lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(C)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1
InChIKey: RCZNPCWYCXMLFZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (781 to end residues) using GGEEEEYFELVKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting based radiometric assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 479.65, ALogP 5.81, HBA 7, HBD 1, PSA 62.11, QED 0.42
Compound (SMILES): O=C1/C(=C/c2cc(OC(F)(F)F)c(O)cc2Br)Sc2ncccc21
InChIKey: FCASBCCFWWZUTR-XGICHPGQSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 418.19, ALogP 4.78, HBA 5, HBD 1, PSA 59.42, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc3nccnc3c(NCCCCN)n2)cc1
InChIKey: FYJFZOONLWHKMF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal-6His-tagged full length human Aurora B expressed in baculovirus using 5FAM-PKA-tide as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.4, ALogP 3.15, HBA 5, HBD 2, PSA 76.72, QED 0.68
Compound (SMILES): COP(C)(=O)NCCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: VPZIQYMEUIFNFK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of N-terminal His-tagged human IDO2 expressed in Escherichia coli expression system
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 479.25, ALogP 3.47, HBA 8, HBD 4, PSA 133.9, QED 0.1
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2[C@H]1C[C@H](O)[C@H](COS(N)(=O)=O)O1
InChIKey: OICGDVPCZSVSCO-SDDRHHMPSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay relative to control
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 472.94, ALogP 1.08, HBA 11, HBD 3, PSA 168.47, QED 0.47
Compound (SMILES): COc1cc2c3c(c1)-c1c(cccc1OCc1ccc(F)cc1)C[C@H]3N(C)CC2.Cl
InChIKey: LIJXQBITSGCQED-VZYDHVRKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 2313 nM (pChEMBL 5.639999866485596)
Descriptors: MW 389.47, ALogP 5.17, HBA 3, HBD 0, PSA 21.7, QED 0.61
Compound (SMILES): Cc1cc(C)cc(Oc2ccc(CNC(=O)[C@H](C)N)cc2C)c1.Cl
InChIKey: OQGSBQJSJRLNQH-RSAXXLAASA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of PRMT8 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.41, ALogP 3.37, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
InChIKey: ISZGYKMIFCDSET-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Fluorescence Polarization (FP) Competitive Binding Assay: A fluorescence polarization (FP) competitive binding assay was used to determine the binding affinities of representative menin inhibitors. A FAM labeled fluorescent probe was designed and synthesized based on a MLL1 peptide (FAM-MM2). Equilibrium dissociation constant (Kd) value of FAM-MM2 to menin protein was determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and the protein with increasing concentrations up to full saturation. Serial dilutions of the protein were mixed with FAM-MM2 to a final volume of 200 μl in the assay buffer (PBS with 0.02% Bovine γ-Globulin and 4% DMSO. 0.01% Triton X-100 was added right before assays). Final FAM-MM2 concentration was 2 nM. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, v-bottom plates (Thermo Scientific, Waltham, Mash.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd value of FAM-MM2, which was calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), is determined as 1.4 nM.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 569.82, ALogP 5.9, HBA 5, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cncc(/C=C3\SC(=N)NC3=O)c2)cc1
InChIKey: AGHDPPGOJJYURV-AUWJEWJLSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to human PI5P4IKgamma
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 374.45, ALogP 2.26, HBA 6, HBD 3, PSA 112.01, QED 0.71
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(C34CC(CN3)C4)[nH]c(=O)c2s1.Cl.Cl
InChIKey: MOGPGPGVPDQCHY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged human ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using biotin-STK-substrate 2 as substrate preincubated with enzyme for 5 mins followed by ATP addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 313.39, ALogP 1.89, HBA 5, HBD 3, PSA 86.46, QED 0.67
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3c(=O)oc4ccccc43)ccc2Br)C1
InChIKey: DZEUJSRMZCAZKK-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 494.37, ALogP 3.03, HBA 6, HBD 1, PSA 101.62, QED 0.59
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C5CCC5)CCO4)c2)COC3)cnc1OC
InChIKey: FAFZLPBLAIRXLI-JOCHJYFZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 533.65, ALogP 2.81, HBA 9, HBD 1, PSA 108.45, QED 0.47
Compound (SMILES): CNCC(O)CN1CCc2c(Br)cccc2C1
InChIKey: RHXXQRCZGDBNIH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLisa assay
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 299.21, ALogP 1.39, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): COc1cc2sc(C(=O)[C@H]3C[C@H]3C(=O)O)cc2c(F)c1OC
InChIKey: IBUSCTZDUNAKRN-NKWVEPMBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: STING Biochemical [3H]cGAMP Competition Assay: The individual compounds described in the Examples herein are defined as STING agonists by (i) binding to the STING protein as evidenced by a reduction in binding of tritiated cGAMP ligand to the STING protein by at least 20% at 20 uM (concentration of compound being tested) in a STING Biochemical 13H1-cGAMP Competition Assay and (ii) demonstrating interferon production with a 6% or greater induction of IFN-β secretion at 30 uM in the THP1 cell assay (where induction caused by cGAMP at 30 uM was set at 100%).The ability of compounds to bind STING is quantified by the ability to compete with tritiated cGAMP ligand for human STING receptor membrane using a radioactive filter-binding assay. The binding assay employs STING receptor obtained from Hi-Five cell membranes overexpressing full-length HAQ STING prepared in-house and tritiated cGAMP ligand also purified in-house.
