIRBI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.37, ALogP 3.21, HBA 6, HBD 2, PSA 93.84, QED 0.66
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNC(=O)c3ccc4ccccc4c3)c2C1=O
InChIKey: QCCCPZFGOALEGN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 602.65, ALogP 4.11, HBA 6, HBD 2, PSA 128.88, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccnc(-c5ccc(F)cc5)c4)ccnc3c2)cc1
InChIKey: OWWRMDBDEKIWBK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 469.54, ALogP 6.25, HBA 5, HBD 1, PSA 71.95, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(N)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIKey: DIIQAJOSYHMZBG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 414.39, ALogP 3.97, HBA 5, HBD 3, PSA 101.62, QED 0.47
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIKey: VCIXIONCIFLLFZ-IZLXSDGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 573.74, ALogP 4.61, HBA 7, HBD 2, PSA 109.32, QED 0.4
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)c(F)c2)c1
InChIKey: OZXSYFFTUOOCBN-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 280.68, ALogP 3.76, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): CC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: DJWYMFBIYGAXGZ-PWSUYJOCSA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 322.17
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CCCCN1C(=O)c1cc2cc(O)c(O)cc2o1
InChIKey: VFDBZJHPOCOKKE-HNNXBMFYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 380.4, ALogP 3.48, HBA 5, HBD 3, PSA 103.01, QED 0.6
Compound (SMILES): NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCCO
InChIKey: VZKVSUCQBRRADM-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 408.48, ALogP 2.99, HBA 5, HBD 2, PSA 84.38, QED 0.59
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3oc4ccccc4c3C)cc2)c1C
InChIKey: MDGYEMQZLXSUEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 440.48, ALogP 4.79, HBA 6, HBD 3, PSA 126.47, QED 0.41
Compound (SMILES): Cc1cc(/C=C2\Oc3cc(OCC4CC4)ccc3C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: HZTRXLXFWDPPJS-NHDPSOOVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human HepG2 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 5793 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.48, ALogP 4.95, HBA 5, HBD 1, PSA 82.06, QED 0.64
Compound (SMILES): CCOC(=O)N1CCN(c2cc(N3CCC(C)CC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: KHUHNTDUHARQPW-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inhibition of GPR174 (unknown origin) in cells assessed as incorporation of nuclear localization sequence into transmembrane protein by cellular redistribution assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.45, ALogP 3.25, HBA 6, HBD 0, PSA 79.16, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1ccc(N)nc1
InChIKey: SNTVUSJJYIYECG-LJQANCHMSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 369.37, ALogP 3.59, HBA 4, HBD 3, PSA 88.24, QED 0.66
Compound (SMILES): CCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: IGQCCPXSHBTJOW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 491.95, ALogP 5.56, HBA 7, HBD 2, PSA 69.21, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1)Cc1ccccc1
InChIKey: UUWRECCUXIPDCB-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.56, ALogP 2.96, HBA 5, HBD 1, PSA 91.3, QED 0.65
Compound (SMILES): O=C(NCC1COCCN1)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: LIGFZPSDRDQAPO-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 431.32, ALogP 3.56, HBA 5, HBD 2, PSA 68.18, QED 0.65
Compound (SMILES): C#CC(=O)N1CC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5)cc4)[nH]c23)C1
InChIKey: VZVUGDKZJIUUHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 443.44, ALogP 2.92, HBA 5, HBD 2, PSA 105.72, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3ccc(-c4cnn(C)c4)cn23)cc1
InChIKey: ROOCCVASUMHLFX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 361.41, ALogP 2.67, HBA 6, HBD 1, PSA 73.45, QED 0.59
Compound (SMILES): CN1C[C@H](F)C[C@H]1COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cc(O)cc3cccc(Br)c13)C2
InChIKey: PNEKKHGYCJBYOS-UEKLYDJUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant his-tagged KRAS G12D mutant (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of GDP-GTP exchange rate in presence of recombinant SOS1/GMPPNP incubated for 1 hr by BODIPY fluorescence assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 597.53, ALogP 4.02, HBA 8, HBD 2, PSA 76.99, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2cc(OC)c(O)cc2OC)C2CC2)cc1
InChIKey: RONSOUVGSPQFBT-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 598.72, ALogP 3.29, HBA 8, HBD 3, PSA 134.63, QED 0.24
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: JFJCWTZPZZFWML-ADKRDUOOSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 712.57, ALogP 9.57, HBA 5, HBD 1, PSA 88.96, QED 0.19
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C)s1
InChIKey: DIHQGMJAKVBZHN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.56, ALogP 3.8, HBA 8, HBD 3, PSA 78, QED 0.59
Compound (SMILES): CCOC(=O)/C(=N\Nc1cccc(C)c1)C(=O)C(F)(F)F
InChIKey: RXXUZBDXCWVDIB-ZDLGFXPLSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 7.27 nM (pChEMBL 8.140000343322754)
Descriptors: MW 302.25, ALogP 2.46, HBA 5, HBD 1, PSA 67.76, QED 0.39
Compound (SMILES): O=C1C(Cc2ccc(Br)cc2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: HGNCEJOTLVBUEX-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 405.3, ALogP 5.06, HBA 2, HBD 0, PSA 32.67, QED 0.6
Compound (SMILES): CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)NCc3ccccc3)CC2)n1
InChIKey: RPXDSGUNFNBTML-BVVFMGSASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 473.63, ALogP 4.42, HBA 7, HBD 4, PSA 103.86, QED 0.35
Compound (SMILES): CCCS(=O)(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JFBXFHMDFLCXSX-RASZWPTLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 77.63 nM (pChEMBL 7.110000133514404)
Descriptors: MW 564.87, ALogP 7.93, HBA 4, HBD 1, PSA 80.67, QED 0.33
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)[C@H](F)[C@@H]1O
InChIKey: SPZOHGTXTGPSCS-DQEVTTJGSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 490.52, ALogP 0.67, HBA 10, HBD 3, PSA 162.32, QED 0.37
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(OCC3CC3)cc2)c1
InChIKey: MNVARGUYGPARCP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 311.34, ALogP 3.43, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3ccc(F)c(N)c3)nc12
InChIKey: KGKOMCFVVGEADO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 16.75 nM (pChEMBL 7.78000020980835)
Descriptors: MW 629.72, ALogP 4.03, HBA 10, HBD 2, PSA 144.05, QED 0.27