lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccccc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: ZSEGEZNFBCYZHP-BPSUTHQGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 6.97 nM (pChEMBL 8.15999984741211)
Descriptors: MW 613.8, ALogP 6.88, HBA 6, HBD 1, PSA 58.06, QED 0.21
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4)cccn23)cn1.Cl
InChIKey: ZEBCPOCLNPTTPZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 386.46, ALogP 4.03, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(-c2cn(CCCCCC(=O)NO)nn2)cc1
InChIKey: QCVCOCOMJLADHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 410.48, ALogP 2.19, HBA 9, HBD 4, PSA 157.86, QED 0.24
Compound (SMILES): CCCCCc1cc(OC)cc(OCCCCCCCCCCC(=O)NC(CO)CO)c1
InChIKey: JUSCJHXHOLINBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 349.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.65, ALogP 4.79, HBA 5, HBD 3, PSA 88.02, QED 0.25
Compound (SMILES): O=c1c2ccc(OCCN3CCOCC3)cc2oc2cc(OCCN3CCOCC3)cc(O)c12
InChIKey: RMFZLQQEDXNDBS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 31208 nM (pChEMBL 4.510000228881836)
Descriptors: MW 470.52, ALogP 2.07, HBA 9, HBD 1, PSA 93.84, QED 0.5
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccccc2)nn1
InChIKey: XFLHOVXOVHFHQD-CSKARUKUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.36, ALogP 2.95, HBA 6, HBD 1, PSA 86.47, QED 0.66
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)n1Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: MALBQEMKPLLDHN-QGZVFWFLSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 447.97, ALogP 5.58, HBA 6, HBD 1, PSA 64.74, QED 0.42
Compound (SMILES): O=C(NC1CCCc2c1cnn2-c1ccccc1)c1onc2c1CCCC2
InChIKey: OBJBHYSTPOEYTF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Assay B: Example compounds as described herein were dispensed with an acoustic liquid handler, Echo 550 (Labcyte) to a maximum volume of 50 nl per well in a 384 well plate. DHODH enzyme assays were performed with 4 nM recombinant human DHODH (purified essentially as described by Walse et. al., Biochemistry, 47, 8929-8936 (2008)). The reaction mixture consisted of 2 mM DL-dihydroorotic acid (#D7003, Sigma-Aldrich), 100 μM 3,4-dimethoxy-5-methyl-p-benzoquinone (#D9150, Sigma-Aldrich), and 200 μM 2,6-dichlorophenolindophenol sodium salt (DCIP) (#D1878, Sigma-Aldrich) in enzyme buffer (50 mM Tris-HCl pH 8.0, 0.1% Triton X-100, 150 mM KCl) in a final volume of 50 μl per well. A stock solution of 80 mM DCIP was prepared in DMSO just before use. Loss in absorbance by chromogen DCIP was measured at 595 nm at RT every 2 min for an hour with a plate reader (Envision, Perkin Elmer).
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 362.43, ALogP 3.55, HBA 5, HBD 1, PSA 72.95, QED 0.77
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-n2ccc3cccnc32)n1)c1ccc(Br)cc1
InChIKey: GTOVTLXUGBFAQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 487.38, ALogP 3.36, HBA 7, HBD 2, PSA 101.8, QED 0.37
Compound (SMILES): O.O=C(O)[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O
InChIKey: NPFKVZHSFSFLPU-QGBSHYGGSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase using 4-methylumbelliferyl-beta-D-glucuronide hydrate as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 192.12, ALogP -2.92, HBA 6, HBD 4, PSA 124.29, QED 0.35
Compound (SMILES): Fc1ccc(C2CCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4ccnc(C(F)(F)F)c4)C5)nc32)c(F)c1F
InChIKey: KXIPKBDNWGDNKQ-XYQMTRTISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 522.5, ALogP 5.36, HBA 6, HBD 1, PSA 58.87, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3ccc(Oc4ccc(-c5ccccn5)c(C#N)c4)nc3)cc1)CC2
