lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cnc(Nc2ccccc2)nc1Nc1ccccc1
InChIKey: ZCCLEHKHPBKZTM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 296.76, ALogP 4.62, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccn3)cc2)c(C(N)=O)n1N
InChIKey: JNXAHUQUDHQPOY-QHCPKHFHSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length N-terminal GST-tagged BMX (1 to 675 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 553.6, ALogP 4.06, HBA 7, HBD 3, PSA 149.23, QED 0.23
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(C)cc(N4CCOCC4)c3)ncc2C#N)s1
InChIKey: ZIPADUJETRCYRU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.53, ALogP 3.71, HBA 9, HBD 2, PSA 98.99, QED 0.64
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCNCC2CC2c2cccc3ccccc23)CC1
InChIKey: IHASGYIIIJIUCC-SUFHFGBBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 393.58, ALogP 4.75, HBA 2, HBD 2, PSA 44.37, QED 0.67
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2n[nH]c(=O)n12
InChIKey: ARKVCSGRXHZCBO-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.39, ALogP 2.47, HBA 7, HBD 2, PSA 97.2, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: RIIITZYONLUJDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 502.56, ALogP 0.87, HBA 11, HBD 1, PSA 158.66, QED 0.49
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(O)CCOCC1
InChIKey: LFAYVOLNYZLVHP-SGIRGMQISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 preincubated for 1 hr followed by CD3 and CD28 stimulation measured after 20 hrs by AlphaLISA method
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 641.58, ALogP 5.17, HBA 5, HBD 2, PSA 92.7, QED 0.35
Compound (SMILES): CCN(Cc1ccccc1)c1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: CYAAQTBNUBGUCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of tracer K5 binding to NanoLuc-fused TYRO3 (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.61, ALogP 3.6, HBA 6, HBD 2, PSA 90.46, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: XLJZDUXVKFPZDJ-WGXSSYHUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y1 receptor in human SK-N-MC cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1212.38
Compound (SMILES): O=C(Nc1cncc(OCC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: MAPUWPDSUZHELW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 485.59, ALogP 4.37, HBA 6, HBD 2, PSA 96.45, QED 0.47
Compound (SMILES): CCCCCCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: APWLXFNCURJGTL-VZXSFKIWSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 289.42, ALogP 0.54, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): CC(=O)Oc1ccc(CNCCOc2cccc3c2CCN3S(=O)(=O)c2ccccc2)cc1
InChIKey: WFUNOEVGNBXQEQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 659.9 nM (pChEMBL 6.179999828338623)
Descriptors: MW 466.56, ALogP 3.53, HBA 6, HBD 1, PSA 84.94, QED 0.3
Compound (SMILES): Cc1ccc(COc2cccc(-c3nn(-c4nc(C(=O)O)cs4)cc3Cc3ccc(S(N)(=O)=O)cc3)c2)cc1
InChIKey: SCXFOIATPZPAFE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 560.66, ALogP 4.82, HBA 8, HBD 2, PSA 137.4, QED 0.26
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(OCc2ccccc2)c(C2CCCC2)c1)C(=O)O
InChIKey: IXTUNGODPWUWHO-PKQMNGDDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1690.03
Compound (SMILES): COc1ncc(-c2cc(-c3ccnc(N4C[C@@H](C)O[C@@H](C)C4)c3)cc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: BTLBFTXHIOZUGF-IYBDPMFKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by HTRF assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 523.62, ALogP 3.05, HBA 8, HBD 2, PSA 122.75, QED 0.51
Compound (SMILES): CCCC1CN(C(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)n(-c3c(CC)cccc3CC)c2C=C(C)C)CCN1
InChIKey: NWZXZWDVOUULNQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 629.27, ALogP 8.04, HBA 6, HBD 1, PSA 67.23, QED 0.2
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)c(Cl)c4)CC3)noc2c1
InChIKey: PMQRGOWDOYXFIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 152.2 nM (pChEMBL 6.820000171661377)
Descriptors: MW 488, ALogP 5.1, HBA 6, HBD 0, PSA 50.97, QED 0.41
Compound (SMILES): Cc1ccc(CN2C(=O)Cc3c(Cl)nc(N)nc32)c(F)c1
InChIKey: FBDCUGDNQVNZDP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1247 nM (pChEMBL 5.900000095367432)
