lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCN1C(=O)C/C(=C\c2ccccc2)C1=O)NO
InChIKey: AHFRWYPXGQTKKY-NTCAYCPXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 330.38, ALogP 2.28, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): CCCNNC(=O)CCCCNC(=O)/C=C/c1cccnc1
InChIKey: DAWMVKMNSDXVNL-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 304.39, ALogP 1.41, HBA 4, HBD 3, PSA 83.12, QED 0.35
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: BSLVITDPFJGYFB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 887.24, ALogP 2.82, HBA 15, HBD 3, PSA 233.33, QED 0.09
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1nc(N)ncc1Cl)c1nccs1
InChIKey: VZYYPMQETGKOIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 70.81 nM (pChEMBL 7.150000095367432)
Descriptors: MW 401.88, ALogP 2.17, HBA 9, HBD 2, PSA 105.98, QED 0.63
Compound (SMILES): Cc1cc(N)c2cc(Nc3nc(-c4cc5ccccc5o4)ncc3F)ccc2c1
InChIKey: AQTCOZMMJSYVAM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of PRMT7 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 384.41, ALogP 5.82, HBA 5, HBD 2, PSA 76.97, QED 0.38
Compound (SMILES): CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1NC1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1
InChIKey: OZRZTXAJEDAUQO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 195.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 514.34, ALogP 2.89, HBA 6, HBD 3, PSA 137.44, QED 0.35
Compound (SMILES): CC1(C)CC(Nc2ccnc3ccc(-c4ccc(C(F)(F)F)nc4)nc23)CCN1
InChIKey: ITAFCVJKUOGFCM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 401.44, ALogP 4.65, HBA 5, HBD 2, PSA 62.73, QED 0.67
Compound (SMILES): Cc1nc(-c2cccs2)c(CCC(=O)N2CCC(C(N)=O)CC2)s1
InChIKey: HRZYWKOZIFTEHZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 363.51, ALogP 2.84, HBA 5, HBD 1, PSA 76.29, QED 0.89
Compound (SMILES): Cc1cc(-n2cc(CN3CC[C@@H](O)[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIKey: OBXNXAOEDFSFFT-JTHBVZDNSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.51, ALogP 2.78, HBA 8, HBD 1, PSA 104.27, QED 0.62
Compound (SMILES): CC(C(=O)N(C)N1C(=O)CSC1c1ccc(O)cc1)c1nsc2ccccc12
InChIKey: FTINACBXEZMUIJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate measured for 3 mins by fluorimetric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.52, ALogP 3.75, HBA 6, HBD 1, PSA 73.74, QED 0.71
Compound (SMILES): Nc1nc2cccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)c2s1
InChIKey: UPRWRNZMVXAVLM-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 441.42, ALogP 2.39, HBA 8, HBD 3, PSA 153.53, QED 0.44
Compound (SMILES): c1ccc(Oc2ccc(-c3ccn[nH]3)nc2)cc1
InChIKey: IAEQGFYNMQTEEN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 30 mins by fluorescence based analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 237.26, ALogP 3.26, HBA 3, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): CNCc1ccccc1-c1csc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: UBZSNVFKGCXXNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 482.97, ALogP 3.46, HBA 6, HBD 1, PSA 109.85, QED 0.67
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)NC1CCOCC1)OC2
InChIKey: IELBXRMZBBFZSN-TWFHBBFESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 292.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 501.62, ALogP 1.89, HBA 7, HBD 3, PSA 114.32, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2nnn(CCCCCCNC(=O)CN)n2)cc1
InChIKey: YBBRFEYTQCXHRG-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 327.39, ALogP 0.85, HBA 7, HBD 2, PSA 122.51, QED 0.66
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc(N4CCOCC4)cc3)nn2)cc1F
InChIKey: VUYORBUMVDIAGM-MGBOEYOKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 411.46, ALogP 3.03, HBA 6, HBD 1, PSA 55.21, QED 0.68
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(/C=C/c2ccccc2)c2oc3ccccc3c12
InChIKey: SOKNHRGEEDHIHG-ZHACJKMWSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of human CDC14A using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.32, ALogP 5.98, HBA 2, HBD 2, PSA 70.67, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(=O)n3nc(C4CC4)cc3[nH]2)cc1
InChIKey: OPCZXFQTAMFRET-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of BRC4-biotinylated peptide from human RAD51 by competitive ELISA
