lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[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(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=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)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: USXYKBGDCBASAS-FOYVPSEESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 4183.51
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(N[C@H]2CC[C@H](N)CC2)ncc1C1CC1
InChIKey: REIGIIMXLHRURG-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 4200.5 nM (pChEMBL 5.380000114440918)
Descriptors: MW 429.59, ALogP 3.96, HBA 7, HBD 3, PSA 110, QED 0.61
Compound (SMILES): CC(=O)Nc1nnc(N2CCN([C@@H](C)c3ccc4c(c3)OCO4)CC2)s1
InChIKey: PLUUAFJXXNCXSD-NSHDSACASA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Human O-GlcNAcase Enzyme Inhibition Assay: 5 μI of the appropriate concentration of a solution of inhibitor in McIlvaine's Buffer (pH 6.5) in 2% DMSO (for a dose response curve calculation) is added into each well of a 384-well plate (Greiner, 781900). Then, 20 nM of His-Tagged hOGA and 10 μM of FL-GlcNAc (Fluorescein mono-beta-D-(2-deoxy-2-N-acetyl) glucopyranoside; Marker Gene Technologies Inc, M1485) were added to the 384-well plate for a final volume of 20 μI. After incubation for 60 min at room temperature, the reaction was terminated by the addition of 10 μL of stop buffer (200 mM glycine, pH 10.75). The level of fluorescence (λex485 nm; (λemm520 nm) was read on a PHERAstar machine. The amount of fluorescence measured was plotted against the concentration of inhibitor to produce a sigmoidal dose response curve to calculate an IC50. All individual data was corrected by subtraction of the background (Thiamet 3 uM=100% inhibition) whilst 0.5% DMSO was considered as the control value (no inhibition).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 375.45, ALogP 2.11, HBA 8, HBD 1, PSA 79.82, QED 0.88
Compound (SMILES): Cl.O=C(CCc1cccs1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: CZRQNXCEEHOHJB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from KOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 2531 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.61, ALogP 5.42, HBA 3, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cc4c(cc3F)NCCC4)CC2)s1
InChIKey: WTYLQNGKABAHPT-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 412.53, ALogP 3.86, HBA 5, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCN
InChIKey: BJPRXMQSJACGCS-LJAQVGFWSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 576.89, ALogP 6.92, HBA 5, HBD 4, PSA 105.48, QED 0.07
Compound (SMILES): CCN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4occn34)n2)S1(=O)=O
InChIKey: NRUJDQAGOKDQBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Enzymatic Activity Assay: Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (5 mU to 10 mU) was incubated with 25 mM Tris (pH 7.5), 0.02 mM EGTA, 0.66 mg/ml of myelin basic protein, 10 mM magnesium acetate, and [33P-ATP] (specific activity of about 500 CPM/pmol, concentration as required). The reaction was initiated by addition of Mg-ATP mix. After incubation for 40 min at room temperature, the reaction was stopped by addition of 5 μl of a 3% phosphoric acid solution. 10 μL of the reaction was then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 469.53, ALogP 2.05, HBA 9, HBD 2, PSA 129.1, QED 0.42
Compound (SMILES): CCCOC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: GALDNASEAMOSET-VWLOTQADSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.59, ALogP 5.8, HBA 4, HBD 1, PSA 42.94, QED 0.34
Compound (SMILES): CCOc1cc(CN2CCC(C)(COc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: QEICEGLMIFIISK-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 1863 nM (pChEMBL 5.730000019073486)
Descriptors: MW 521.63, ALogP 6.67, HBA 5, HBD 1, PSA 68.23, QED 0.3
Compound (SMILES): CC(C)C[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](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)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(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=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)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: GNTJTZKWXHVTME-VEVVMTGTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 5065.78