Descriptors: MW 306.73, ALogP 2.25, HBA 4, HBD 1, PSA 72.11, QED 0.86
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCC(=O)COc3cccc2c3)cc1OC
InChIKey: SZOGWFMMFBPZTI-TWBLSBBDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 3529 nM (pChEMBL 5.449999809265137)
Descriptors: MW 743.89, ALogP 7.41, HBA 10, HBD 0, PSA 119.06, QED 0.22
Compound (SMILES): N=C(N)NCCCCC(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: NFDAXDYPSSRZOD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mp1 gp120 interaction with CD4 human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 534.11, ALogP 2.33, HBA 5, HBD 6, PSA 152.44, QED 0.12
Compound (SMILES): COc1ccccc1C1CC1CNCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: QEUWXRKGMNJLQY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 380.49, ALogP 3.74, HBA 4, HBD 2, PSA 59.59, QED 0.65
Compound (SMILES): Clc1cnc(CNc2cc3sncc3cc2Cl)s1
InChIKey: GFNMKESSHVFPQM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Agonist activity at human TRPV4 expressed in HEK cells assessed as increase in GSK1016790A-induced intracellular calcium level measured after 1 hr by FLIPR assay
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.24, ALogP 4.67, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XNOMSXYPJLBWKR-VFZGUZRASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 362.36, ALogP -3.14, HBA 8, HBD 6, PSA 179.41, QED 0.33
Compound (SMILES): Cc1cccc(C2=C(C#N)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)c1
InChIKey: RWCRCUUZMVWAHP-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 482.42, ALogP 5.97, HBA 3, HBD 1, PSA 62.12, QED 0.41
Compound (SMILES): CN(Cc1cccc(O)c1Cl)C(C1CCCC1)C(F)(F)F
InChIKey: MEDYRJGDKGOLCC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 321.77, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2[nH]1
InChIKey: HMPVUMKNAHUHQX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B (50 to 95 residues)/NS3 (1 to 182 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 417.43, ALogP 4.46, HBA 3, HBD 3, PSA 66.15, QED 0.57
Compound (SMILES): C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2COCCCCCC(=O)N3CCC[C@H]3C(=O)N2)CO1
InChIKey: NMXIXHHDFTVBOM-HJJDGDTKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome LMP7 using Ac-ANW-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.58, ALogP 1.14, HBA 6, HBD 2, PSA 117.34, QED 0.58
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(C(=O)C(F)(F)CN)CC3)c2[nH]c1=O
InChIKey: YTQRBAXLTKDECT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.49, ALogP 2.03, HBA 6, HBD 3, PSA 113.34, QED 0.65
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3cc(NC(=O)N4CC(O)C4)ncn3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: JLUXEIBYLLFPTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged Mer using biotinylated peptide as substrate incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 575.56, ALogP 2.76, HBA 10, HBD 3, PSA 160.68, QED 0.3
Compound (SMILES): CC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: NACPOCRTATWMHW-PWRODBHTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 555.49, ALogP 5.65, HBA 3, HBD 1, PSA 63.24, QED 0.39
Compound (SMILES): CC(C)Oc1csc(-c2ccc(-n3cc(CCCCN)nn3)cc2OCCN2CCNC2=O)n1.O=C(O)C(F)(F)F
InChIKey: XDAUUDPBUVPGET-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 485.61, ALogP 2.86, HBA 9, HBD 2, PSA 120.42, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Oc4cccc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: XJZBAUSYJWRPCU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 604.69, ALogP 5.82, HBA 8, HBD 2, PSA 137.4, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)NCc2ccncc2)cc1
InChIKey: QWEIPXHYNMYSLL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.4, ALogP 2.74, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): CCN1CCC(NC(=O)c2ccc(Nc3ncc4c(F)cn(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: LXQFQJQZJHRTKK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human WEE1 using LSNLYHQGKFLQTFCGSPLYRRR peptide as substrate incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 517.61, ALogP 4.14, HBA 8, HBD 3, PSA 108.2, QED 0.34