InChIKey: YXRXEFGONUMTKW-RIYZIHGNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as potentiation of DOX-induced cytotoxicity by measuring DOX IC50 at 1 uM incubated for 48 hrs by SRB assay (Rvb = 33.39 +/- 7.08 uM)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 637.74, ALogP 7.08, HBA 8, HBD 1, PSA 109.6, QED 0.15
Compound (SMILES): Cc1cccc(NC(=O)c2cc3cccc(O)c3oc2=N)c1
InChIKey: WFURWNIVABYJJS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 294.31, ALogP 3.18, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): Cl.Clc1ccc(OC[C@H]2C[C@H]3C[C@H]3N2)cn1
InChIKey: VZIQKVIAFWXNFL-GZJXKWBNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 329.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): CC(C)=CCCC1=CC[C@H](C(N)=O)[C@@H](c2ccccc2)C1
InChIKey: BMSQWEZBWQWFAU-ZWKOTPCHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 283.42, ALogP 4.34, HBA 1, HBD 1, PSA 43.09, QED 0.8
Compound (SMILES): O=C(CCCCCCCNc1nc2cc(C(=O)O)ccc2c2cnccc12)NO.O=C(O)C(F)(F)F
InChIKey: RXGZVKUYAJCHEV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 396.45, ALogP 3.74, HBA 6, HBD 4, PSA 124.44, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCN(CCO)CC2)c1
InChIKey: HUVTWNBICYMJQQ-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 443.93, ALogP 2.03, HBA 6, HBD 2, PSA 96.1, QED 0.68
Compound (SMILES): CCN(C(=O)c1cccc(C(C)(C)C)c1)c1ccc(C(=O)NO)cc1
InChIKey: BQHABQWCVPOXCG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.42, ALogP 3.77, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): CC1(C)Cc2c(sc3nc4[nH][nH]c(=S)n4c(=O)c23)CO1
InChIKey: RARHKHBRYZGGAS-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 308.39, ALogP 2.15, HBA 6, HBD 2, PSA 75.18, QED 0.62
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCC(C)(C)C(N)=O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: SLLVMGHYDGBTCB-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 690.57, ALogP 4.55, HBA 7, HBD 3, PSA 151.56, QED 0.31
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@@H](O)C[C@H]3C(=O)O)cc2Cl)cccc1-c1cncnc1
InChIKey: OBPJJDVWRFYYQT-WNJJXGMVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 585.06, ALogP 5.15, HBA 8, HBD 2, PSA 128.8, QED 0.26
Compound (SMILES): O=C(N[C@@H](CC1CCNCC1)C(=O)N1CCN(c2ccncc2)CC1)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: MBRFNJSXLBOYAO-GPOMZPHUSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Radioligand Binding Assay: Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, 0.2% BSA) to a final assay concentration of 0.6 μg protein per well. Saturation isotherms were determined by the addition of various concentrations of 3H-telcagepant (Ho et al, The Lancet, 2008, 372, 2115) (in a total reaction volume of 250 μL) for 60 min at rt. At the end of the incubation, membranes were filtered onto a unifilter, a 96-well white microplate with bonded GF/B filter pre-incubated with 0.5% PEI, with a Tomtec cell harvester and washed 5 times with distilled water. Non-specific binding (NSB) was measured in the presence of 10 nM MK-3207 hydrochloride (CAS No. 957116-20-0). Radioactivity on the filter was counted (1 min) on a microbeta counter after addition of 50 μL of scintillation fluid. For inhibition experiments, membranes were incubated with 0.5 nM 3H-telcagepant and 10 concentrations of the inhibitory compound (0.001-10 μM). IC50 values were derived from the inhibition curve and the affinity constant (Ki) values were calculated using the Cheng-Prussoff equation (Cheng et al, Biochem. Pharmacol. 1973, 22, 3099-3108). The pKi values (where pKi=−log10 Ki) of certain compounds of the invention are tabulated below.