Compound (SMILES): N=C(N)Nc1nnc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: HDKQIJLECDOGGW-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 439.48, ALogP 2, HBA 6, HBD 4, PSA 137.09, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccsc4)cc3F)ncnc2cc1OC
InChIKey: MFIHMOPJSDWXAR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.56, ALogP 5.72, HBA 7, HBD 2, PSA 102.44, QED 0.27
Compound (SMILES): Cc1cc(Nc2ncc(F)c(-c3ccc4nn(C)c(C(C)C)c4c3)n2)ncc1N1CCNCC1
InChIKey: GOPDWIWLPUUQTK-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin)
Measurement: IC50 = 5.46 nM (pChEMBL 8.260000228881836)
Descriptors: MW 460.56, ALogP 4.15, HBA 8, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CC(C)C[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](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSCC(=O)NCCCC[C@@H](NC(=O)CC[C@@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)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(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=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)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: RGRRKADIVYBCFO-DSVYHAMZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 5072.72
Compound (SMILES): Cc1nc2sc3c(NCc4ccc(C(C)(C)O)cc4)ncnc3c2c(C)c1Cl
InChIKey: JADMTCROWXWLPT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.95, ALogP 5.35, HBA 6, HBD 2, PSA 70.93, QED 0.47
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccc(OCCOCCOCCOCCN2C(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)c3cc(I)ccc32)cc1
InChIKey: KMQJXGANIHXQOS-XICOUIIWSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Binding affinity to CM5 chip-immobilized LC3B (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 3548 nM (pChEMBL 5.449999809265137)
Descriptors: MW 1051.59
Compound (SMILES): Cc1csc(-c2cn(C)c(=O)c3cn(CC4CC(C(=O)NC5CCCCC5)CCN(C)C4)nc23)n1
InChIKey: RTOPGNBTORKABO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.68, ALogP 3.57, HBA 8, HBD 1, PSA 85.05, QED 0.58
Compound (SMILES): Cc1ccc(C[C@@H](COCCC#N)n2c(=N)n(C(C)c3ccc(C)cc3)c3cccnc32)cc1
InChIKey: UEJRZAHCBBDPIN-TUXUZCGSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 453.59, ALogP 5.26, HBA 6, HBD 1, PSA 79.62, QED 0.35
Compound (SMILES): O=C1CNC(=O)/C(=C/c2ccc(C(=O)NO)cc2)N1
InChIKey: AHTUTRXICDVMDB-UITAMQMPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 571.87 nM (pChEMBL 6.239999771118164)
Descriptors: MW 261.24, ALogP -0.61, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): CCc1nn(C(C)c2nn(-c3cccnc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: HXGILKWVAKZSJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.89, ALogP 3.97, HBA 8, HBD 1, PSA 100.33, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)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](CCSC)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@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](C)C(N)=O
InChIKey: ZZSFRIFFCSPDIB-KXVXADKUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 4227.71
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cccc(-n3cc(CN4C(=O)C(=O)c5ccccc54)nn3)c2)cc1
InChIKey: ZWVSYSXUDJDCDL-NTCAYCPXSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of LOX-15 (unknown origin)
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 477.52, ALogP 3.96, HBA 7, HBD 0, PSA 88.4, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(CCC(C)(C)C(=O)O)C2)c(OC(F)F)n1
InChIKey: AHMHQDZHVSRILS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.56, ALogP 4.81, HBA 5, HBD 2, PSA 91.76, QED 0.5
Compound (SMILES): COc1cc(SSC(C)(C)C)c(OC)cc1CCN.Cl
InChIKey: XUXDYWCYEZKJGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 301.48, ALogP 3.74, HBA 5, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: BEGPLMOMCBMKCT-LJAQVGFWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 555.72, ALogP 6.04, HBA 5, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): Cn1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3C(F)(F)F)CC2)c1Cl
InChIKey: YDYRWNFZVSTZQT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 448.86, ALogP 2.7, HBA 7, HBD 0, PSA 85.39, QED 0.61