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.33, ALogP 2.96, HBA 5, HBD 1, PSA 72.83, QED 0.86
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccc(OC)cc2)nn1
InChIKey: IJHIBLXDVDXQDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR kinase domain (696 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 559.99, ALogP 5.52, HBA 9, HBD 2, PSA 116.08, QED 0.21
Compound (SMILES): CC1CCN(c2nc3cc(Cl)ccc3[nH]2)CC1
InChIKey: WXZXDJIMXHEXCD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Inhibition of mouse TRPC6 expressed in HEK293 cells co-expressing M5 receptor assessed as reduction in carbachol-induced membrane potential by FMP-2 dye based assay
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 249.74, ALogP 3.45, HBA 2, HBD 1, PSA 31.92, QED 0.84
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4cccnn34)cc2s1
InChIKey: NCUXYLOSWNSCIT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to MET (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.56, ALogP 2.34, HBA 10, HBD 2, PSA 109.57, QED 0.46
Compound (SMILES): CCC[C@H](O)c1c(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)nc(C)n1C
InChIKey: PPSSTCSZVRFORP-RNEVZHRXSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in IL-12p70 secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 354.45, ALogP 1.64, HBA 7, HBD 3, PSA 104.81, QED 0.55
Compound (SMILES): CSc1cc2c(N[C@H](C)c3ccc(F)cc3)nc(C)nc2cn1
InChIKey: GHJGFPXHZCPXAN-SNVBAGLBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 10 mins in presence of EDA-GTP-Dy647P1 by HTRF assay
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 328.42, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccncc3)no2)C1
InChIKey: VSOICVQVGNRJGO-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 283.29, ALogP 1.02, HBA 6, HBD 1, PSA 95.05, QED 0.84
Compound (SMILES): Cc1cnc([C@]2(CNC(=O)c3cc4cc(C(F)(F)F)ccc4o3)NC(=O)NC2=O)n1C
InChIKey: PKTAGMTUNRVAKO-SFHVURJKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS5 using 43-mer-VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG as substrate in presence of Lewis rat plasma measured after 3 hrs by AlphaScreen assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.36, ALogP 1.96, HBA 6, HBD 3, PSA 118.26, QED 0.54
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1
InChIKey: HXNUFFCHRIWTRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full-length human C-terminal NanoLuc-tagged P38 alpha MAPK expressed in human HEK293T cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition by NanoBRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 459.59, ALogP 4.47, HBA 5, HBD 3, PSA 102.04, QED 0.41
Compound (SMILES): CC(=O)N1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)CC1.O=C(O)C(F)(F)F
InChIKey: WDTFWYHAYFAHRY-GUTACTQSSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 573.72, ALogP 2.38, HBA 8, HBD 5, PSA 179.6, QED 0.11
Compound (SMILES): COC1O[C@]2(CC[C@@H](NCc3ccccc3)CC2)c2ccccc21
InChIKey: NCCWUSOQZYQVLQ-WQQJRXGJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 323.44, ALogP 4.29, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): NCc1cc(S(=O)(=O)c2ccc3ccccc3c2)cs1
InChIKey: OBMPUVYMZAASTJ-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 303.41, ALogP 3.19, HBA 4, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): Cc1ccccc1[Te]CC(O)COc1ccc(S(N)(=O)=O)cc1
InChIKey: LUBRMGCZSLCRGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 192.1 nM (pChEMBL 6.71999979019165)
Descriptors: MW 449
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccccc1
InChIKey: CNKULZYKNGMIIR-BJKOFHAPSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Binding affinity to Trypanosoma brucei PDEB1 assessed as dissociation constant treated for 320 secs measured for 900 secs by SPR assay
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 455.56, ALogP 3.9, HBA 4, HBD 1, PSA 71, QED 0.55
Compound (SMILES): O=C1CCC(N2Cc3c(CCCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1
InChIKey: RRSNDVCODIMOFX-MPKOGUQCSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to cereblon in human MDA-MB-231 cells assessed as cell growth inhibition measured after 4 days
