lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCSc1ccncc1C(=O)N1CCc2ccccc2C1
InChIKey: GOXYBMBHJUHIQD-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 18740 nM (pChEMBL 4.730000019073486)
Descriptors: MW 356.45, ALogP 3.24, HBA 4, HBD 1, PSA 70.5, QED 0.64
Compound (SMILES): CS(=O)(=O)N[C@H](C(=O)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)c1ccccc1
InChIKey: LKWFEJKSCFZXAU-DEOSSOPVSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 529.45, ALogP 4.75, HBA 5, HBD 2, PSA 93.09, QED 0.34
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: DDSNVSFUIHQPOI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 419.53, ALogP 5.02, HBA 4, HBD 1, PSA 48.05, QED 0.44
Compound (SMILES): COc1ccc(OC)c2c1CCC(=C\c1cc(OC)c(OC)c(OC)c1Br)/C2=N\O
InChIKey: SFUZBITVCBTPOT-SJIKUXLXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant 6His-tagged EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) autophosphorylation expressed in baculovirus infected Sf9 insect cells preincubated for 10 mins followed by ATP and MgCl2 addition measured after 60 mins by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 478.34, ALogP 4.7, HBA 7, HBD 1, PSA 78.74, QED 0.48
Compound (SMILES): Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)c2ccccc12.[NaH]
InChIKey: QMTHZTQFLVXPBR-BUFQOAPZSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of SENP1 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 327.37, ALogP 4.08, HBA 5, HBD 2, PSA 105.11, QED 0.43
Compound (SMILES): O=C1CS/C(=N/c2nnc(-c3ccc(O)cc3)s2)N1
InChIKey: XOHUYOSNBOXONN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 292.35, ALogP 1.76, HBA 7, HBD 2, PSA 87.47, QED 0.88
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCc2ccccc2[C@H]1C(=O)O
InChIKey: ZQEUYWFUMYARGJ-YSSFQJQWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 410.47, ALogP 2.26, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: XMSSDRGXWYAVDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by enzyme immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 471.54, ALogP 3.4, HBA 6, HBD 1, PSA 112.12, QED 0.48
Compound (SMILES): O=c1c2cnc(Nc3ccc(N[C@@H]4CN5CCC4CC5)cc3)cc2ncn1-c1c(Cl)cccc1Cl
InChIKey: RLDVHWUQESUOKB-HSZRJFAPSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 507.43, ALogP 5.34, HBA 7, HBD 2, PSA 75.08, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccccc3)CC2c2ccc3c(c2)COO3)cc1
InChIKey: DERVQWRXKPSYPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 449.49, ALogP 3.15, HBA 6, HBD 1, PSA 111.29, QED 0.62
Compound (SMILES): CC1(O)CN(c2cc3c(cn2)cnn3-c2ccnc(N)n2)C1
InChIKey: JEDXDKCLMHDEJN-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.32, ALogP 0.36, HBA 8, HBD 2, PSA 105.98, QED 0.7
Compound (SMILES): Cc1ccc(/C(=N\O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: JCLAINPBCVYCMR-CZIZESTLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 374.47, ALogP 1.6, HBA 5, HBD 2, PSA 99.23, QED 0.37
Compound (SMILES): COc1ccc(NCC2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: HWDZHFHEYVMTKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 340.47, ALogP 4.03, HBA 4, HBD 1, PSA 33.73, QED 0.83
Compound (SMILES): CCCCCCCC/C(=C/Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1
InChIKey: MRHUFVHJRMXAEO-XLNRJJMWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 585.62, ALogP 7.53, HBA 7, HBD 1, PSA 103.26, QED 0.15
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6ccc(F)cc6)c5c4)[nH]n3)cc2)CC1
InChIKey: DCCBQEVVRUCPQR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 4.58 nM (pChEMBL 8.34000015258789)
Descriptors: MW 523.62, ALogP 5.37, HBA 6, HBD 3, PSA 90.87, QED 0.27
Compound (SMILES): Nc1nc(-c2cccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)nc2c1c(=O)oc1ccccc12
InChIKey: ITVBEYRJMYJUDW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human CNE-2 cells