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: BZSVROCPWUFCSS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 411.38, ALogP 5.91, HBA 5, HBD 1, PSA 60.18, QED 0.43
Compound (SMILES): Cc1ccc(C[C@@H](C(=O)N2CC(C#N)C2)n2c(=N)n(C(C)c3ccc(C)cc3)c3cccnc32)cc1
InChIKey: WYTRELALXGTYAT-UQTORGHUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 478.6, ALogP 4.31, HBA 6, HBD 1, PSA 90.7, QED 0.45
Compound (SMILES): [O-][S+](CCN1CCN(c2ccncc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: OHQVIQCYPAMHKS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 441.55, ALogP 4.02, HBA 4, HBD 0, PSA 42.43, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)CC2(O)C(=O)Nc3cc(Br)ccc32)cc1
InChIKey: BCDOZORFKMSIFP-QHHAFSJGSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full length-His6 tagged PIM2 (1 to 311 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 402.24, ALogP 3.27, HBA 4, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): C[C@H]1CNCC[C@@H]1NC(=O)C1(Cc2cccc(Cl)c2)CC1
InChIKey: UAXCUWULJAVSKD-WFASDCNBSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin from human SSTR4 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 306.84, ALogP 2.78, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(=O)N2CCC(C(=O)N[C@H](CCCCN)C(=O)N3CC[C@H](N)C3)CC2)cc1
InChIKey: YQYRZEZDMHAWCC-AQCFQUHCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1134.68
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: RDIKQPPCBLVPNF-PMERELPUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 560.74, ALogP 5.92, HBA 7, HBD 3, PSA 101.58, QED 0.15
Compound (SMILES): O=C1c2cc(F)ccc2[C@]2(CCN(Cc3ccc(F)cc3)C2=O)N1Cc1cc2ncccc2[nH]1
InChIKey: LBACAWHGMXZBGY-SANMLTNESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 458.47, ALogP 4.12, HBA 3, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): COc1ccc(CN2[C@H](C)c3[nH]c4ccccc4c3C[C@H]2C(=O)NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: QVOLRHFIVLLKJX-DWXRJYCRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 498.58, ALogP 4.1, HBA 5, HBD 4, PSA 106.69, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: DXVRKGXRZQNFPI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis-tagged full-length recombinant human HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1352 nM (pChEMBL 5.869999885559082)
Descriptors: MW 454.53, ALogP 4.08, HBA 4, HBD 3, PSA 86.6, QED 0.31
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=O)CO)n2c(=N)n(C(C)c3ccc(C)cc3)c3ccccc32)cc1
InChIKey: VPHZDMLRKNMGQK-FHZUCYEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.59, ALogP 4.04, HBA 5, HBD 3, PSA 83.04, QED 0.37
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(N[C@H]2CC[C@H](N)CC2)ncc1-c1ccccc1
InChIKey: MGAVNJSRYLPSDA-MXVIHJGJSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 3419.5 nM (pChEMBL 5.46999979019165)
Descriptors: MW 465.62, ALogP 4.75, HBA 7, HBD 3, PSA 110, QED 0.46
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2cccc(-c3ncccn3)c2)c1
InChIKey: JOFVCMFATFJQCO-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 454.6, ALogP 5.73, HBA 5, HBD 0, PSA 58.98, QED 0.39
Compound (SMILES): O=C(O)C(Cn1c2ccc(I)cc2c2cc(I)ccc21)N1C(=O)c2ccccc2C1=O
InChIKey: SFGLNSONEHHWTJ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Binding affinity to human DNMT1 expressed in Escherichia coli assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 636.18, ALogP 4.75, HBA 4, HBD 1, PSA 79.61, QED 0.26
Compound (SMILES): Cn1ccc(-c2cn(C)c(=O)c3cn(C[C@H]4CCN(Cc5ccccc5)C4)nc23)n1
InChIKey: VXGZVULSEFHJSP-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.5, ALogP 2.66, HBA 7, HBD 0, PSA 60.88, QED 0.51
Compound (SMILES): CNC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: CJWQNPWTSUWKLO-DZYZLUEUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.95, ALogP 4.11, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1-c1ccccc1
InChIKey: DILPWWRXPRYDEA-XYOKQWHBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 565.08, ALogP 6.72, HBA 7, HBD 2, PSA 92.27, QED 0.18
Compound (SMILES): CCn1c(C)nc2c(F)cc(-c3nc(Nc4ccc(CNC(=O)CCCCCCC(=O)NO)cc4)ncc3F)cc21
InChIKey: GXMWQAXYHFYSNS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 565.63, ALogP 5.31, HBA 8, HBD 4, PSA 134.06, QED 0.1