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 893.84, ALogP 7.32, HBA 7, HBD 5, PSA 165.81, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1cccc(O)c1=O)C(=O)OCc1ccccc1
InChIKey: HUSJMVGDLIDROU-KRWDZBQOSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected Sf9 cells using omniMMP fluorogenic substrate incubated for 5 to 10 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 358.39, ALogP 1.44, HBA 6, HBD 2, PSA 97.63, QED 0.73
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: SVXHSHXTKYMYNV-UZXPACTOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 399.5, ALogP 1.48, HBA 8, HBD 4, PSA 116.32, QED 0.58
Compound (SMILES): CCC(=O)CCCN1CCN(C(=O)Cc2c[nH]c3ccccc23)C(c2ncc(-c3ccc4ccccc4c3)[nH]2)C1
InChIKey: STCYKOADSAEWEK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 533.68, ALogP 5.9, HBA 4, HBD 2, PSA 85.09, QED 0.25
Compound (SMILES): N/C(=N\O)c1cccc(/C=C/c2ccnc(-c3cc(F)ccc3O)c2)c1
InChIKey: AJXYGYQSEVLLRJ-SNAWJCMRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 peptide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 349.37, ALogP 3.86, HBA 4, HBD 3, PSA 91.73, QED 0.29
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@H]4CN(C5COC5)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: SSSURQNVDUYQTK-LJQANCHMSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 491.57, ALogP 1.64, HBA 9, HBD 1, PSA 108.45, QED 0.59
Compound (SMILES): COc1ncc(-c2ccc3ccncc3c2)cc1NS(C)(=O)=O
InChIKey: GHSMJMXULNPLLA-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)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.38, ALogP 2.68, HBA 5, HBD 1, PSA 81.18, QED 0.8
Compound (SMILES): CCN1CCN(c2cnn(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2)CC1
InChIKey: VEEDWNISCIZQOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA 2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 363.44, ALogP 0.02, HBA 7, HBD 1, PSA 101.53, QED 0.82
Compound (SMILES): CCCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: NFHPILICJCHGBZ-PGMHBOJBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 392.87, ALogP 2.56, HBA 5, HBD 2, PSA 104.86, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(C[Te]c2ccccc2)cc1
InChIKey: IADBBIVGFJVNCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 374.92
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HFKRRUJCHMMMDK-XZOLBATGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 3717.28
Compound (SMILES): O=[N+]([O-])c1cccc(C2C=C(c3cccc4ccccc34)Nc3nncn32)c1
InChIKey: UYUDNALWNUOOCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Ache using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.38, ALogP 4.4, HBA 6, HBD 1, PSA 85.88, QED 0.43
Compound (SMILES): CCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1
InChIKey: ONMGRNMRIWBDSB-QHCPKHFHSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 deacetylase activity using acetylated H3K9 as substrate preincubated for 15 mins followed by substrate addition and measured after 3 mins by UV-HPLC analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 500.67, ALogP 4.45, HBA 5, HBD 5, PSA 111.72, QED 0.19
Compound (SMILES): Cc1cc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)Nc1ccc(F)cn1
InChIKey: VJYORFBDISGWGH-RUZDIDTESA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydrolysis activity using UDP-glucose substrate and ADP Alexa633 tracer incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 543.99, ALogP 5.04, HBA 5, HBD 2, PSA 104.29, QED 0.35
Compound (SMILES): O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1
InChIKey: ATKCERYALDNMPL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.2, ALogP 3.79, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1ccc(S(C)(=O)=O)cc1
InChIKey: BNEBONHNRMQHEE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.4, ALogP 2.4, HBA 4, HBD 0, PSA 66.81, QED 0.84
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccc(C4CC4)nc3)n2)c(C(N)=O)n1
InChIKey: CGIKUWBEYOYGOY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.39, ALogP 2.11, HBA 6, HBD 2, PSA 115.79, QED 0.72