Measurement: Ki = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 895.7, ALogP 4.67, HBA 8, HBD 5, PSA 162.48, QED 0.2
Compound (SMILES): O=C1CC(S)C(=O)N1c1cccc(-c2ccccc2)c1
InChIKey: HFLMPBBTRRKCLJ-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 283.35, ALogP 2.92, HBA 3, HBD 1, PSA 37.38, QED 0.68
Compound (SMILES): O=C(O)C1CCN(c2ccc(Cl)cc2Cl)C1
InChIKey: RFLXGHGAIIBPHY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.12, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccccc1F)(C3)C2
InChIKey: IPGGWZNBAASALR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 316.42, ALogP 4.7, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCOC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1cccc(NS(C)(=O)=O)c1
InChIKey: QQYGMNMVHQBKLR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 77.01 nM (pChEMBL 7.110000133514404)
Descriptors: MW 474.54, ALogP 3.08, HBA 9, HBD 3, PSA 143.64, QED 0.42
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc(C(F)(F)F)cc2F)no1)NO
InChIKey: JSYJTFRJRHUZES-BEFAXECRSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 4.85 nM (pChEMBL 8.3100004196167)
Descriptors: MW 524.52, ALogP 5.04, HBA 6, HBD 2, PSA 108.56, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc(COC3CN(C#N)C3)cc2)cc1
InChIKey: DCCQMTHMEZQXFB-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 294.35, ALogP 3.04, HBA 4, HBD 0, PSA 45.49, QED 0.8
Compound (SMILES): CN1[C@H](COc2cccnc2)C[C@H]2C[C@H]21
InChIKey: ZHQDDVCHGDJTCT-JBLDHEPKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 204.27, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): O=C(C1CCOCC1)N1CCC(c2ccc(OCc3ccccc3)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIKey: VCIWLFPZQXFSKY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL-4 fused RORgammat (unknown origin) expressed in Jurkat cells by luciferase reporter gene assay
Measurement: EC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 523.63, ALogP 4.73, HBA 5, HBD 0, PSA 72.91, QED 0.42
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)c1ccccc1
InChIKey: KZQQNXZYUPQAQV-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.3, ALogP 2.23, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YGCHXRSWJKZUGT-CCUPELQVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.47, ALogP 2.97, HBA 9, HBD 0, PSA 109.6, QED 0.28
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc([S+]([O-])Cc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: CCGRMLGTKGCLKM-DEQHTHAUSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.7, ALogP 4.58, HBA 8, HBD 2, PSA 123.42, QED 0.32
Compound (SMILES): CNC(=O)c1cc(C(N)=O)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIKey: OMQTZUXVKUMSEE-BMIGLBTASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.35, ALogP 2.06, HBA 3, HBD 2, PSA 81.42, QED 0.91
Compound (SMILES): Nc1ncnc2c1c(Oc1cc(CO)ccn1)nn2C1CC1
InChIKey: QJIFLOXITKRCOJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 298.31, ALogP 1.42, HBA 8, HBD 2, PSA 111.97, QED 0.75
Compound (SMILES): Cc1noc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)ccc(C(F)(F)F)n3n2)n1
InChIKey: CXJQWJBRXYDTFP-GNXNZQSNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 491.4, ALogP 3.71, HBA 9, HBD 1, PSA 93.61, QED 0.54
Compound (SMILES): CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2cccnc2Nc2ccccc2)CC1
InChIKey: QDSKINKQTZSEKY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 = 7117 nM (pChEMBL 5.150000095367432)
Descriptors: MW 500.5, ALogP 5.36, HBA 4, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): CCOC(=O)N1C=C/C(=C2\c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: GCIJBZHHGMJGRQ-HKWRFOASSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 380.88, ALogP 5.01, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1c(C)cccc1C(=O)N2
InChIKey: WEHMNFICVANZAW-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 459.55, ALogP 3.62, HBA 8, HBD 2, PSA 85.86, QED 0.61
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)cc4OC)c(C)c3c2)CC1
InChIKey: YETIWQJNOZXLQW-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 407.56, ALogP 4.56, HBA 4, HBD 2, PSA 49.52, QED 0.6
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCOCC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: KQCTYKLPOJQIET-NOZRDPDXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.66, ALogP 5.54, HBA 6, HBD 2, PSA 106.2, QED 0.31