Compound (SMILES): CC(C)C[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](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSCC(=O)NCCCC[C@@H](NC(=O)CC[C@@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)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(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=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)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: VCVFSJYUEWWTDK-ZLZZETJQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 5100.78
Compound (SMILES): COc1cc(SCCCF)c(OC)cc1CCN
InChIKey: XAFVGDRNPGLCMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 273.37, ALogP 2.66, HBA 4, HBD 1, PSA 44.48, QED 0.58
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-RYRKJORJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human OVCAR-3 cells assessed as reduction in Rb phosphorylation at T821 residue measured after 120 hrs by AlphaLISA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)Oc2cc(O)ccc21
InChIKey: MNMGQRVKDRTCRQ-MTJSOVHGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.37, ALogP 4.59, HBA 4, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): Cc1nc2sc3c(NC4CC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: VHSSFNRSSBRKFB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 304.81, ALogP 4.08, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\N)c1ccc(Br)cn1
InChIKey: HOIBAJHOXKMJQZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human A3R expressed in CHO-K1 cells assessed as inhibition of 5'-N-ethylcarboxamidoadenosine/forskolin induced cAMP accumulation at 10 uM incubated for 30 mins by schild regression analysis
Measurement: Kd = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 470.11, ALogP 4.59, HBA 6, HBD 1, PSA 103.6, QED 0.26
Compound (SMILES): O=C(c1cncc2ccc(F)cc12)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: WGBIKPCBZHDKAT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to N-terminal His6-tagged recombinant SARS-CoV-2 MPro C145A mutant transfected in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 418.3, ALogP 4.64, HBA 3, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): CNC(=O)c1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: HKIXPZAHPHKWJJ-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to full length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) assessed as inhibition constant using AQT0101 as substrate in presence of ATP by microplate reader analysis
Measurement: Ki = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 599.68, ALogP 3.26, HBA 12, HBD 2, PSA 171.11, QED 0.26
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCO)c2n1
InChIKey: FWIUSGRKDAWGGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 449.94, ALogP 4.3, HBA 7, HBD 2, PSA 92.93, QED 0.41
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCNC(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: IPASVCJCQJHPFT-ZHZULCJRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 86.91 nM (pChEMBL 7.059999942779541)
Descriptors: MW 489.49, ALogP -0.1, HBA 6, HBD 5, PSA 156.94, QED 0.11
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1
InChIKey: DOKILESCUSCJJG-HHHXNRCGSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 585.75, ALogP 4.01, HBA 6, HBD 3, PSA 105.83, QED 0.35
Compound (SMILES): Cc1cccc(Cc2c(C)nc3ncnn3c2N(C)C)c1
InChIKey: VTWDOQRDYOXWPJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.36, ALogP 2.4, HBA 5, HBD 0, PSA 46.32, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: IKFWZENRPDGHAA-RTBQAPNASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.55, ALogP 2.49, HBA 5, HBD 5, PSA 92.95, QED 0.29
Compound (SMILES): CC(C)C[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](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)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(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=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)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: BNWUUGRLOVBMPC-BYRISHOASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 5037.72
Compound (SMILES): CC(C)(C)c1ccc(Cc2sc(N)nc2C(=O)O)cc1