Compound (SMILES): CCSC[C@H]1O[C@@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AGGLMBTXRADTOW-HAXDFEGKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from human A3A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 433.58, ALogP 2.58, HBA 9, HBD 3, PSA 105.32, QED 0.58
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3CCO)nc2N1C1CCCC1
InChIKey: CAVRDKDHKZOOIF-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 112.8 nM (pChEMBL 6.949999809265137)
Descriptors: MW 506.65, ALogP 3.93, HBA 7, HBD 3, PSA 110.69, QED 0.5
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C
InChIKey: CZJLHTLISCSKPK-ACZARZSMSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 5a SA13 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 794.91, ALogP 6.01, HBA 10, HBD 4, PSA 193.1, QED 0.15
Compound (SMILES): CNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nc3cnc(OCC4CCNC(=O)C4)cc23)s1
InChIKey: DKERQUUVPREQSA-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 10 mins in presence of EDA-GTP-Dy647P1 by HTRF assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.67, ALogP 4.86, HBA 8, HBD 3, PSA 101.06, QED 0.29
Compound (SMILES): O=C(NCc1ncccc1Cl)c1csc(C2CN(CCc3nc4ccccc4[nH]3)C2)n1
InChIKey: YYVHMSDPPLTAKT-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 452.97, ALogP 3.64, HBA 6, HBD 2, PSA 86.8, QED 0.45
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)cnnc1C
InChIKey: WTTAMIBXPRNVCC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 331.38, ALogP 5, HBA 5, HBD 0, PSA 61.04, QED 0.53
Compound (SMILES): CCCN(CC)[C@H](c1ccccn1)[C@@H](c1ccccn1)N(CC)CCC
InChIKey: QEOUREZPAIWERV-FGZHOGPDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 354.54, ALogP 4.72, HBA 4, HBD 0, PSA 32.26, QED 0.58
Compound (SMILES): CN1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)CC1
InChIKey: GJCZYPVNSMSOLT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 378.41, ALogP 1.82, HBA 6, HBD 0, PSA 58.44, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)cn2)cn1
InChIKey: QLKZFMMKSCFPSU-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.33, ALogP 0.77, HBA 6, HBD 1, PSA 86.84, QED 0.85
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSc3nnc4c(n3)[nH]c3ccccc34)n(-c3ccccc3)n2)cc1C
InChIKey: NOTFJSIATRPNAH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 7 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 519.63, ALogP 6.01, HBA 7, HBD 2, PSA 101.38, QED 0.26
Compound (SMILES): CCCCCc1ccc(C#Cc2ccc(C(=O)N3C[C@H](O)C[C@H]3C(=O)NO)cc2)cc1
InChIKey: HMXFQXRHTFBPFX-PKTZIBPZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 420.51, ALogP 2.9, HBA 4, HBD 3, PSA 89.87, QED 0.29
Compound (SMILES): CC(C)(CN)C(=O)N1N=CCC1c1ccccc1
InChIKey: GAJFODMYMGJOEB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.33, ALogP 1.93, HBA 3, HBD 1, PSA 58.69, QED 0.88
Compound (SMILES): CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1ccccc1
InChIKey: KLQLQDLJJUAEGT-ZBFHGGJFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Ionworks electrophysiology assay
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 411.49, ALogP 2.35, HBA 9, HBD 2, PSA 105.16, QED 0.61
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(F)cc2)CC1
InChIKey: UKNIOGPEKIQXSP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant His-tagged MGL expressed in Escherichia coli BL21 DE3 cells using AHMMCE as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after every 15 mins for 3 hrs by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.52, ALogP 3.44, HBA 5, HBD 0, PSA 66.92, QED 0.74
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3scnc3c2)c(C(N)=O)c1N
InChIKey: PDZAPYOZOLWESW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of full length GST-tagged ALK5 (unknown origin) expressed in baculovirus expression system incubated for 2 mins by fluorescent polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 315.4, ALogP 2.6, HBA 6, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCC[S+](C)[O-]
InChIKey: WLLMHLXFTTYNGV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 509.65, ALogP 5.3, HBA 6, HBD 1, PSA 89.9, QED 0.4
Compound (SMILES): C[C@@](CCN1Cc2cc(C#CC#CC3CN(CCO)C3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: PCBKVWPRZYCNFU-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.53, ALogP -0.75, HBA 8, HBD 3, PSA 132.18, QED 0.28