Compound (SMILES): CO[C@H]1CC[C@@H](CNc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1
InChIKey: YUTKKKSLRBSESP-KDYLLFBJSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.45, ALogP 4.6, HBA 6, HBD 2, PSA 82.86, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: XZCYSNLXNFIIHF-OQRWROFFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 713.55, ALogP 8.96, HBA 6, HBD 1, PSA 101.85, QED 0.19
Compound (SMILES): CCCC(C)n1c(=O)[nH]c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21
InChIKey: FYFFPYQXENUIGH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 380.45, ALogP 4.52, HBA 6, HBD 1, PSA 85.94, QED 0.55
Compound (SMILES): O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: WNJKRYQIWPFOOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 547.06, ALogP 4.37, HBA 6, HBD 3, PSA 116.32, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc3cc(Br)ccc3o2)cc1
InChIKey: IOGIGYIOQXLVQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped- flow CO2 hydration assay
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 410.25, ALogP 3.49, HBA 4, HBD 3, PSA 114.43, QED 0.61
Compound (SMILES): Nc1ccc(C(=O)NO)cn1
InChIKey: VTGKSUIGZGSWGG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 153.14, ALogP -0.22, HBA 4, HBD 3, PSA 88.24, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cccc(OC(F)(F)F)c2)[C@@H]1C
InChIKey: OCQZGRHROYLZIV-SLQAJWMNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 636.63, ALogP 6.87, HBA 8, HBD 1, PSA 114.32, QED 0.21
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCc1ccccc1
InChIKey: SOLQHOLUTCBJLO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 360.49, ALogP 1.82, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): Cc1cc(C(=O)N(CCN2CCOCC2)CC(c2ccccc2)c2ccccc2)cn(C)c1=O
InChIKey: OTOHYTKCJYXSQO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.59, ALogP 3.3, HBA 5, HBD 0, PSA 54.78, QED 0.52
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)[C@@H]1CO2
InChIKey: WYIBJRJIELMSTK-IXCJQBJRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 472.59, ALogP 4.71, HBA 5, HBD 1, PSA 60.03, QED 0.48
Compound (SMILES): CC(C)C[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H]([C@@H](C)O)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: NDXXVUAXDBKKNK-PPHWUNPRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 607.93, ALogP 5.43, HBA 4, HBD 4, PSA 92.92, QED 0.27
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)(C2CC2)N1
InChIKey: RKXQJIMZIXMNMR-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 in presence of 2% HSA by biochemical assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.32, ALogP 2.41, HBA 4, HBD 2, PSA 81.75, QED 0.71
Compound (SMILES): NCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IGBIQDVSPOJGRB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 407.47, ALogP 1.46, HBA 5, HBD 3, PSA 107.77, QED 0.71
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(-c4ccccc4)oc3c21
InChIKey: NPUUWTMMTQWKDZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 320.39, ALogP 4.05, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(N[C@@H]4CCNC4)cc23)cn1
InChIKey: XPXHZAARMVOMCI-GFCCVEGCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Displacement of K5 tracer from Axl (unknown origin) expressed in human HEK293 cells cotransfected with NanoLuc measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 282.35, ALogP 1.74, HBA 5, HBD 3, PSA 70.56, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2nn(C)nc2C)n1
InChIKey: GGTFXPVMZMFKFT-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 L-alpha-phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by Kinase Glo luminescence kinase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 431.52, ALogP 1.19, HBA 9, HBD 3, PSA 148.91, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NCCCCN2CCO[C@@H]3c4cc(OC)ccc4OC[C@H]32)cc1
InChIKey: SHTFROBRQSSMIJ-FYYLOGMGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 426.51, ALogP 3.05, HBA 6, HBD 1, PSA 69.26, QED 0.65
Compound (SMILES): c1cc(-c2n[nH]c3ccc(-c4nncn4C4CCCC4)cc23)cc(-n2cnc(C3CC3)c2)c1
InChIKey: GFRMYOXSKHAAOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 in human HEK293 cells transfected with AP1 assessed as inhibition of AP1-induced firefly luciferase activity preincubated for 1 hr followed by PMA stimulation and measured after 6 hrs by luciferase reporter assay