Compound (SMILES): O=C(/C=C/c1nc2cc(F)c(F)cc2[nH]1)c1c(-c2ccc(F)c(F)c2)c2cc(F)ccc2[nH]c1=O
InChIKey: CRSXAJYRKIQUCU-AATRIKPKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 481.38, ALogP 5.66, HBA 3, HBD 2, PSA 78.61, QED 0.2
Compound (SMILES): CCCc1cn(CCOc2ccc(OC3CCNCC3)cc2)c(-c2cc3sccc3n2C)n1
InChIKey: YIXUYCDYZXFUBV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 464.64, ALogP 5.27, HBA 7, HBD 1, PSA 53.24, QED 0.37
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@@H](O)C[C@H]3C(=O)O)cc2Cl)cccc1-c1ccncc1
InChIKey: GZOBEOMYSCNLOR-FIBWVYCGSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 584.07, ALogP 5.76, HBA 7, HBD 2, PSA 115.91, QED 0.24
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)NCc1ccccc1
InChIKey: VODHQXJOADLMFQ-JEIPZWNWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 493.61, ALogP 7.2, HBA 5, HBD 1, PSA 72.28, QED 0.22
Compound (SMILES): CN(C)C(=O)Oc1cccc(C(O)CNc2ccc(I)cc2)c1.Cl
InChIKey: LDJYYHAIOOOJBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 426.25, ALogP 3.5, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): CCc1ccc(C2=NN(c3ccc(C(=O)N4CCOCC4)cc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: XFLWXXGROMIURH-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 22680 nM (pChEMBL 4.639999866485596)
Descriptors: MW 489.62, ALogP 6.23, HBA 4, HBD 0, PSA 45.14, QED 0.33
Compound (SMILES): CNC(=O)c1cc(C(N)=O)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIKey: HVXJTXDGSUJOOO-CABCVRRESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.34, ALogP 2.01, HBA 3, HBD 2, PSA 81.42, QED 0.9
Compound (SMILES): CCCCCC(O)CCc1cccc(=O)n1CCCCCCC(=O)O
InChIKey: BZFMOMUMMMUZDV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in HEK293 cells by calcium-5 dye based FLIPR assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 351.49, ALogP 3.76, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(CN3C[C@H]4C[C@@H]3CO4)c(F)c2)cc(C(=O)NCc2c(C)c3c([nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: JTGFOWFXYQMRME-LNIQNIIESA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 668.85, ALogP 6.09, HBA 6, HBD 2, PSA 86.9, QED 0.25
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cn2)no1)Nc1cn(C2CC2)cc1C(=O)O
InChIKey: GYRWDLQGHXJFGO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.36, ALogP 2.24, HBA 8, HBD 3, PSA 143.37, QED 0.56
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N(C)C)c2c1Cl
InChIKey: PEHPOIWPQJVVAC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 301.82, ALogP 2.83, HBA 5, HBD 0, PSA 46.09, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(/N=N/c2ccc(OC[C@@H](O)CNC(C)C)cc2)cc1
InChIKey: ZIHBOBXUKWULNE-SMIQVMJNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at ADRB2 endogenously expressed in HEK293 cells transfected with cAMP FRET biosensor assessed as inhibition of cimaterol-induced response pre-incubated for 45 mins under dark conditions by FRET assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 370.45, ALogP 3.8, HBA 6, HBD 3, PSA 95.31, QED 0.59
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCn3nc(CC(N)=O)c4ccc(F)cc4c3=O)CC2)c1C
InChIKey: KGPZRSKPAUQQGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.6, ALogP 1.86, HBA 7, HBD 2, PSA 113.56, QED 0.46
Compound (SMILES): CN(C(=O)c1cc(-c2ccccc2Cl)on1)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1
InChIKey: DOAYLUWHOGGDSG-XZOYJPPVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 572.09, ALogP 2.62, HBA 7, HBD 2, PSA 124.85, QED 0.45
Compound (SMILES): [O-][S+](CCN1CCN(C[C@@H](O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: MACFTPBZAOCTFN-UAJNXHJVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 498.64, ALogP 4.02, HBA 4, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): CC1(C)C(=O)N(c2ccc(NCCNC3CCOCC3)cc2)c2cc(Cl)ccc2-c2ccccc21
InChIKey: XMJSMHQXWAFCMA-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at PTHR1 (unknown origin) expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP level incubated for 30 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 490.05, ALogP 6.14, HBA 4, HBD 2, PSA 53.6, QED 0.41