InChIKey: AYYRKHOAVHMIBU-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence based microplate reader assay
Measurement: IC50 = 83180 nM (pChEMBL 4.079999923706055)
Descriptors: MW 290.39, ALogP 3.31, HBA 4, HBD 2, PSA 76.21, QED 0.91
Compound (SMILES): O=C(CO)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: ZNUGWHPANVBLEO-VXKWHMMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 2550 nM (pChEMBL 5.5929999351501465)
Descriptors: MW 475.59, ALogP 1.63, HBA 6, HBD 3, PSA 117.2, QED 0.45
Compound (SMILES): COC(=O)c1ccc2c(Cn3cc(-c4cc(-c5cccc(C#N)c5C)nc(N)n4)nn3)c[nH]c2c1
InChIKey: VTAQVASXCUBRCD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 464.49, ALogP 3.48, HBA 9, HBD 2, PSA 148.39, QED 0.38
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)F)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: DWZIHGHEWITDKK-HOJAQTOUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 528.51, ALogP 2.43, HBA 8, HBD 2, PSA 151.43, QED 0.31
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(C)C)cc1)NC2(C)C
InChIKey: OFGLINJVHQFFRW-QRVBRYPASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 283.46, ALogP 5.21, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CCCCCCCC#Cc1cc(O)cc(=O)[nH]1
InChIKey: FGWRYKCDOKCVPJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in doxycycline induced Flp-In-T-REx-293 cells transfected with GalphaI preincubated for 15 mins in presence of IBMX followed by forskolin stimulation for 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 233.31, ALogP 2.79, HBA 2, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(C2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1
InChIKey: PBBHWCHDMSNZHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase VII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 433.49, ALogP 2.98, HBA 4, HBD 3, PSA 118.36, QED 0.54
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4cccc(F)c4)cc3c2)cs1
InChIKey: AJQDBEKAFCLMQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of NanoLuc fused ULK1 (unknown origin) transfected in NCI-H2030 cells incubated for 2 hrs by tracer K10 based NanoBRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 419.4, ALogP 5.39, HBA 3, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCc3nccnc3C2)c2nc(C)c(C)nc21
InChIKey: GLMBDKLIDHCXRV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation at Thr14 residue in human HCC1569 cells incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 3628 nM (pChEMBL 5.440000057220459)
Descriptors: MW 443.51, ALogP 2.93, HBA 8, HBD 2, PSA 123.05, QED 0.49
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@H](C#N)CC(=O)N[C@@]3(C)CC[C@H]21
InChIKey: ZTQLHQMUCAVYEK-ZVFDJVLSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 7 to 10 mins by automated whole-cell patch clamp recordings
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 435.61, ALogP 4.41, HBA 4, HBD 1, PSA 65.36, QED 0.7
Compound (SMILES): COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(-c4ncc[nH]4)n[nH]c3c2F)c1F
InChIKey: GTWIXNVMRVUZIO-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Activation of GCN2 in HEK293 cells transfected with ATF4 response element preincubated for 30 mins followed by halofuginone addition and measured after 6 hrs by One-Glo reagent based plate reader assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 534.91, ALogP 4.9, HBA 6, HBD 3, PSA 125.65, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1
InChIKey: RNYOIAIBUHJEAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.52, ALogP 2.11, HBA 9, HBD 3, PSA 168.29, QED 0.34
Compound (SMILES): c1cc(-c2ccc3nc(N4CCCC4)ncc3c2)nc(Nc2ccc(N3CCNCC3)nc2)n1
InChIKey: VCZRYZZCLOMGOV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) in presence of ATP
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 453.55, ALogP 3.24, HBA 9, HBD 2, PSA 94.99, QED 0.47
Compound (SMILES): COc1ccc(/C=N/OC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)c(OC)c1OC
InChIKey: SSKJEIYVCFBVQJ-ODCIPOBUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 463.3, ALogP 2.86, HBA 8, HBD 1, PSA 126.51, QED 0.38
Compound (SMILES): Cc1ccc([C@@H]2[C@@H](c3ccc(F)cc3)C(=O)N2C2CCN(C(=O)n3cncn3)CC2)cc1
InChIKey: LVQUCOHNPYQDRR-FGZHOGPDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 433.49, ALogP 3.53, HBA 5, HBD 0, PSA 71.33, QED 0.59