Measurement: EC50 = 190000 nM (pChEMBL 3.7200000286102295)
Descriptors: MW 265.32, ALogP 2.88, HBA 3, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1cn(Cc2cccc(Cl)c2)nn1
InChIKey: NBVAEQYIVGLLBB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of C-terminal His-tagged truncated form of human tyrosinase using L-DOPA as substrate by spectrophotometric assay
Measurement: IC50 = 48330 nM (pChEMBL 4.320000171661377)
Descriptors: MW 352.78, ALogP 2.78, HBA 5, HBD 0, PSA 68.09, QED 0.68
Compound (SMILES): C=CC(=O)N1CC(n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4cn(C5CC5)cn4)c3)n2)C1
InChIKey: HAZUTWBOECECLJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 479.54, ALogP 3.97, HBA 7, HBD 1, PSA 97.94, QED 0.4
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc(C(=O)O)c1
InChIKey: MJUMLKRLTZJGMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 1975 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.35, ALogP 2.01, HBA 8, HBD 3, PSA 149.16, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)ONC(=O)C1CCCCC1
InChIKey: DZKNBCISADIBET-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate by spectrometric analysis
Measurement: IC50 = 41080 nM (pChEMBL 4.389999866485596)
Descriptors: MW 277.32, ALogP 2.95, HBA 4, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): Fc1cc(F)cc(Sc2nc3ccccc3[nH]2)c1
InChIKey: MPUPRBIFAIMXHH-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 19730 nM (pChEMBL 4.710000038146973)
Descriptors: MW 262.28, ALogP 3.99, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): CN(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: PTNFJBUKNHJEPL-RWYGWLOXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 863.05, ALogP 7.87, HBA 12, HBD 3, PSA 175.27, QED 0.08
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1cccc(Br)c1
InChIKey: NDIHSYCEUSPHJG-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.62, ALogP 3.33, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)[C@@H](c1cnccn1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1
InChIKey: NKTRQIVDYTWQDF-XMMPIXPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 2019-nCoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 454.53, ALogP 5.04, HBA 5, HBD 1, PSA 88.33, QED 0.44
Compound (SMILES): Cc1cc(-c2ncc[nH]2)cn(C)c1=O
InChIKey: AUCQGHRRPRBJDE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 189.22, ALogP 1.08, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Nc1nc2cccc(-c3ccc4c(c3)CCN4C(=O)Cc3cccc(OC(F)(F)F)c3)n2n1
InChIKey: ZDOYXZQHXYJFGN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.42, ALogP 4.01, HBA 6, HBD 1, PSA 85.75, QED 0.5
Compound (SMILES): Cc1cccc2c(=O)n(CCC(C)C)sc12
InChIKey: KXFPPFOFRIDCMI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV2 6xHis-tag-Main protease containing modified HRV-3C expressed in Escherichia coli using Mca-AVLQSGFR-K(Dnp)K peptide substrate assessed as fluorescent intensity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.35, ALogP 3.42, HBA 3, HBD 0, PSA 22, QED 0.8
Compound (SMILES): Cc1nccn1CC1CCc2c(c3cc(F)ccc3n2Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: NMUNYHDWBDTBOW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 446.48, ALogP 3.9, HBA 6, HBD 2, PSA 89.15, QED 0.36
Compound (SMILES): Cc1ccccc1Sc1ccc(C(=O)N2CCC(C)(N)CC2)o1
InChIKey: TWCRSSPJHNQQMD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length 6His-tagged wild type recombinant human SHP2 transfected in Escherichia coli BL21 Star (DE3) cells using DiFMUP as substrate preincubated for 40 mins in presence of bisphosphorylated IRS-1 peptide followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 330.45, ALogP 3.69, HBA 4, HBD 1, PSA 59.47, QED 0.93
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=O)[C@@H](C)CC)C(=O)O
InChIKey: GNDDPHBNDGKNKB-OVELHQAISA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33766
Assay: Agonist activity at mouse FPR1
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 663.88, ALogP 2.26, HBA 7, HBD 6, PSA 182.8, QED 0.1
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2cccc(Cl)c2)CC1=O