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5cnccn5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PICFOVXIBSJPBO-LMUOQGPPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 572.71, ALogP 5.6, HBA 7, HBD 1, PSA 80.6, QED 0.28
Compound (SMILES): Cc1csc(NC(=O)C2CCN(C(=O)N(C)Cc3ccccc3)CC2)n1
InChIKey: ZEVOZXRSCSSPAO-UHFFFAOYSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 372.49, ALogP 3.35, HBA 4, HBD 1, PSA 65.54, QED 0.89
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)c4ccccc4)c4ccccc4)n3)cc2)cc1
InChIKey: ABWINEVQZKCRFZ-QWOOXDRHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 611.75, ALogP 7.32, HBA 4, HBD 3, PSA 107.19, QED 0.15
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cn(C)c1=O
InChIKey: MKWYFPJZFLPQIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 503.6, ALogP 3.26, HBA 7, HBD 2, PSA 109.46, QED 0.54
Compound (SMILES): O=C(N/N=C/c1ccccc1F)c1cc2cc(Cl)ccc2[nH]1
InChIKey: JSRHITGQAJDPMS-DJKKODMXSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.74, ALogP 3.72, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(NCc2csc3ccccc23)cc1
InChIKey: KZHXHXSGSKVTLC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.37, ALogP 3.63, HBA 4, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): N#Cc1ccc(-n2ccc3cc(C(=O)N4CC(N5CCN(C(=O)c6cscn6)CC5)C4)ccc32)cc1
InChIKey: UEWCDOHYMUBSRT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 496.6, ALogP 3.24, HBA 7, HBD 0, PSA 85.47, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(Nc3c4c(cc5c3CCC5)CCC4)c(=O)c2=O)cc1
InChIKey: BIBISPKXWVSUFV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.51, ALogP 3.11, HBA 5, HBD 2, PSA 92.34, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)CN2C(=N)NC[C@@H]2CC2CCCCC2)cc1
InChIKey: HXMQEUBJUDFHAF-GOTSBHOMSA-N
Target: Serine/threonine-protein kinase LMTK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q04
Assay: Inhibition of LMTK3 (unknown origin)
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 484.67, ALogP 3.77, HBA 4, HBD 4, PSA 105.52, QED 0.43
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)C)CC2)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: CTZUZSDLFUWGPJ-IAPPQJPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 560.74, ALogP 6.5, HBA 7, HBD 1, PSA 97.56, QED 0.24
Compound (SMILES): CS(=O)(=O)N[C@@H]1CCCc2c1cncc2N1CCc2cc(Cl)ccc2C1=O
InChIKey: ZJEAQGFDHCPBIT-QGZVFWFLSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 405.91, ALogP 2.86, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): C=CC(C)(C)n1cc(C[C@@H]2NC(=O)[C@H](C/C=C/C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[C@H](C)CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(O)c([N+](=O)[O-])c3)NC(=O)[C@H](CC(C)C)N(C)C2=O)c2ccccc21
InChIKey: UICGAVRXXGVGKH-ZAQFJHMCSA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1028.26
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)NC[C@@H]1CCCN1)c1cc(-c2ccccc2Cl)on1
InChIKey: BJBHCQZPVFEIAK-NYDSKATKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 558.06, ALogP 2.28, HBA 7, HBD 3, PSA 133.64, QED 0.39
Compound (SMILES): CC(C)Nc1cc(Nc2ccc3nonc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: PFQUJAHKZJFXLR-QGZVFWFLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL-IPTSPITTTYFFFKKK peptide and ATP as substrate incubated for 60 mins by fluorescence based caliper assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 416.46, ALogP 3.02, HBA 8, HBD 4, PSA 125.2, QED 0.44
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1N1CCNCC1
InChIKey: ZRUOUOQFNMKUDU-QGZVFWFLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 524.59, ALogP 4.29, HBA 7, HBD 2, PSA 83.56, QED 0.52
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1
InChIKey: OXAUEWLYSXHBDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 435.56, ALogP 5.91, HBA 5, HBD 1, PSA 55.63, QED 0.35
Compound (SMILES): COc1cccc(-c2ccc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2)c1
InChIKey: IQYVVWABVIWHKJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.39, ALogP 3.72, HBA 6, HBD 0, PSA 74.08, QED 0.48
Compound (SMILES): COc1cc2sc(C(=O)C3CC3C(=O)O)cc2nc1OC
InChIKey: IRQGPUZILJLCLA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of full length human STNG R71H/G230A/R293Q mutant expressed in Trichoplusia ni cell membrane incubated for 60 mins followed by addition of [3H]cGAMP by competitive binding assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 307.33, ALogP 2.22, HBA 6, HBD 1, PSA 85.72, QED 0.85