Measurement: IC50 = 21070 nM (pChEMBL 4.679999828338623)
Descriptors: MW 490.45, ALogP 3.66, HBA 10, HBD 1, PSA 168.52, QED 0.13
Compound (SMILES): COc1c(B(O)O)cccc1-c1ccc2c(ccc3[nH]ncc32)n1
InChIKey: GSOQMEARYDGDSU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 319.13
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N(C)CC)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: SUAWPVXVZLJYJJ-VZTVURHLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 573.77, ALogP 7.32, HBA 5, HBD 0, PSA 72.91, QED 0.26
Compound (SMILES): CN(C)CCCCn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: JQGPMHWBPBTWBJ-UHFFFAOYSA-N
Target: Plasma membrane ATPase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P05030
Assay: Inhibition of Saccharomyces cerevisiae H+ ATPase pma1 isoform assessed as ATP hydrolysis incubated for 30 mins by colorimetric method
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 335.28, ALogP 5.44, HBA 2, HBD 0, PSA 8.17, QED 0.56
Compound (SMILES): O=C1CC2(C(=O)N1)c1ccc(O)cc1C=Cc1cc(O)ccc12
InChIKey: CENMICNECJQEBB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of recombinant Aldose reductase in rat lens using D,L-glyceraldehyde as substrate in presence of NADPH measured after 4 mins by spectrophotometric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.31, ALogP 1.91, HBA 4, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): CCOC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: IRHYVDDJDDMRKD-MAUXMWESSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.92, ALogP 1.93, HBA 9, HBD 3, PSA 122.39, QED 0.43
Compound (SMILES): [11CH3]n1cc(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc21
InChIKey: AEDUBEGTPWKDCX-UQCBPKKGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 349.43, ALogP 3.03, HBA 4, HBD 3, PSA 66.29, QED 0.27
Compound (SMILES): COc1ccc2nc(-c3ccc(N4CCCC4)cc3)sc2c1
InChIKey: USDALAOPMAJFSV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) aggregates assessed as dissociation constant
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 310.42, ALogP 4.57, HBA 4, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)cc(C(C)(C)C)n1)P(=O)(OC(C)C)OC(C)C
InChIKey: ZCPLAYKZSUDSOZ-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 547.65, ALogP 8.63, HBA 7, HBD 0, PSA 83.95, QED 0.24
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN(C)CCOC
InChIKey: DYELJQHYJPWKJF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 574.73, ALogP 4.29, HBA 9, HBD 1, PSA 115.81, QED 0.21
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(c1ncccc1C)C2
InChIKey: HJBCSRRJWSRKPA-ZJBJCVSYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with compounds for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method relative to control
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 364.44, ALogP 3.13, HBA 5, HBD 1, PSA 54.82, QED 0.83
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(c1ccc(OCCn3cc(CCOCCOc4cc(C(=O)O)nc5c(C)c6nc(C(=O)O)cc(O)c6cc45)nn3)cc1)c1nc(C)cn1[B-]2(F)F
InChIKey: VOUATRAEWHCYOH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR-35 in human HT-29 cells by DMR assay
Measurement: EC50 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 806.59
Compound (SMILES): O=C1Cc2cccc(c2)OCCCOc2cccc(c2)CC(=O)Nc2ccc(nn2)CCCCc2cnnc(c2)N1
InChIKey: MJSOXQYCCGLOSK-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 552.64, ALogP 4.36, HBA 8, HBD 2, PSA 128.22, QED 0.33
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)cc1
InChIKey: MMEAXWHLYHHLOO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.52, ALogP 2.84, HBA 7, HBD 1, PSA 89.07, QED 0.5
Compound (SMILES): CC(O)(CCCc1ccc(F)cc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: DSLAFZCEXGDWJA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 419.5, ALogP 4.92, HBA 3, HBD 2, PSA 60.77, QED 0.6