Compound (SMILES): O[C@@H](CNc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: WGNHFGLWDANFBX-NRFANRHFSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 381.44, ALogP 4.32, HBA 5, HBD 3, PSA 86.72, QED 0.42
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)c4c(-c5c(Cl)cccc5Cl)noc4C)cc3F)cccc2cc1OC
InChIKey: HEIJPGKBFFCUHF-QPJJXVBHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 3382 nM (pChEMBL 5.46999979019165)
Descriptors: MW 620.46, ALogP 8.82, HBA 6, HBD 2, PSA 102.69, QED 0.17
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)Cc2ccc(C(C)(C)C)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)cc1
InChIKey: SNHJAZWMZSZXFM-XJKSQIOZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human V2 receptor expressed in CHO cells assessed as inhibition of vasopressin induced cAMP production incubated for 1 hr
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1255.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)c(Cl)c1
InChIKey: ARQACZBYYYOQIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 173.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 378.79, ALogP 2.35, HBA 5, HBD 2, PSA 119.47, QED 0.68
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4ncccc4[N+](=O)[O-])ncc3c2)c1Cl
InChIKey: WLMGRXHXIUSBQM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of full length nanoluc-fused FGFR2 transfected in HEK293T cells assessed as target engagement incubated for 3 hrs in presence of K10 tracer by Nano BRET assay
Measurement: EC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 472.29, ALogP 5.67, HBA 8, HBD 1, PSA 112.3, QED 0.28
Compound (SMILES): O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(/C=N/N3CCCCC3)nc2)c(F)c1
InChIKey: KUJPSLMNNBMNDC-SZMVHAFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using nootkatone as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 398.44, ALogP 3.03, HBA 6, HBD 1, PSA 78.26, QED 0.78
Compound (SMILES): CO[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: BDVRJCQREJAPSI-ATZDWAIDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential incubated for 7 to 10 mins by automated patch clamp method
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 424.93, ALogP 4.53, HBA 6, HBD 0, PSA 62.06, QED 0.62
Compound (SMILES): CC(C)NC(=O)c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1
InChIKey: ATWJOSDBVRWRHS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) in presence of ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.55, ALogP 4.57, HBA 7, HBD 2, PSA 95.93, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(N)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: JHKSWNQMNVDRNQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 528.64, ALogP 3.95, HBA 8, HBD 2, PSA 124.9, QED 0.33
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)(C)C
InChIKey: CHSUEEBESACQDV-GOSISDBHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at HA-tagged human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)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(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)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](CCC(=O)O)C(=O)NCC(=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)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C
InChIKey: AQSSIFXEUWJHSP-HBBODORLSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 4827.54
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(O[C@H]4C[C@H](Oc5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccn5)C4)CC3)no2)C(C)C)cc1
InChIKey: MOMWKZXTQZEWBK-PRVCUHQGSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant
Measurement: Kd = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1068.31
Compound (SMILES): CCc1oc2cccc(Br)c2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: LEJVHYUYHYCFLJ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR V30M mutant (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 596.98, ALogP 5.9, HBA 3, HBD 1, PSA 50.44, QED 0.3
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1cccc2ccccc12
InChIKey: GEPZSHAESGOCGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.55, ALogP 3.25, HBA 8, HBD 3, PSA 159.06, QED 0.27