lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)c1ccc2c(c1)nc(-c1cccn(C)c1=O)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C
InChIKey: VBVLHBZTXWPEKI-RDPSFJRHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG assessed as inhibition constant by patch-clamp assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 505.66, ALogP 3.73, HBA 7, HBD 2, PSA 92.39, QED 0.53
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccccc2)n1
InChIKey: FFZJQKHNKKPZAH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 385.4, ALogP 4.67, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): [O-][S+](c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: LEHQHFLLRYUONA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALKL1196M mutant by discoverX kinome scan assay
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 478.38, ALogP 4.96, HBA 5, HBD 2, PSA 81.59, QED 0.32
Compound (SMILES): CC(=O)N1CCc2sccc2[C@@H]1c1cccc(C)n1
InChIKey: WEYDVTZLNWBWMY-OAHLLOKOSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of HHAT in human HEK293a SHH+ cells incubated with compound for 24 hrs followed by transferred into SHH-Light2 cells cellular incubated for 48 hrs by Renilla/Firefly luciferase reporter assay
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 272.37, ALogP 2.95, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCNC4)n3)cc2)COC1
InChIKey: QMEFVDWFYATDHD-OAHLLOKOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin)
Measurement: IC50 = 25.86 nM (pChEMBL 7.590000152587891)
Descriptors: MW 437.47, ALogP 3.82, HBA 7, HBD 3, PSA 80.33, QED 0.61
Compound (SMILES): CC1(O)CCOc2cc(Cl)ccc21
InChIKey: BRVNEJNUXHKOGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK in presence of AMP-PNP by SPR analysis
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 198.65, ALogP 2.33, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): CC(=O)Nc1cc2c(-c3cccc(S(=O)(=O)N(C)C)c3)cn(C)c2cn1
InChIKey: ZLPIVHFIHIBJHH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.45, ALogP 2.45, HBA 5, HBD 1, PSA 84.3, QED 0.76
Compound (SMILES): COc1cccc(CC2NC(=O)CNC2=O)c1I
InChIKey: OQNDWQQMRLTPHQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.15, ALogP 0.46, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3c2CCN3)c(F)c1)c1c[nH]cc(-c2ccc(F)cc2)c1=O
InChIKey: DGMFNZXEGKFREH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.44, ALogP 4.73, HBA 5, HBD 3, PSA 96.11, QED 0.4
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)s1
InChIKey: ZAPDUWZDUFOOBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 515.62, ALogP 5.62, HBA 8, HBD 2, PSA 87.97, QED 0.28
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc3ccccc23)c(F)c1
InChIKey: VSXGTXFQUYFJCN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 294.32, ALogP 4.83, HBA 1, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](O)C[C@H]1C(=O)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: KZUQRBDBFQHGDF-NDKRRWIDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 680.72, ALogP 4.91, HBA 6, HBD 2, PSA 79.36, QED 0.25
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4cncc(Cl)c4)c3Cl)CC2=O)CCO1
InChIKey: ADUSWAORGLLWAE-ODIUBACGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(Dnp)-D-R-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 447.37, ALogP 4.59, HBA 4, HBD 2, PSA 78.31, QED 0.72
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC(N)c3ccccc3)nc21
InChIKey: ANIPTCWKQVODOH-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 427.43, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\c4ccc5c(c4)OCCO5)C(=O)N3)cc2)CC1
InChIKey: PBDZKKHARXQKND-RGEXLXHISA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 419.49, ALogP 2.15, HBA 7, HBD 2, PSA 78.43, QED 0.74
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)n1
InChIKey: INRNILCXHRZIOZ-NSHDSACASA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 366.39, ALogP 2.88, HBA 6, HBD 1, PSA 58.87, QED 0.91
Compound (SMILES): O=C(Nc1nc(C2CC2)cs1)C1COc2ccccc2C1
InChIKey: RADSFDBMECJNMV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in Flp-In-CHO cells assessed as NECA-mediated cAMP accumulation incubated for 30 to 60 mins followed by NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.38 +/- 0.03 No_unit)
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 300.38, ALogP 3.21, HBA 4, HBD 1, PSA 51.22, QED 0.95
Compound (SMILES): O=C(Nc1cnc2n1CCCC2)c1cn2cc(Cl)cnc2n1