Compound (SMILES): OC1CCC(n2cc(-c3ncc4ncn(Cc5ccc6ncccc6c5)c4n3)cn2)CC1
InChIKey: RIEIFYOHXRXJEZ-GUAVBDGJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) kinase activity using biotinylated poly-tyrosine as substrate in presence of ATP incubated for 1 hr by AlphaQuest analysis
Measurement: IC50 = 10380 nM (pChEMBL 4.980000019073486)
Descriptors: MW 425.5, ALogP 3.76, HBA 8, HBD 1, PSA 94.54, QED 0.47
Compound (SMILES): O=C(CNc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1)N[C@H]1CCOC1=O
InChIKey: VUFXMFLPPXXZPJ-IZHJOOQXSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity against LasR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 by spectrophotometric assay
Measurement: IC50 = 46820 nM (pChEMBL 4.329999923706055)
Descriptors: MW 443.3, ALogP 3.19, HBA 5, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)Cn2nnnc2N1C
InChIKey: HUJXIGJIEWAMNK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 429.44, ALogP 2.16, HBA 8, HBD 3, PSA 133.72, QED 0.45
Compound (SMILES): COc1cc(CCC(=O)NO)ccc1C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: LGBPJGUANLRUIE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 425.53, ALogP 2.78, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): C[C@@H]1COCCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: NDRFFOKFYGUOKD-CYBMUJFWSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 586.44, ALogP 2.77, HBA 10, HBD 3, PSA 157.6, QED 0.31
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)NCCCOC(=O)CCCCC1SCC2NC(=O)NC21
InChIKey: YYMPNUNLCGMHFW-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase preincubated for 10 mins followed by Bio-HS-Eu(K) substrate addition and measured after 150 mins by HTRF assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 463.56, ALogP 2, HBA 7, HBD 3, PSA 122.83, QED 0.2
Compound (SMILES): COc1cc2nncc(-c3cnc(NC(C)C)c(C)c3)c2cc1O[11CH3]
InChIKey: CDCZTLPFRMEYFM-NUTRPMROSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 338.41, ALogP 3.84, HBA 6, HBD 1, PSA 69.16, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccncc3)CC2)cc1
InChIKey: OKWAUYUTKHCUHK-KNTRCKAVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 361.43, ALogP 0.69, HBA 6, HBD 2, PSA 112.12, QED 0.36
Compound (SMILES): CCCCCCCCCC(N)(P(=O)(O)O)P(=O)(O)O
InChIKey: TWYYYYAFACTHMV-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of ASM (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 317.26, ALogP 2.1, HBA 3, HBD 5, PSA 141.08, QED 0.31
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCC[n+]3ccccc3)ccc12
InChIKey: UBKOBTQJOXUDNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.89, ALogP 5.26, HBA 3, HBD 0, PSA 43.32, QED 0.31
Compound (SMILES): O=C(Cc1ccc(-n2cnc3cc(-c4ccsc4)ccc32)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: UUOLCUOQNSRILY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) by invitro kinase assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 477.51, ALogP 6.95, HBA 4, HBD 1, PSA 46.92, QED 0.3
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccc(Cl)cc1Br
InChIKey: LRQVRSIGZDQGMM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.74, ALogP 6.02, HBA 4, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCCCn1c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc2c1=O.[Na+].[Na+]
InChIKey: NBHQMJDSNJDVQD-UHFFFAOYSA-L
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as chromogenic substrate preincubated with enzyme for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 774.87, ALogP 6.62, HBA 12, HBD 2, PSA 196.98, QED 0.07
Compound (SMILES): CCOCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IEJYZRBPCUHCNN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 449.58, ALogP 2.28, HBA 8, HBD 1, PSA 106.42, QED 0.69