Compound (SMILES): C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(CF)C[C@H]43)c2)cn1
InChIKey: LNCNDCQMCRPPAO-IWMITWMQSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.47, ALogP 3.02, HBA 7, HBD 2, PSA 102.49, QED 0.64
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CCCCCC(=O)NO)CC(=O)NCc3ccccc3)cccc12
InChIKey: MZVLQECJCSSXJD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal Flag-tagged HDAC2 expressed in baculovirus infected Sf9 cells using ZMAL as substrate incubated for 90 mins by fluorometric method
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 526.66, ALogP 3.28, HBA 6, HBD 3, PSA 119.05, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccccc1
InChIKey: BGGFFGQWLIJCFZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 546.05, ALogP 5.81, HBA 7, HBD 2, PSA 118.37, QED 0.27
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3c(F)cc(F)cc3c(=O)[nH]2)cc1
InChIKey: FHBYLOWAINBPRJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS2 (873 to 1166 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 60 mins in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 316.31, ALogP 3.1, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): Cc1noc(C)c1-c1ccc(Nc2cc(=O)n(O)c(=O)n2C)cc1
InChIKey: FEMHLBIUWZWUNR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 328.33, ALogP 1.8, HBA 8, HBD 2, PSA 102.29, QED 0.71
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)c(OCCN4CCOCC4)cc3[nH]c2=O)ccc1C#N
InChIKey: CWJLOFYZEOVYFQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 468.94, ALogP 3.38, HBA 7, HBD 2, PSA 99.61, QED 0.52
Compound (SMILES): FCCOc1cccc(-c2cn(C3CN4CCC3CC4)nn2)c1
InChIKey: GSEMJTPMJBMBRO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from human alpha7 nAChR transfected in human SH-SY5Y cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 316.38, ALogP 2.56, HBA 5, HBD 0, PSA 43.18, QED 0.85
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1)c1ccccc1
InChIKey: VLIWRKCRUPBCQS-UILWBTOOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 362.52, ALogP 4.42, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(OC)c5)CC4)cc3)[nH]c2c1=O
InChIKey: LOYBCXQJTCEQJU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 adenosine receptor expressed in CHO cell membranes measured after 90 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 538.63, ALogP 2, HBA 8, HBD 2, PSA 133.39, QED 0.35
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1
InChIKey: RPOPYKKGIIBSJR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 2512.1 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.56, ALogP 3.81, HBA 10, HBD 2, PSA 119.74, QED 0.3
Compound (SMILES): Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O[C@H]2CCOC[C@H]2F)c(N2CCOCC2)c1
InChIKey: HVTUZZBOLLPTQC-NOZRDPDXSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM DTT) and dispensed 5 ml per well in assay plates (Greiner white 384 well assay plates #781207) containing 0.25 ml of 40x of a Raf kinase inhibitor test compound diluted in 100% DMSO. The plate was incubated for 60 minutes at room temperature. The Raf kinase activity reaction was started by the addition of 5 mL per well of 2xATP diluted in assay buffer. After 3 hours (b-Raf(V600E)) or 1 hour (c-Raf). The reactions were stopped and the phosphorylated product was measured using a rabbit anti-p-MEK (Cell Signaling, #9121) antibody and the Alpha Screen IgG (ProteinA) detection Kit (PerkinElmer #6760617R), by the addition of 10 mL to the well of a mixture of the antibody (1:2000 dilution) and detection beads (1:2000 dilution of both beads) in Stop/bead buffer (25 mM EDTA, 50 mM Tris, pH 7.5, 0.01% Tween20). The additions were carried out under dark conditions to protect the detection beads from light. A lid was placed on top of the plate and incubated for 1 hour at room temperature, then the luminescence was read on a PerkinElmer Envision instrument. The concentration of each compound for 50% inhibition (IC50) was calculated by non-linear regression using XL Fit data analysis software.