InChIKey: NZUULCDQIMFQPI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in Flp-In-CHO cells assessed as NECA-mediated cAMP accumulation incubated for 30 to 60 mins followed by NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.38 +/- 0.03 No_unit)
Measurement: EC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 316.75, ALogP 2.17, HBA 6, HBD 1, PSA 77.11, QED 0.79
Compound (SMILES): Brc1ccc2c(c1)OC1(C=C2)CCNCC1
InChIKey: VRRPRNLUEAXHRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 488.4 nM (pChEMBL 6.309999942779541)
Descriptors: MW 280.17, ALogP 2.98, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): Cc1ccc(C2C=C(c3ccccc3)N=C(Nc3nc(N)nc(N4CCOCC4)n3)O2)cc1
InChIKey: FYBDEBJIQGMGEQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal GST/His-tagged human recombinant DPP-8 (1 to 898 residues) expressed in Sf9 insect cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 443.51, ALogP 3.18, HBA 9, HBD 2, PSA 110.78, QED 0.63
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3ccc(N4CC[C@@H](Oc5c(C)nc6nc(C)nn6c5C)C4)cc3)nn2)CC1
InChIKey: OTGXLOMINXVRCP-AREMUKBSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 541.66, ALogP 2.83, HBA 10, HBD 0, PSA 104.88, QED 0.36
Compound (SMILES): Oc1ccc(CCn2c(-c3ccccc3)n[nH]c2=S)c(O)c1
InChIKey: PSIKSHICRSARNJ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to NDM1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 313.38, ALogP 3.26, HBA 5, HBD 3, PSA 74.07, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N[C@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)c1
InChIKey: FNCNVIQPHOCAGW-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)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](Cc1ccc(O)cc1)C(=O)N2
InChIKey: ANDURJQYVRTHEF-KXXJSBBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3367.85
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2Cl)=C1C
InChIKey: FCFFSEFLVYPQAO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 448.35, ALogP 4.97, HBA 4, HBD 0, PSA 55.84, QED 0.56
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3O)cnn12
InChIKey: HWIBSYLXLSDVCS-HOCLYGCPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.46, ALogP 1.45, HBA 10, HBD 4, PSA 138.47, QED 0.34
Compound (SMILES): CC1=C[C@@H](O)[C@@H](O)[C@H](Cl)C1=O
InChIKey: HXDOKFXLNMPHFT-WYDQCIBASA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as inhibition constant using beta-PNPG as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 176.6, ALogP -0.16, HBA 3, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cc2)C(=O)NCc2ccc3c(c2)CC(C)(C)O3)CC1
InChIKey: ZVMBOTDFKQXEDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human brain cortex 5-HT2A receptor by Cheng-Prusoff equation analysis
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 425.55, ALogP 4.35, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccc(Cl)cc1
InChIKey: KKSNWIKHGILEOU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 4.78, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CCOc1ccc(Cc2nc3cc(OC(=O)NC4CC4)ccc3n2CCC(C)C)cc1
InChIKey: UXONRLFDMNUIOL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 421.54, ALogP 5.32, HBA 5, HBD 1, PSA 65.38, QED 0.51
Compound (SMILES): Cc1nn(C)c2nc(NCC3(N)CC3)nc(Nc3ccc(C(F)(F)F)cc3)c12
InChIKey: BJOMTRKUTDXSDL-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1784 nM (pChEMBL 5.75)
Descriptors: MW 391.4, ALogP 3.34, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): C[C@H]1C[C@@H](N)CN(c2ncnc3[nH]c(Cl)c(-c4cnn(C)c4)c23)C1
InChIKey: GHLFOJOOBSNVFP-GXSJLCMTSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation pretreated for 30 mins by HTRF assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 345.84, ALogP 2.19, HBA 6, HBD 2, PSA 88.65, QED 0.74
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCc2ccco2)nc1Nc1ccc2[nH]nnc2c1
InChIKey: ONEUKBCQGIOBQZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 428.48, ALogP 2.52, HBA 8, HBD 4, PSA 141.07, QED 0.34
Compound (SMILES): CCc1cnn2c(NCc3nc4ccc(F)c(F)c4[nH]3)cc(N3CCCC[C@H]3CCO)nc12
InChIKey: UQKMSJFNACXHSL-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of GST-tagged recombinant human CDK12 (696 to 1082 residues) expressed in Insect cell in presence of ATP by high ATP assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 455.51, ALogP 3.8, HBA 7, HBD 3, PSA 94.37, QED 0.39
Compound (SMILES): O=C(NCC(O)CNCC1CCCCC1)C(c1ccccc1)c1ccccc1
InChIKey: FUOOCCYGXAKPCY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 380.53, ALogP 3.47, HBA 3, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5ccc([S+](C)[O-])cc5)C4)ncnc3n2)cc1