Compound (SMILES): CNCCNCc1cccc(-c2nc(NCc3ccccc3)c(C)c(NC3CCOCC3)n2)c1
InChIKey: NZCNZNYBQKTWAE-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 31.46 nM (pChEMBL 7.5)
Descriptors: MW 460.63, ALogP 3.96, HBA 7, HBD 4, PSA 83.13, QED 0.32
Compound (SMILES): COc1ccc(Nc2ncnc3c2ccn3-c2cccc(N)c2)cc1
InChIKey: CZNNGBSSZNVHIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 331.38, ALogP 3.75, HBA 6, HBD 2, PSA 77.99, QED 0.56
Compound (SMILES): O=C(Nc1cccnc1)c1c[nH]nc1-c1nc2c(-c3cccc(F)c3)cccc2[nH]1
InChIKey: RZLNCRZBVRRFAT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.4, ALogP 4.41, HBA 4, HBD 3, PSA 99.35, QED 0.42
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)n1)c1ccc(NCCO)cc1N1CCC2(CC1)CC2
InChIKey: NEMDYHJAVYVCQV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 498.65, ALogP 3.83, HBA 7, HBD 3, PSA 111.63, QED 0.51
Compound (SMILES): CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc(O)c(C#N)c1
InChIKey: UXTYDZWKKSQQCW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.38, ALogP 3.84, HBA 5, HBD 3, PSA 103.16, QED 0.68
Compound (SMILES): O=C1Nc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2NC1CSCc1c(F)cccc1Cl
InChIKey: MROHAMKWAMGONL-UHFFFAOYSA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of DC-SIGN extracellular domain (unknown origin) expressed in Escherichia coli DE3(BL21) incubated for 1 hrs in presence of Man-Fl-BSA by high-throughput fluorescence-based assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 525.05, ALogP 5.11, HBA 5, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)NCCCCCO)cc4)nn23)cc1
InChIKey: UUUBVRVITMLFJU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 42.93 nM (pChEMBL 7.369999885559082)
Descriptors: MW 431.52, ALogP 3.89, HBA 7, HBD 2, PSA 103.31, QED 0.41
Compound (SMILES): CCC(CF)(CF)c1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)C)n1
InChIKey: RQEDPNZNWMNFLM-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 597.66, ALogP 8.92, HBA 7, HBD 0, PSA 83.95, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3C[C@@H]4OCC[C@@H]4[C@H]32)cc1
InChIKey: IWHQKVIJWHUPQT-DVKXZNKPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease assessed as inhibition constant
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 602.75, ALogP 3.23, HBA 8, HBD 2, PSA 123.63, QED 0.38
Compound (SMILES): COc1cc(F)cc2c(N3CCN(c4ccccc4OC(C)C)CC3)c(C#N)nnc12
InChIKey: WNFFXXOZUVCCEW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGluR7
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.48, ALogP 3.76, HBA 7, HBD 0, PSA 74.51, QED 0.62
Compound (SMILES): O=C(O)CCCNc1nc(NCCc2ccc(O)cc2)nc(N2CCN(c3nc(NCCC(=O)O)nc(Nc4ccc(Oc5ccccc5)cc4)n3)CC2Cc2ccccc2)n1
InChIKey: VIBOGJPAPXRNND-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to fluorescent-labeled BH3 peptide from GST tagged MCL1 (172 to 320 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 15 mins by fluorescence polarization-based competitive binding assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 840.95, ALogP 6.05, HBA 16, HBD 7, PSA 236, QED 0.04
Compound (SMILES): CC(=O)OC1CC[C@H]2[C@@H]3CCC4=CCCC[C@]4(CO)[C@H]3CC[C@]12C
InChIKey: SHRUZOYPFWLBFR-QSPSTWPYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 332.48, ALogP 4.24, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCCN(C)CC1
InChIKey: ULSVNZKPJGBFOI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 599.78, ALogP 4.35, HBA 9, HBD 1, PSA 109.82, QED 0.24
Compound (SMILES): O=C(O)Cc1ccc(Oc2cnc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1
InChIKey: VMWUVJZDDFSOFR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as increase in maximal activation by measuring accumulation of NADH in presence of S0.5 of glucose and NAD by plate reader analysis
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 600.62, ALogP 5.54, HBA 8, HBD 2, PSA 131.89, QED 0.23