Compound (SMILES): O=C1CC(S)C(=O)N1c1ccc(-c2ccccc2)cc1
InChIKey: YZJCEAAKSGEBIC-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 283.35, ALogP 2.92, HBA 3, HBD 1, PSA 37.38, QED 0.68
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1ccc(N)cc1-3
InChIKey: RYODHFQIOHKCKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 278.4, ALogP 3.8, HBA 2, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: ROVUFNAGBHFCLI-OIYPJAFISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV NS3/4a protease
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 814.89, ALogP 0.05, HBA 10, HBD 8, PSA 286.94, QED 0.08
Compound (SMILES): CC(C)N(C(=O)c1cccc(C(F)(F)F)c1F)c1ccc(C(=O)NO)cc1
InChIKey: DGQMTANDEIDADK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.33, ALogP 4.02, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3ccc4cc[nH]c4c3)C[C@H]2C)c(F)c1
InChIKey: WTXZRSDVMFYIFC-HUUCEWRRSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 409.46, ALogP 3.69, HBA 3, HBD 1, PSA 65.64, QED 0.72
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: RMLDGSREBIUICI-YCBFMBTMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 501.63, ALogP 4.62, HBA 4, HBD 5, PSA 129.33, QED 0.13
Compound (SMILES): CCCCCCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: AQZURVGRGWWYRK-YNMZEGNTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 557.74, ALogP 6.19, HBA 4, HBD 5, PSA 129.33, QED 0.08
Compound (SMILES): CC(=O)C(NNc1ccc(S(N)(=O)=O)cc1)Sc1nc2ccccc2c(=O)[nH]1
InChIKey: LGFVJTURABJBTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 419.49, ALogP 1.19, HBA 8, HBD 4, PSA 147.04, QED 0.19
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(C(F)(F)F)cc2)ncn1
InChIKey: HAOUFCWTXNTIAB-ZGSMLMOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 497.57, ALogP 5.04, HBA 7, HBD 1, PSA 71.76, QED 0.54
Compound (SMILES): CCCS(=O)(=O)N/N=C(\C)c1nc2ccccc2o1
InChIKey: KXKBPVJUGRRSDR-NTEUORMPSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.34, ALogP 1.88, HBA 5, HBD 1, PSA 84.56, QED 0.67
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC(C4CCCN(CCS(N)(=O)=O)C4)C3)cnc12
InChIKey: JNVDHPRSSPTENB-TZHYSIJRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 552.53, ALogP 3.49, HBA 8, HBD 1, PSA 110.24, QED 0.48
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1CO
InChIKey: HWVYZESZDOFDBI-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.26, ALogP 4.47, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](c2ccc(S(=O)(=O)c3ccccc3)cc2)O1.[I-]
InChIKey: FPYOERQVOVHGLH-OGPPPPIKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 376.5, ALogP 2.68, HBA 4, HBD 0, PSA 52.6, QED 0.75
Compound (SMILES): Cc1cc(C[C@H]2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/COCCOCCN(C)C2=O)cc2cn[nH]c12
InChIKey: SKPSTNHVXHTZKY-KCZNNWAOSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Inhibition of human CLR/RAMP1
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 621.7, ALogP 2.51, HBA 8, HBD 3, PSA 151.43, QED 0.31
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NCCN1CCOCC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: CQYMXNJSASSPQX-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 96.17 nM (pChEMBL 7.019999980926514)
Descriptors: MW 504.7, ALogP 1.81, HBA 7, HBD 3, PSA 108.13, QED 0.36
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2[C@H](Oc3c(O)cc(O)cc3/C=C/c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O
InChIKey: AJHURAXJBVRMTI-NVCBHNLQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 582.56, ALogP 2.13, HBA 12, HBD 7, PSA 195.6, QED 0.11
Compound (SMILES): O=C(N[C@H]1CCCc2c1cnn2-c1ccccc1F)c1ccccn1
InChIKey: NVQPQLKFUOFZLS-HNNXBMFYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 336.37, ALogP 3.21, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CCC3Cc1ccc(C(C)C)cc1O
InChIKey: ULNULWHGYSMJFN-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.6, ALogP 4.85, HBA 6, HBD 2, PSA 70.39, QED 0.47
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Oc2ccc(C(F)(F)F)nc2)cc1
InChIKey: DSDXBNSGGMWCKX-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.46, ALogP 5.14, HBA 4, HBD 1, PSA 68.29, QED 0.43