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 560.55, ALogP 5.07, HBA 7, HBD 1, PSA 85.81, QED 0.42
Compound (SMILES): O=C([C@@H]1CCCCN1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: FKKDALJRRYJPCE-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 5533 nM (pChEMBL 5.260000228881836)
Descriptors: MW 527.58, ALogP 1.78, HBA 10, HBD 1, PSA 104.54, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2cccc(F)c2)c2ccc(F)cc2)CC1
InChIKey: TWCRFNBRBHKABU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 509.6, ALogP 4.41, HBA 5, HBD 2, PSA 60.08, QED 0.31
Compound (SMILES): O[C@@H]1c2ccncc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIKey: SXSSPSBEERTCTN-QXAKKESOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 303.37, ALogP 3.14, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: VHPBLNJPILTUSD-OUUJSUSCSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1991.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(-c3nnc(SCC(=O)c4ccc(Br)cc4)[nH]3)c2-c2ccccc2)cc1
InChIKey: IFMKIYAEAJYEFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 596.49, ALogP 4.1, HBA 9, HBD 2, PSA 149.51, QED 0.2
Compound (SMILES): COc1ccc(CCn2c(=O)c3ccccc3n(Cc3ccc(C(=O)NO)cc3)c2=O)cc1
InChIKey: BRPFEMHATQFLIK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full-length recombinant HDAC8 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKAcKAc as substrate after 2 hrs
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 445.48, ALogP 2.58, HBA 7, HBD 2, PSA 102.56, QED 0.34
Compound (SMILES): CCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: QHCQSGYWGBDSIY-HZPDHXFCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN 55212-2 from human CB2 receptor incubated for 120 mins by scintillation counting method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 300.44, ALogP 5.35, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1Cl.O=C(O)C(F)(F)F
InChIKey: FJNAPDLINTUWNE-JIDHJSLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa-type opioid receptor expressed in CHO cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 422.96, ALogP 4.44, HBA 3, HBD 3, PSA 75.35, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(NC(=O)c3ccc(NC4CCN(C)CC4)cc3)[nH]n2)cc1OC
InChIKey: OVNZXRKXNRIVBK-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 4531 nM (pChEMBL 5.340000152587891)
Descriptors: MW 435.53, ALogP 3.85, HBA 6, HBD 3, PSA 91.51, QED 0.52
Compound (SMILES): Fc1ccc(-c2cn(C3CN4CCC3CC4)nn2)cc1
InChIKey: AGNZBWKVIGAWTQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from human alpha7 nAChR transfected in human SH-SY5Y cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): N#Cc1cccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)c1
InChIKey: AWLLDUFWUOASGN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from dopamine D1 receptor (unknown origin) expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.6, ALogP 4.62, HBA 5, HBD 1, PSA 59.37, QED 0.52
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CC(c4nc5ccccc5[nH]4)C3)cc1)C2=O
InChIKey: MBHLAHGJFBPVGL-UUYOSTAYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 464.48, ALogP 3.52, HBA 5, HBD 2, PSA 118.38, QED 0.45
Compound (SMILES): COc1cccc(-c2ccc(Nc3cc(=O)n(O)c(=O)n3C)cc2)c1
InChIKey: XRZDPBCHSTWHKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 339.35, ALogP 2.2, HBA 7, HBD 2, PSA 85.49, QED 0.71
Compound (SMILES): CC(C)(C)CNc1nccc(NCCCN)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GIRGUQPPFMSNOH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of 2 nM [3H]UR-PI294 from human H3R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 237.35, ALogP 1.7, HBA 5, HBD 3, PSA 75.86, QED 0.66
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CC[C@@H](O)C2)CC1
InChIKey: PICHAYNTYNMQDD-CQSZACIVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MGLL derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.4, ALogP 4.02, HBA 5, HBD 1, PSA 56.25, QED 0.6