Compound (SMILES): Cc1ccc(CS(=O)(=O)NC(=O)C2(C)CCN(c3nc4c(cc3C#N)C(=O)OC4)CC2)cc1
InChIKey: UDMPNYKEHCRGIV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.54, ALogP 2.18, HBA 8, HBD 1, PSA 129.46, QED 0.66
Compound (SMILES): CN(C)CCCOc1ccc(NC(=O)c2nnc(Sc3c(Cl)cncc3Br)s2)cc1
InChIKey: ZMLZIOGJWVYGPZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 528.88, ALogP 5.08, HBA 8, HBD 1, PSA 80.24, QED 0.39
Compound (SMILES): CC(C)(CNc1ccc(C(N)=O)cn1)c1cccc(NC2CNC2)c1
InChIKey: FIMPWUACHDEOHT-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 339.44, ALogP 1.95, HBA 5, HBD 4, PSA 92.07, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: LCVDJDFGKZCWIL-LBCGAXKZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Agonist activity at mouse GCGR expressed in CHO cells assessed as increase in cAMP accumulation
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 4148.59
Compound (SMILES): Cc1nc2c(s1)C(=O)C=C(NCCN(C)C)C2=O
InChIKey: MTUYOFGUEXWKLC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant CDC25A (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 265.34, ALogP 0.87, HBA 6, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): NC(=O)c1cnc2c(ccn2CC(=O)N2CCNCC2)c1
InChIKey: AZPGYEKECUHATH-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 287.32, ALogP -0.43, HBA 5, HBD 2, PSA 93.25, QED 0.8
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2O[C@H]3CCCOc4cccc(c4)CC(=O)N[C@@H](C4CCCCC4)CN1C[C@@H]2O3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: AFUUAGFYLISPHF-IYIHKTFTSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of Hepatitis C virus NS4A-NS3 protease by continuous assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 775.9, ALogP 2.17, HBA 10, HBD 5, PSA 201.7, QED 0.2
Compound (SMILES): CCCCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: HXJWTLYUDABXFG-CABCVRRESA-N
Target: Aminodeoxyfutalosine nucleosidase (SINGLE PROTEIN), Helicobacter pylori (strain J99 / ATCC 700824) (Campylobacter pylori J99)
UniProt: Q9ZMY2
Assay: Inhibition of Helicobacter pylori MTAN assessed as dissociation constant
Measurement: Kd < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 363.53, ALogP 2.65, HBA 6, HBD 3, PSA 91.06, QED 0.59
Compound (SMILES): CC(C)(O)c1cccc(-n2c3nc(Nc4ccc(N5CCN(CCO)CC5)cc4)ncc3c(=O)n2C2C=CCCC2)n1
InChIKey: YSDIMXIZMBRTHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 570.7, ALogP 3.34, HBA 11, HBD 3, PSA 124.57, QED 0.27
Compound (SMILES): CC(=O)N(Cc1ccccc1OCC[18F])c1cnccc1Oc1ccccc1
InChIKey: HCUHRHHLUUZJEQ-VNRZBHCFSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat brain cortex mitochondrial membrane by liquid scintillation spectrometer method
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 380.42, ALogP 4.78, HBA 4, HBD 0, PSA 51.66, QED 0.56
Compound (SMILES): NC[C@@H](C1CCCCC1)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: OFWAGEYNGXQUPC-SFHVURJKSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.51, ALogP 3.72, HBA 4, HBD 1, PSA 59.22, QED 0.91
Compound (SMILES): Cc1ccc(O)cc1Nc1ncnc2cc3c(cc12)S(=O)(=O)C=C3C1CC1
InChIKey: RFDOEZACDDPFFX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.44, ALogP 3.93, HBA 6, HBD 2, PSA 92.18, QED 0.72
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2F)c1-c1ccc(C(F)(F)F)cc1
InChIKey: QTPNWNFECRGPME-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.38, ALogP 5.76, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)N[C@@H]1CCN(c2ccc(-c3cnn(C(F)F)c3)c(F)c2F)C1=O
InChIKey: JMRGOUYTUNLKKY-OAHLLOKOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 499.83, ALogP 4.94, HBA 4, HBD 2, PSA 79.26, QED 0.49
Compound (SMILES): O=C(c1cccc(Nc2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1)N1CCOCC1
InChIKey: OKIKDLBRAJZCGP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 449.46, ALogP 4.04, HBA 5, HBD 2, PSA 83.14, QED 0.48