InChIKey: IAIPPANZBRWUJT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 488.62, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.42
Compound (SMILES): O=C1CCc2ccc(OCCCCNCc3cc4ccccc4o3)cc2N1
InChIKey: SQGAQLIHLZSUNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 364.45, ALogP 4.27, HBA 4, HBD 2, PSA 63.5, QED 0.59
Compound (SMILES): CCCCNc1ccc2c(=O)n(C3CCC(=O)NC3=O)nnc2c1
InChIKey: BWYRJHMYILLTOI-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 329.36, ALogP 0.98, HBA 7, HBD 2, PSA 105.98, QED 0.63
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccccc3F)nc21
InChIKey: SPQZPMMUPDCAFS-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 357.44, ALogP 2.82, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): CN(C)[C@H](CNC(=O)[C@@H]1C[C@]1(C)c1ccccc1)Cc1ccc(O)cc1Cl
InChIKey: HWDIMYHYEATTDO-LQBOVUBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor stably transfected in CHO cells assessed as decrease in DAMGO induced receptor activation by cAMP assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 386.92, ALogP 3.61, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): Clc1ccc2c(N[C@@H]3CCCNC3)ccnc2c1
InChIKey: VASODSQATBAKTA-LLVKDONJSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 261.76, ALogP 3.05, HBA 3, HBD 2, PSA 36.95, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: VAALVSOKWZKXRF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of human BCR-ABL1 T315I mutant using Tyr2 peptide as substrate incubated for 1 hrs by FRET based Z-LYTE assay
Measurement: EC50 = 64.03 nM (pChEMBL 7.190000057220459)
Descriptors: MW 2120.76
Compound (SMILES): Cc1ccc(CN(C)c2ncnc3[nH]c(-c4ccc(CO)cc4)cc23)cc1
InChIKey: QPFCHPRFMFYYAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.45, ALogP 4.06, HBA 4, HBD 2, PSA 65.04, QED 0.56
Compound (SMILES): Cc1cc2cccc(C(=O)NC3CCC(=O)NC3=O)c2o1
InChIKey: LVMVFZVVJVFJKX-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 286.29, ALogP 1.28, HBA 4, HBD 2, PSA 88.41, QED 0.81
Compound (SMILES): N[C@H]1CCCN(c2ccnc3cc(Cl)ccc23)C1
InChIKey: ZVGNGLUIAPOPDP-NSHDSACASA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 261.76, ALogP 2.82, HBA 3, HBD 1, PSA 42.15, QED 0.86
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(-c2cn(CCCCCCOCCOCCNC(=O)CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)nn2)cc1)NO
InChIKey: YSVLGQXWFADGQY-IHTBNCIRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal flag tagged human recombinant full length HDAC2 (1 to 488 residues) using Z- Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins followed by trypsin addition and measured after 30 min by microplate reader analysis
Measurement: IC50 = 433.8 nM (pChEMBL 6.360000133514404)
Descriptors: MW 694.92, ALogP 5.45, HBA 9, HBD 4, PSA 156.7, QED 0.06
Compound (SMILES): CC(c1cccc(-c2c[nH]cn2)c1)n1cc(-c2cccc3cn[nH]c23)c(=O)[nH]c1=O
InChIKey: RGEIAXNRJWEHFV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 398.43, ALogP 3.08, HBA 5, HBD 3, PSA 112.22, QED 0.43
Compound (SMILES): C=CCN(CCc1cccc(OC)c1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: RADONLMVQJZDML-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 417.55, ALogP 5.51, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): O=C1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CCCO
InChIKey: SBJGLDKVXLKVPI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 454.46, ALogP 0.54, HBA 6, HBD 2, PSA 115.71, QED 0.56
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCCCCCCC(=O)NO)nc(-c2ccccn2)n1
InChIKey: UAUIWYZLZKAAHT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 434.54, ALogP 4.04, HBA 7, HBD 3, PSA 103.27, QED 0.22
Compound (SMILES): COc1ccc(C2=C(c3cn(CCCn4ccnc4)c4cc(Br)ccc34)C(=O)NC2=O)cc1
InChIKey: XHQFQDRZSQPHFR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 505.37, ALogP 4.27, HBA 6, HBD 1, PSA 78.15, QED 0.38
Compound (SMILES): Cc1cc(COc2cccc3c2CCC3)ccc1C(=O)O
InChIKey: BULZEKWNOOXESS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human GAL4-fused RXRbeta LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.34, ALogP 3.76, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): Cc1oc2ncn(CCN3CCCCC3)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1
InChIKey: XDWLPZNQFCXPOO-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human DNMT1 assessed as DNA methylation using pdI-pdC DNA as substrate preincubated for 15 mins followed by substrate addition in presence of [3H]-SAM and measured after 150 mins by radioactive methylation assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 460.52, ALogP 1.08, HBA 9, HBD 2, PSA 153.42, QED 0.55