InChIKey: PYMLATLHUMYAQU-PTNGSMBKSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 320.82, ALogP 2.39, HBA 4, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIKey: BROLJTKQRJMMHO-KDYSTLNUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 2019-nCoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 481.6, ALogP 6.24, HBA 4, HBD 1, PSA 75.44, QED 0.34
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCc1cocn1)OC2
InChIKey: OIFDVDMVGQSEMK-ZYRCWTSVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 427.5, ALogP 2.39, HBA 7, HBD 2, PSA 102.02, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CCC(=O)N[C@@H](CCCN1CCC(Cc2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RDJSQYJQRTVEKU-WXOBWUEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1016.3
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](C(=O)O)[C@@H](O[C@@H]6O[C@@H](C(=O)O)[C@@H](O[C@@H]7O[C@@H](C(=O)O)[C@@H](O[C@@H]8O[C@@H](C(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]8OS(=O)(=O)O)[C@H](O)[C@H]7OS(=O)(=O)O)[C@H](O)[C@H]6OS(=O)(=O)O)[C@H](O)[C@H]5OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YJJSEPMHWNVDCV-RAZCQQGTSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human heparanase expressed in Insect cells assessed as fondaparinux cleavage by measuring disaccharide product incubated for 18 to 21 hrs
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1493.5
Compound (SMILES): O=C(CC[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)NCc1ccccc1
InChIKey: DPMNMEXKPODRQY-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using chromogenic substrate incubated for 1 hr by microplate photometer analysis
Measurement: IC50 = 273.27 nM (pChEMBL 6.559999942779541)
Descriptors: MW 421.43, ALogP 1.42, HBA 6, HBD 3, PSA 155.71, QED 0.39
Compound (SMILES): Cc1cc2nc(C3CCOCC3)cn2cc1NC(=O)c1cccc(C(F)F)n1
InChIKey: INIPPOHZGYKIKM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using biotinylated peptide (IRAK1 activation loop sequence 360-389) as substrate incubated for 2 hrs in presence of 1 mM ATP by mesoscale detection method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.4, ALogP 4.12, HBA 5, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): N[C@@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)C1
InChIKey: WCADNSJQHAGKBX-HXUWFJFHSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 437.5, ALogP 4.37, HBA 6, HBD 1, PSA 89.66, QED 0.45
Compound (SMILES): CC(C)[C@H]1C(=O)N2C[C@]3(C[C@H]2C#N)C(=O)Nc2ccc(cc23)CCCCCN1C(=O)C1CN(c2ccccc2)N=N1
InChIKey: UUPQMCVMSFMADI-RICVXGTHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 553.67, ALogP 3.84, HBA 7, HBD 1, PSA 121.47, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)C(=O)C(CN2CCN(c4ccc(F)cc4)CC2)CC3)cc1
InChIKey: SNZOVRHSZUQNEC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 526.61, ALogP 4.52, HBA 6, HBD 2, PSA 77.81, QED 0.29
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3c2)cc1)N1CCC(N2CCOCC2)CC1
InChIKey: JIBSLIWLWMKJGN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 506.61, ALogP 5.35, HBA 6, HBD 0, PSA 63.22, QED 0.33
Compound (SMILES): Cl.Cl.NCC(=O)NCCCCCCn1nnc(-c2ccc(N3CCOCC3)cc2)n1
InChIKey: RJBKWSCJWSLUIN-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 387.49, ALogP 0.81, HBA 8, HBD 2, PSA 111.19, QED 0.58
Compound (SMILES): CC[C@H](C)[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](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](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(=O)O)NC(=O)[C@H](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](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: NGJOFQZEYQGZMB-QFMZCFQBSA-N
Target: Secretin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47872
Assay: Agonist activity human SCTR stably expressed in CHO-K1 cells assessed as reduction in cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 3298.67
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)N(CCOCCOn3nnc4ccccc43)C(=O)OC(C)(C)C)CC[C@]3(C)[C@H](C[C@H]4OC(=O)C[C@@H](O)[C@]5(C)[C@@H]4[C@@]3(C)CC[C@H]5C(=C)C)[C@@H]12
InChIKey: BAIFQUBXDNRCHY-UUKDXCCCSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal his-tagged human ASK1 (649 to 946 residues) expressed in Escherichia coli using [gamma-32p]ATP as substrate by liquid scintillation counting analysis
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 789.03, ALogP 7.34, HBA 11, HBD 1, PSA 142.31, QED 0.15