Measurement: IC50 = 5502 nM (pChEMBL 5.260000228881836)
Descriptors: MW 435.54, ALogP 5.67, HBA 6, HBD 1, PSA 77.21, QED 0.39
Compound (SMILES): O=c1cc(-c2cccc(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(F)cc5)oc34)c2)oc2cc(O)cc(O)c12
InChIKey: ROGMDIVEUUWXEP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 524.46, ALogP 5.86, HBA 8, HBD 4, PSA 141.34, QED 0.23
Compound (SMILES): Nc1nc(-c2ccccc2)c(-c2ccc(=O)[nH]c2)c2nc(Cc3ncc(F)cc3Cl)nn12
InChIKey: PDXSPZPOZMTADI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2bR expressed in CHO-K1 cells assessed as inhibition of cAMP accumulation preincubated for 30 mins followed by adenosine addition and measured for 30 mins by HTRF assay
Measurement: IC50 = 4.13 nM (pChEMBL 8.380000114440918)
Descriptors: MW 447.86, ALogP 3.51, HBA 7, HBD 2, PSA 114.85, QED 0.44
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: QMQRTHDFJIGKOK-NRFANRHFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of SF-tagged DPP4 (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 462.48, ALogP 1.98, HBA 5, HBD 2, PSA 108.47, QED 0.52
Compound (SMILES): COc1cccc(CN2COc3cc(-c4ccc5[nH]ncc5c4)ccc3C2=O)c1
InChIKey: LLOLMJQGZLLBQL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of wild type partial length human ROCK1 (M1 to R415 residues) expressed in mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 1462 nM (pChEMBL 5.829999923706055)
Descriptors: MW 385.42, ALogP 4.23, HBA 4, HBD 1, PSA 67.45, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CC4(CCC4)CN3)cc2)cc1
InChIKey: ZLCLFCKFQSXRSX-VXKWHMMOSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cellular cathepsin C (unknown origin)
Measurement: IC50 = 150.3 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.48, ALogP 3.31, HBA 4, HBD 2, PSA 88.71, QED 0.83
Compound (SMILES): C#CCNC1CCc2c(OCc3cccc(C(F)(F)F)c3)cccc21
InChIKey: NZFUEPUTWMEALQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 345.36, ALogP 4.49, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): COc1cc2c(N3CCN(C)CC3)nc(NCCCN3CCN(C)CC3)nc2cc1OC1CCCC1
InChIKey: PTYNHPMXQPIHMW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 in human plasmacytoid dendritic cells assessed as inhibition of gardiquimod-activated production of IFNalpha preincubated for 1 hr followed by stimulation with gardiquimod and measured after 18 hrs of stimulation measured by ELISA
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.69, ALogP 2.76, HBA 9, HBD 1, PSA 69.23, QED 0.53
Compound (SMILES): COc1cncc2c1[C@]1(O)[C@@H](CN)C[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIKey: RWBSCQLDBFWJGG-KAOJSAQUSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A (unknown origin) assessed as inhibition of translation of RNA featuring short 5'-UTR of tubulin
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 467.36, ALogP 4.09, HBA 5, HBD 2, PSA 77.6, QED 0.6
Compound (SMILES): Cc1cccc(-n2cc(-c3ccc(/C=C4\C(=O)Nc5ccccc54)cc3)nn2)c1
InChIKey: VHVOHEKRBLRRKU-STZFKDTASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 expressed in Baculovirus expression system using ADP-Glo as substrate measured after 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 44670 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.44, ALogP 4.74, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): COc1ccc(-c2cccc(-c3ccn(Cc4csc(C)n4)n3)c2)nn1
InChIKey: TZUCVRWXCDWJFH-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B incubated for 15 mins
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 363.45, ALogP 3.83, HBA 7, HBD 0, PSA 65.72, QED 0.54
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccc(Cl)cn3)C3CCOCC3)c2c1
InChIKey: JKATWBOQPOZUSM-TVECXBKPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) assessed as reduction in c-Myc expression
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 531.06, ALogP 5.59, HBA 8, HBD 1, PSA 90.88, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YDOBLHNGDZEPIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 304.37, ALogP 1.94, HBA 4, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCCc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: NTCHZVRISYTFPD-UXHICEINSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in Erk1/2 phosphorylation level measured for 8 hrs by Western blot analysis