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: SBNACRDYLQAFAN-KJDZKPBBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 475.97, ALogP 1.86, HBA 5, HBD 2, PSA 104.81, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1C[Se][Se]C[C@@H](C(N)=O)NC1=O
InChIKey: BCEOODQUKGLEEM-XHBZVTFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1068.01
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)c(OCC#N)cc2o1
InChIKey: ZXGOOJXOOLGUEA-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 539.59, ALogP 5.58, HBA 8, HBD 1, PSA 118.05, QED 0.32
Compound (SMILES): COc1ccc(Cl)c(-c2nc(C)c3nnc4ccc(-c5ccnc([18F])c5)cc4n23)c1
InChIKey: LAUDMPJASNSMFC-MIGPCILRSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 419.85, ALogP 5.12, HBA 6, HBD 0, PSA 65.2, QED 0.38
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: SDTKWQXAMOIFHH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.37, ALogP 2.91, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4cccc(F)c4)cs3)cs2)cc(OC)c1
InChIKey: ITMFWOLOINVRKE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 11.06 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.5, ALogP 5.83, HBA 7, HBD 1, PSA 56.27, QED 0.43
Compound (SMILES): Cc1cc(C)n2nc(CCc3cc(O)n4nc(C)cc4n3)nc2n1
InChIKey: MWQJNCZLMGLERH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A (449 to 789 residues) expressed in Escherichia coli BL21(DE3) using cAMP as substrate incubated for 30 mins by HTRF analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 323.36, ALogP 1.58, HBA 8, HBD 1, PSA 93.5, QED 0.62
Compound (SMILES): Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: SISFXJRQKYLROK-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.54, ALogP 3.39, HBA 6, HBD 4, PSA 138.17, QED 0.32
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(C(=O)c5ccccc5)CC4)c3)n2)cn1
InChIKey: RQSNRGUMBXCABQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 454.53, ALogP 5.04, HBA 6, HBD 0, PSA 81.35, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: JANHCNHLQNQZQS-WZMYVTDBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Ac-RM(O2)YR-pNA as substrate
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 3346.91
Compound (SMILES): COc1ccc(C2=NNC(S)C2N(CN2C(=O)/C(=C\c3nnc(-c4ccc(-c5ccc(OC)cc5)cc4)s3)c3ccccc32)C(=O)c2ccccc2)cc1
InChIKey: SOMQKDXESCMJOF-BCJTWVECSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) at 0.1 uM
Measurement: IC50 = 53100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 750.91, ALogP 7.51, HBA 10, HBD 2, PSA 109.25, QED 0.11
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: SMDDFDIPQUPVHJ-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of human ALKBH2 (56 to 258 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 374.3, ALogP 1.92, HBA 5, HBD 2, PSA 113.43, QED 0.85
Compound (SMILES): CC[C@H](O)CNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1OC
InChIKey: LJCWGAFKPMAKIS-HNNXBMFYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.47, ALogP 1.86, HBA 8, HBD 3, PSA 119.59, QED 0.56
Compound (SMILES): COc1ccc(-c2cc3cc4c(=O)c(/C=N/Nc5ccc(C(F)(F)F)cc5)coc4cc3o2)cc1
InChIKey: JJXYJVCUHXNVFT-VVEOGCPPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 478.43, ALogP 6.68, HBA 6, HBD 1, PSA 76.97, QED 0.23
Compound (SMILES): COc1ccc(Nc2c(-c3ccc4[nH]nc(C)c4c3)nc3cnc(N4CCN(C)CC4)cn23)cc1
InChIKey: AWVILKQJPZCVEA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) using C-terminal biotinylated tetra-acetylated histone H4 peptide as substrate incubated for 2.5 hrs by alphascreen assay
Measurement: IC50 = 20540 nM (pChEMBL 4.690000057220459)
Descriptors: MW 468.57, ALogP 4.09, HBA 8, HBD 2, PSA 86.61, QED 0.4