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: ZTZVSJUJOHEBFJ-DZUOILHNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin) using Bz-lle-Glu-Gly-Arg-pNA as chromogenic substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 720.9, ALogP 2.55, HBA 9, HBD 7, PSA 217.49, QED 0.07
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(-c3cccc4cccnc34)cc2)cc1)c1ccccc1
InChIKey: BDSZWFATPFKMHJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 480.55, ALogP 5.92, HBA 5, HBD 1, PSA 85.36, QED 0.3
Compound (SMILES): N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc([Se]CCN5CCCC5)cn4)c3)n2)c1
InChIKey: MODCUQIUGMXVIL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 40 mins in presence of ATP by Kinase-Lumi kinase assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 541.52
Compound (SMILES): CC(C)(O)c1cc2c(cnn2CCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: AIYLTRIUQAADGD-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 761.8, ALogP 6.17, HBA 10, HBD 4, PSA 175.62, QED 0.08
Compound (SMILES): NC(=O)CCCC/C=C1\C(=O)OC1CCc1ccccc1
InChIKey: XWRBNJBEHUJLPT-ZROIWOOFSA-N
Target: Phosphatidylserine lipase ABHD16A (SINGLE PROTEIN), Homo sapiens
UniProt: O95870
Assay: Inhibition of recombinant human ABHD16A expressed in HEK293T cells incubated for 1 hr by fluorescence based analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP 2.52, HBA 3, HBD 1, PSA 69.39, QED 0.45
Compound (SMILES): CC(C)CCN1C(=O)[C@@H](C)N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
InChIKey: KPQLWFOHKAXCDJ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 183.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 391.42, ALogP 3.42, HBA 6, HBD 2, PSA 81.59, QED 0.76
Compound (SMILES): CCn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(COCc3c(-c5c(F)cccc5Cl)noc3C3CC3)C4)cc21
InChIKey: WJWCBROUILJJAU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 350.8 nM (pChEMBL 6.460000038146973)
Descriptors: MW 592.11, ALogP 7.9, HBA 6, HBD 1, PSA 80.73, QED 0.21
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(NS(=O)(=O)c2ccccc2C(F)(F)F)c1
InChIKey: HGXQCHMWWSBDDT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 533.55, ALogP 5.89, HBA 6, HBD 2, PSA 97.39, QED 0.31
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MQNIIWVSRIPFQD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 553.59, ALogP 7.04, HBA 5, HBD 2, PSA 88.16, QED 0.24
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C12CC3CC(CC(C3)C1)C2
InChIKey: HHNNZQAYFNMTCX-PUDQNZGFSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 586.73, ALogP 2.55, HBA 5, HBD 4, PSA 141.83, QED 0.36
Compound (SMILES): COc1c(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)ccc2ccccc12
InChIKey: BFYMHFFOURENTM-ISLYRVAYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 364.44, ALogP 6.41, HBA 2, HBD 0, PSA 26.3, QED 0.3
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CC(=O)COc2ccccc2)cc1
InChIKey: VIFUGWDEJDOKTO-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 386.45, ALogP 4.28, HBA 5, HBD 0, PSA 53.35, QED 0.45
Compound (SMILES): COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3cccc(OC(F)F)c3)n2C)c(F)c1
InChIKey: MKEBACBFELQVEL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in CHO cells by cAMP assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 567.44, ALogP 5.58, HBA 7, HBD 1, PSA 83.72, QED 0.27
Compound (SMILES): COc1cc(F)c(-n2c(C3CC(N)C3)cnc2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIKey: MKOWLGOZGKBUKV-SBBUAOTASA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) in HEK293 cells
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 464.42, ALogP 4.22, HBA 6, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: GKXXLTRYYFOADS-GDAVRZBZSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.267 nM (pChEMBL 9.569999694824219)
Descriptors: MW 3971.41
Compound (SMILES): CN1CCN(CC2CCc3c(c4cc(F)ccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
InChIKey: IPQWNMYTXBPMAT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.54, ALogP 2.94, HBA 6, HBD 2, PSA 77.81, QED 0.45
Compound (SMILES): O=C(CCCCCCN1C(=O)C/C(=C\c2cccc(Br)c2)C1=O)NO