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 600.67, ALogP 5.18, HBA 8, HBD 0, PSA 93.45, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(-n3ccc4cnc(Nc5cc(F)c(O)c(F)c5)nc43)cc2)CC1
InChIKey: HFYKPLLUZVWVOL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 in human MOLM-13 assessed as reduction in cell viability measured after 72 hrs by MTS assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.47, ALogP 3.9, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): O=C(O)c1ccc(N/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: WMIOPMXBAJQACL-XSFVSMFZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 65439 nM (pChEMBL 4.179999828338623)
Descriptors: MW 486.34, ALogP 4.76, HBA 5, HBD 2, PSA 100.54, QED 0.37
Compound (SMILES): Cc1cccc(CNCCNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)c1
InChIKey: LGQFRQGMCBUHKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 463.6, ALogP 3.94, HBA 6, HBD 2, PSA 72.36, QED 0.33
Compound (SMILES): O=C(NC1(c2ccc3c(n2)CCN3c2ccnc(C(F)(F)F)n2)CCC1)c1ccc(Cl)cc1
InChIKey: VGGFGUBBSFESIW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 by human whole blood assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.89, ALogP 5.05, HBA 5, HBD 1, PSA 71.01, QED 0.57
Compound (SMILES): CCCCCCCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: WKNPQWSDOVRDOQ-JRJWNBDDSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 303.44, ALogP 0.93, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): Nc1nc(Cl)c2nc(S)n(Cc3ccc(Br)cc3F)c2n1
InChIKey: SRVORKWCNHDNGQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.65, ALogP 3.3, HBA 6, HBD 2, PSA 69.62, QED 0.52
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCCc1ccc(OS(N)(=O)=O)cc1
InChIKey: ABPBKTMCQQPUMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 428.5, ALogP 0.39, HBA 8, HBD 3, PSA 154.41, QED 0.29
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNC(C)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: OJQFUARHHPVKDX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 601.22, ALogP 7.26, HBA 6, HBD 1, PSA 67.23, QED 0.24
Compound (SMILES): CC(=O)N[C@H]1/C(=N/NC(=O)Nc2cccc3ccccc23)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: QPAXORVUKARTBC-HUMVXZKDSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Competitive inhibition of N-terminal His-tagged human OGA using 4-Mu-GlcNAc as substrate assessed as inhibition constant by measuring liberation of nitrophenol preincubated with enzyme followed by substrate addition by Cornish-Bowden method
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 402.41, ALogP -0.11, HBA 7, HBD 6, PSA 152.51, QED 0.39
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCC3)c1cc2ccccc2o1
InChIKey: VXWLIDOWNKGMDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 345.36, ALogP 3.34, HBA 5, HBD 1, PSA 77.13, QED 0.6
Compound (SMILES): COc1cccc(-c2oc(CCC(=O)O)nc2-c2ccccc2)c1
InChIKey: JLLYLYAWTGEXCF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 323.35, ALogP 4.03, HBA 4, HBD 1, PSA 72.56, QED 0.74
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(Cl)cc(Cl)c2)ncc1-c1cn(C)nc1C
InChIKey: CZIBKUPNJABACD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.3, ALogP 4.73, HBA 4, HBD 2, PSA 71.84, QED 0.66
Compound (SMILES): O=c1cc(-c2cccc(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12
InChIKey: ZZBSTJJNZCCKQB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 522.47, ALogP 5.43, HBA 9, HBD 5, PSA 161.57, QED 0.2
Compound (SMILES): CNC(=O)N1N=C(c2ccc(C(=O)NCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIKey: IVABVTPEHGVCTD-XYXHBKGXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 BD2 using biotin-labelled histone H4 acetylated peptide as substrate by TR-FRET assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 781.82, ALogP 2.15, HBA 11, HBD 4, PSA 214.14, QED 0.15
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Cl)c3)n2)C[C@@H]1O
InChIKey: SDTFURRUMBVNTO-OGWOLHLISA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 506.97, ALogP 1.38, HBA 10, HBD 3, PSA 162.32, QED 0.36