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CN4CCS(=O)(=O)CC4)cc4ccccc43)CC2)CC1
InChIKey: KRRSADFNAHKWFQ-QUPDYRNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 471.71, ALogP 4.72, HBA 5, HBD 0, PSA 45.55, QED 0.63
Compound (SMILES): NC(=O)C[C@@H](C#Cc1ncco1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: ZRIYFKSGZUBYFX-AEFFLSMTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 504.47, ALogP 2.01, HBA 6, HBD 2, PSA 127.76, QED 0.56
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2ccc(C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)cc2)cc1)C(=O)O
InChIKey: CNSKILICLAYTGT-IRPGZZLGSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 677.73, ALogP 7.03, HBA 8, HBD 3, PSA 154.61, QED 0.08
Compound (SMILES): Cn1cnc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc21
InChIKey: QMTWBCDTINIGKH-WJDWOHSUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2N=C(N)C1
InChIKey: KZCFUASWGCANES-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 494.64, ALogP 5.63, HBA 4, HBD 2, PSA 87.79, QED 0.4
Compound (SMILES): Cn1ncc2c(NCC3CC3(C)C)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: AKCFDDNEWLZTRT-WMCAAGNKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 365.49, ALogP 2.93, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(N2CC3(COC3)C2)c(F)c1
InChIKey: YUFXQZVOYOOGKS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 368.39, ALogP 3.56, HBA 4, HBD 1, PSA 54.04, QED 0.77
Compound (SMILES): COc1cc(-c2cccc3[nH]ncc23)cc(OC)c1OC
InChIKey: NJIGXVLHXFYYSS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 284.31, ALogP 3.26, HBA 4, HBD 1, PSA 56.37, QED 0.8
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OC2CCN(C(=O)CCl)CC2)cc1
InChIKey: KPNQAHGGSNTMFH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.92, ALogP 2.98, HBA 5, HBD 3, PSA 113.76, QED 0.47
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCCC1
InChIKey: TWJZDPRYXHWSDF-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 256.31, ALogP 2.03, HBA 5, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(Br)cc(NC(=O)C(=O)OCC)c1Cl
InChIKey: CQKMAJQVCJOPAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 421.63, ALogP 2.11, HBA 6, HBD 2, PSA 110.8, QED 0.57
Compound (SMILES): N#CC(C#N)=C/C=C/C=C/c1ccc2ccn(Cc3ccccc3)c2c1
InChIKey: RTQLEDFPONJSDB-PNNFKRDLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 335.41, ALogP 5.23, HBA 3, HBD 0, PSA 52.51, QED 0.47
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3ccc(NC(C)c4ccccn4)cc23)cc1
InChIKey: WTYQINRSQQXFOW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 470.58, ALogP 6.47, HBA 5, HBD 1, PSA 70.71, QED 0.31
Compound (SMILES): O=C(O)c1ccccc1-c1ccc2nc(-c3ccc(Cl)s3)n(Cc3ccc(Cl)cc3)c(=O)c2c1
InChIKey: RPQUPEQXNLUTRX-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of human GSTM2 by spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 507.4, ALogP 6.85, HBA 5, HBD 1, PSA 72.19, QED 0.28
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCC(C(N)=O)CC4)cc1F)(C3)C2
InChIKey: RVBQMIAIDHNOOF-LRBJVWHZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 456.61, ALogP 4.39, HBA 3, HBD 3, PSA 87.46, QED 0.61
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)cc2)c1
InChIKey: LVXMRCIPOUIQEK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 249.7, ALogP 2.59, HBA 2, HBD 0, PSA 36.17, QED 0.62
Compound (SMILES): N#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(NC(=O)NC2CCCN(C(=O)C3CC3)C2)n1
InChIKey: ZJYJAQMNKQVMCP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.43, ALogP 4.22, HBA 7, HBD 2, PSA 128.83, QED 0.48
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H](C(N)=O)CS2
InChIKey: QDKRFZOIHJPTRE-YNOSRJHOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 873.01, ALogP 0.49, HBA 9, HBD 11, PSA 294.96, QED 0.04
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCCCCCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: AVXZGSSHGFLSMF-LEQFIKLCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 893.51, ALogP 2.5, HBA 10, HBD 8, PSA 289.29, QED 0.06
Compound (SMILES): CN1CCCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: RFOWEVIHKPOKTL-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc3c(C)cc(=O)n(C)c3c2)c(C)n1
InChIKey: NIKNWIMZQISDHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombinant BRD7 bromodomain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 294.35, ALogP 3.23, HBA 4, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C#N)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: JBSWLRACRUHIAO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 421.45, ALogP 3.39, HBA 5, HBD 1, PSA 110.94, QED 0.72