InChIKey: KKFUSWGIJYOQOH-GXDHUFHOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 409.28, ALogP 3.05, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): COc1ccc(C(=O)NNc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: SPIDLZYVYQNZOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.42, ALogP 3.68, HBA 7, HBD 2, PSA 93.46, QED 0.4
Compound (SMILES): CCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(Oc3ccccc3)cc2)c2c(N)n[nH]c(=O)c21
InChIKey: XQLFGYUTHBSYAM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 940.7 nM (pChEMBL 6.03000020980835)
Descriptors: MW 506.57, ALogP 4.31, HBA 7, HBD 2, PSA 119.13, QED 0.35
Compound (SMILES): CC(C)(O)C#Cc1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12
InChIKey: DYSAKULSJWLUPC-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 225.14 nM (pChEMBL 6.650000095367432)
Descriptors: MW 389.45, ALogP 2.95, HBA 5, HBD 2, PSA 70.61, QED 0.63
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2cccc(Cl)c2Cl)CC1=O
InChIKey: BJVYRJQTNUFHBU-RAXLEYEMSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.26, ALogP 3.04, HBA 4, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CCCCCOC(=O)ONC(=O)CCCc1ccccc1
InChIKey: NFHWNZNBKPKTKS-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate by spectrometric analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 293.36, ALogP 3.38, HBA 4, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): O=C1/C(=N\Nc2ccccc2)C(C(F)(F)C(F)(F)F)=NN1c1ccccc1
InChIKey: SKSZDRWABGJUAF-CFRMEGHHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH-induced increase in intracellular Ca2+ level by fluorescence based analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 382.29, ALogP 4.05, HBA 4, HBD 1, PSA 57.06, QED 0.64
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: DSJUMBQAVBXQRQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 5-FAM/QXLTM peptide as substrate by FRET assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 370.41, ALogP 3.66, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)c1ccccc1
InChIKey: KVCJCPDFGGEKAQ-XDZXDJIYSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 528.61, ALogP 1.71, HBA 5, HBD 4, PSA 141.83, QED 0.33
Compound (SMILES): CC(=O)C(C)/C(C)=N/NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: FLVRNHWKWNVSHQ-WOJGMQOQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II
Measurement: Ki = 256.32 nM (pChEMBL 6.590000152587891)
Descriptors: MW 290.41, ALogP 2.92, HBA 3, HBD 1, PSA 58.53, QED 0.64
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(NC5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
InChIKey: ZIZAGKWTJFKACS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 725.79, ALogP 4.95, HBA 11, HBD 2, PSA 152.92, QED 0.2
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CCOCC1
InChIKey: NYOBQZJUIUHVBW-XPGKHFPBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 17800 nM (pChEMBL 4.75)
Descriptors: MW 536.63, ALogP 0.76, HBA 6, HBD 4, PSA 151.06, QED 0.37
Compound (SMILES): O=C(N/N=C/c1n[nH]c(-c2ccccc2)c1Cc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIKey: KHCJDHDJPZJGQU-RDRPBHBLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II
Measurement: Ki = 217.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 438.58, ALogP 5.33, HBA 3, HBD 2, PSA 70.14, QED 0.4
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3[C@@H](C)CC4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: YUFPSBJEZFBQQK-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: ASK1 Enzymatic Test: In this test, the fluorescence-resonance energy transfer (TR-FRET) method was used to determine the inhibition effect of the test compounds on ASK1 kinase activity, and the half maximal inhibitory concentration IC50 of the compounds on ASK1 kinase activity was obtained.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.51, ALogP 4.61, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): CN1CCC(C)(C(O)(c2ccccc2)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: WXEBVXDREGFRDR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 365.4, ALogP 4.16, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21
InChIKey: VGHVZCFUQTUMGW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 310.74, ALogP 2.93, HBA 5, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: UHAGWFCSGCXVDX-XPJKXGISSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 1800.06