Compound (SMILES): CC1[C@](C)(c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nc3cc(F)ccn23)C1)C(=O)O
InChIKey: RDRCRROFSMSFED-AQBKOUMTSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS4 using synthetic peptide as substrate by FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.52, ALogP 2.1, HBA 5, HBD 2, PSA 104.01, QED 0.61
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(Nc1cccc(Cl)c1)c1ccncc12.[Na+]
InChIKey: HDJJLDFYYPOPGJ-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 348.79, ALogP 5.48, HBA 3, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(OC)c(OC)c(OC)c2)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: YBXBDJPITMYDPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 485.5, ALogP 3.74, HBA 8, HBD 2, PSA 118.91, QED 0.46
Compound (SMILES): COc1c(-c2ccc(F)cc2C)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: YJCBZFOQHODYOB-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 497.52, ALogP 5.53, HBA 4, HBD 2, PSA 92.7, QED 0.35
Compound (SMILES): COc1cc(C(C)C)c(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: XIQSNHAMCMTORV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 462.02, ALogP 5.49, HBA 6, HBD 0, PSA 74.08, QED 0.5
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cc(C(F)(F)F)c(OC)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: PXMDZCZXKXEQPO-OQRWROFFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 743.58, ALogP 8.97, HBA 7, HBD 1, PSA 111.08, QED 0.18
Compound (SMILES): CCCN1C[C@H](OCCCCOc2ccc3c(c2)NC(=O)CC3)C[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC
InChIKey: BQPDOZCUUSRJDC-LADGPHEKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 0.444 nM (pChEMBL 9.350000381469727)
Descriptors: MW 588.15, ALogP 4.96, HBA 7, HBD 3, PSA 109.36, QED 0.27
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)[C@@H]2C[C@@H]2F)nc1-c1cnn(C(C)C)c1
InChIKey: REESVAJAJQEULD-MOPGFXCFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 6.28 nM (pChEMBL 8.199999809265137)
Descriptors: MW 420.49, ALogP 4.22, HBA 6, HBD 1, PSA 75.94, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cccc(C(F)(F)F)n2)[C@@H]1C
InChIKey: JJRGTFBOMNPREQ-JMQGSBJISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 621.62, ALogP 6.39, HBA 8, HBD 1, PSA 117.98, QED 0.24
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(CC4CCCCC4)CC3)c(O)cc(O)c12
InChIKey: DOLOJQLUUPNREF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 464.56, ALogP 4.27, HBA 7, HBD 3, PSA 97.38, QED 0.52
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N[C@H]2CC[C@H](N)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: DKKUTHNPNXBEHD-XAISMOLKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating system addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.62, ALogP 3.79, HBA 5, HBD 3, PSA 66.21, QED 0.69
Compound (SMILES): FC(F)c1ccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)cc1
InChIKey: DGHZTCYQJGDRNF-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 380.4, ALogP 4.78, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): CN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2ccccc2)CC1
InChIKey: GNKCLVXPAGTZSF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as demethylase activity of LSD1 using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 415.48, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): Cc1noc(C)c1-c1ccn2c(NC(C)(C)CC(C)(C)C)c(CCc3ccccc3)nc2c1
InChIKey: PYNAUZNWABLQQX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 444.62, ALogP 7.02, HBA 5, HBD 1, PSA 55.36, QED 0.33
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CC4(CCNC4=O)C3)ccc21
InChIKey: VLSLOTAPKCWCAD-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 372.43, ALogP 2.44, HBA 5, HBD 2, PSA 78.84, QED 0.57
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)n3)c(Cl)s2)C[C@@H]1O
InChIKey: XRTNAEKEDZVZHF-BOIOOMNPSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 574.47, ALogP 2.32, HBA 11, HBD 4, PSA 177.62, QED 0.22
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CCCc2ccccc2)c1O
InChIKey: BVLKCMNJCFXMPO-IBGZPJMESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 430.98, ALogP 4.44, HBA 4, HBD 2, PSA 61.8, QED 0.62