Compound (SMILES): CCC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QJXWSANCYCBGJO-RNEDXHKXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 959.4 nM (pChEMBL 6.019999980926514)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43C=O)[C@@H]1CCC2=O
InChIKey: LHDMACWWIQYSTK-BHHKEHIISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 59979.11 nM (pChEMBL 4.21999979019165)
Descriptors: MW 300.4, ALogP 3.27, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): Nc1ccc(CCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)NCCc5ccc(N)cc5)[C@H](C(=O)NCCc5ccc(N)cc5)C4)cc3)C[C@H]2C(=O)NCCc2ccc(N)cc2)cc1
InChIKey: PWLLOLBVZUSIPU-AXRJLGSNSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 921.12, ALogP 2.83, HBA 10, HBD 8, PSA 261.1, QED 0.06
Compound (SMILES): COc1nc2ccccc2cc1-c1nc2c(cnn2-c2ccc(Br)cc2)c(=O)[nH]1
InChIKey: VEWWTIYTUWYUOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by EGFR Kinase Assay Kit method
Measurement: IC50 = 5827 nM (pChEMBL 5.239999771118164)
Descriptors: MW 448.28, ALogP 4.1, HBA 6, HBD 1, PSA 85.69, QED 0.45
Compound (SMILES): C[C@H]1CN(Cc2cncc(NS(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)c2)CCN1C(=O)C1CCCC1
InChIKey: UMBDKMBVCCMOCE-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgammat LBD (unknown origin) assessed as fluorescent polarization signal measured in presence of fluorescein-labeled LXR agonist T0901317 after 4 hrs by competitive binding assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 545.92, ALogP 5.07, HBA 5, HBD 1, PSA 82.61, QED 0.55
Compound (SMILES): Oc1cc(-c2nn(-c3cc(O)c(O)c(O)c3)c3nnc(-c4ccc(Cl)cc4)nc23)cc(O)c1O
InChIKey: WHIARJHDOZFBBL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 479.84, ALogP 3.43, HBA 11, HBD 6, PSA 177.87, QED 0.21
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ccc(Cl)cc2OCC(=O)O)cc1[N+](=O)[O-]
InChIKey: VTRDVRBVJGKWET-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human ALR2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using D,L-glyceraldehyde as substrate in presence of NADPH by Michaelis-Menten analysis
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 389.75, ALogP 2.51, HBA 6, HBD 2, PSA 142.56, QED 0.55
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1Oc1ccc(N)cn1
InChIKey: RSHJHSSOHYXDLN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 579.59, ALogP 6.3, HBA 8, HBD 3, PSA 137.69, QED 0.17
Compound (SMILES): Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN)CC3)n2)c1
InChIKey: MBTPASBIFTUPRT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of his 6 tagged BRD4 D1 (unknown origin) expressed in Escherichia coli BL21 (DE3) by fluorescence anisotropy assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 536.6, ALogP 6.03, HBA 7, HBD 1, PSA 82.09, QED 0.31
Compound (SMILES): Cn1c(=O)n(C)c2ccc3ccc4ccc1c2c43
InChIKey: FMSQVMMNJBNNML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) preincubated for 10 mins followed by ATP addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 236.27, ALogP 2.62, HBA 3, HBD 0, PSA 26.93, QED 0.46
Compound (SMILES): CC(C)c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: XUIWEDDWEZQAGX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 324.38, ALogP 3.2, HBA 4, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): COc1cnc(Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2scnc2c1
InChIKey: VZSXVSXSMKEFRN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.66, ALogP 4.95, HBA 10, HBD 1, PSA 105.6, QED 0.37
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2Cl)c1C)C(C)(C)C
InChIKey: RKLAEMXTWHARJO-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 497.81, ALogP 5.25, HBA 6, HBD 1, PSA 78.15, QED 0.49
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2cc(F)ccc2COc2ccccc2CNC(=N)NC1=O
InChIKey: KRNQPJZUXBXKDN-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 582.73, ALogP 4.18, HBA 5, HBD 7, PSA 154.46, QED 0.13