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: TUIZACKZGMXVOP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma (182 to 505 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 568.06, ALogP 6.5, HBA 6, HBD 1, PSA 65.9, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: MXYZFNJJVQDDJO-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 3367.85
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: NNMVDGFJIPMXNA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) in presence of ATP
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 345.41, ALogP 3.15, HBA 5, HBD 2, PSA 77.93, QED 0.58
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CNC4CCC4)cc3OC)c12
InChIKey: YHLMNHFXQQXBQC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 409.54, ALogP 3.32, HBA 8, HBD 3, PSA 102.91, QED 0.44
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)N[C@H](C#N)CCCn2cc(CC(=O)O)nn2)c1
InChIKey: ZFFNUUKPQOVZQL-GMAHTHKFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-FR-AMC as substrate preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 506.54, ALogP 2.18, HBA 7, HBD 3, PSA 150, QED 0.34
Compound (SMILES): CCC1(CC)CC(OCCCNCc2cccc(C(F)(F)F)n2)(c2ccccn2)CCO1
InChIKey: FGCAUQWFZKMPKW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 451.53, ALogP 5.26, HBA 5, HBD 1, PSA 56.27, QED 0.5
Compound (SMILES): CC(C)c1cc(N[C@H]2C[C@H](Nc3ccccc3)C2)n2nccc2n1
InChIKey: XZSKAGLXTOJPSO-WKILWMFISA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 321.43, ALogP 3.91, HBA 5, HBD 2, PSA 54.25, QED 0.75
Compound (SMILES): O=C(O)C1=CN(CC/C=C/c2ccccc2-c2ccc(Cl)cc2Cl)CCC1
InChIKey: KFGISECANGAYRK-XVNBXDOJSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 402.32, ALogP 6.13, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: AYXFWPSPCQNMLC-LKLZPQJISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to HDAC2 (unknown origin) assessed as inhibition constant(ki,1)
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 596.73, ALogP 2.06, HBA 6, HBD 6, PSA 172.73, QED 0.14
Compound (SMILES): Cn1nc(Cc2ccc(NS(N)(=O)=O)cc2)c2ccccc2c1=O
InChIKey: ZBMUKGSKMVACJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 1.14, HBA 5, HBD 2, PSA 107.08, QED 0.74
Compound (SMILES): c1ccc(-c2ccc(OCCCCN3CCCCC3)cc2)cc1
InChIKey: HFGMLKMDIJBPPN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Sprague-Dawley rat liver assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 309.45, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): COCCn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(C)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: IHDQTTUADPDHJK-QPXQOZNCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 500.56, ALogP -0.65, HBA 12, HBD 4, PSA 165.81, QED 0.33
Compound (SMILES): Cc1ccc(CCOc2ccc(Cl)c3ccccc23)c(C)[n+]1[O-]
InChIKey: QAUXHGFMBUQYHR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 327.81, ALogP 4.36, HBA 2, HBD 0, PSA 36.17, QED 0.53
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2cccnc2)nc1SCc1ccc(F)cc1
InChIKey: QSXJROHZJFBGNA-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 420.47, ALogP 4.47, HBA 7, HBD 0, PSA 69.9, QED 0.43
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CC5(CNC5)C4)cc3OC)c12
InChIKey: PTAOCICYHQCACQ-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.59, ALogP 2.29, HBA 10, HBD 4, PSA 136.03, QED 0.35
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2sc(-c3ccccn3)nc12
InChIKey: XWYAVJVUYMVRSA-CABCVRRESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.53, ALogP 3.2, HBA 8, HBD 0, PSA 63.61, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2cncc(C3OCCO3)c2)cc1F
InChIKey: PAJIPPPTJMNMMQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 270.26, ALogP 2.8, HBA 4, HBD 0, PSA 55.14, QED 0.84
Compound (SMILES): COc1cccc2c1nc(N)n1nc(C3CC3c3ccc4c(c3)CCNC4)nc21
InChIKey: JGKGVDLLHAFVIO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at Adenosine A2a receptor (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 386.46, ALogP 2.79, HBA 7, HBD 2, PSA 90.36, QED 0.56
Compound (SMILES): O=S(=O)(C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1)N(CC(F)(F)F)c1ccccc1
InChIKey: DOJLZJNBIBKTCE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 236.72 nM (pChEMBL 6.630000114440918)
Descriptors: MW 567.59, ALogP 5.43, HBA 6, HBD 1, PSA 84.66, QED 0.32