Compound (SMILES): COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1cc2ccccc2oc1=O
InChIKey: IHXYYTYWXKKMFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 367.36, ALogP 2.01, HBA 6, HBD 2, PSA 105.84, QED 0.53
Compound (SMILES): CC(C)C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C#Cc4ccc(-c5ccccc5)cc4)c3c2)c1
InChIKey: YKRNMLIGWNEDPI-NDEPHWFRSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 486.62, ALogP 6.44, HBA 4, HBD 2, PSA 76.82, QED 0.26
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(-c2ncccn2)n1
InChIKey: SOTMTCKTVAJXDO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 603.73, ALogP 3.58, HBA 12, HBD 1, PSA 113.13, QED 0.26
Compound (SMILES): C=C(F)C(=O)N1CCN(c2nc(CO[C@@H]3CCCN3CCC(=O)NCCOCCOCCC(=O)N[C@@H](C(=O)N3[C@H](O)CC[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIKey: IUCSTKVIBMNYLW-JGYJGYTHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H2030 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1233.91
Compound (SMILES): Cc1c(Nc2cc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccn2)cccc1C(=O)NCCO
InChIKey: JVXDIXWOWJMAIK-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 497.44, ALogP 5.48, HBA 4, HBD 3, PSA 74.25, QED 0.38
Compound (SMILES): COc1cc2nc(NCCNC(=O)CCCCC(=O)NO)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: OVQPKMJKSYHEEI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as decrease in H3K9Me2 level by ICW assay
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 579.7, ALogP 3.32, HBA 10, HBD 5, PSA 149.97, QED 0.1
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1ccn(CC(F)F)n1
InChIKey: QJPVPGXPSNNYLU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 446.46, ALogP 3.05, HBA 8, HBD 1, PSA 95.57, QED 0.6
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(-n3cccn3)cc2)CC1.[I-]
InChIKey: PNVXDAPPMOCWTD-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at human alpha9 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 285.42, ALogP 2.55, HBA 3, HBD 0, PSA 21.06, QED 0.81
Compound (SMILES): COc1cnccc1-c1ccc2ncc(-c3cccc(OC(F)(F)F)c3)n2n1
InChIKey: LHGDJUDCZYLCOA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 386.33, ALogP 4.37, HBA 6, HBD 0, PSA 61.54, QED 0.52
Compound (SMILES): C[Si]1(C)CCCNCC1.Cl
InChIKey: ZAXRMKBMFYIHJB-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus matrix protein 2 expressed in Xenopus laevis oocytes by two-electrode patch clamp assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 143.31
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2cccnn2)n1
InChIKey: RDJGXKKEQKAHIL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 520.6, ALogP 3.12, HBA 11, HBD 1, PSA 109.89, QED 0.32
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCCn1cc(-c2cccnc2)nn1
InChIKey: SOQPPTRKIZLQFU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 378.48, ALogP 3.9, HBA 6, HBD 2, PSA 98.72, QED 0.41
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCc4ccccn4)n(C)n3)n2)c1
InChIKey: STLHAEMNZHIXLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 413.49, ALogP 3.56, HBA 7, HBD 2, PSA 97.62, QED 0.5
Compound (SMILES): CC(C)n1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(-c4cn(C)c5ncnc(N)c45)c(F)c3)nccc21
InChIKey: IIDYHCZPHOBNJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 537.57, ALogP 6.2, HBA 8, HBD 2, PSA 103.65, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1S(=O)(=O)N1CCCC1
InChIKey: DJKYLZQWZXINPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 464.52, ALogP 2.42, HBA 7, HBD 1, PSA 119.08, QED 0.68
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(C#N)cc1)C(C)(C)C
InChIKey: XQBXMURXWMRPQC-FGTMMUONSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 1 hrs by tracer based NanoBRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 400.48, ALogP 0.69, HBA 5, HBD 3, PSA 122.53, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCc1cn(CCCCC3=C[C@H]4Cc5nc6cc(Cl)ccc6c(N)c5[C@H](C3)C4)nn1)CC2
InChIKey: GTDLGKVYCHLYGX-AIYWAUIHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE by Ellman's method
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 689.3, ALogP 8.12, HBA 8, HBD 1, PSA 91.32, QED 0.11