lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@](O)(CNC(=O)c1nc(Br)c(C(F)(F)F)cc1N)C(F)(F)F
InChIKey: FKVGABLCWNRNCT-VIFPVBQESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in FRT cells assessed as chloride transport by measuring membrane potential in presence of forskolin
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 410.11, ALogP 2.49, HBA 4, HBD 3, PSA 88.24, QED 0.53
Compound (SMILES): O=C(O)/C=C\Sc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: GYEFAXGWUKGHFM-UPHRSURJSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of human N-terminal His6-tagged KDM2A (M1 to P517 residues) expressed in insect cells using H3K36(Me2) as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Alphascreen assay
Measurement: IC50 = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 242.21, ALogP 0.16, HBA 5, HBD 3, PSA 120.35, QED 0.39
Compound (SMILES): CN(C)C(=O)C(CCN1CCc2ccc(C#N)cc2C1)(c1ccccc1)c1ccccc1
InChIKey: LRAXIKDADSVQMU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 423.56, ALogP 4.38, HBA 3, HBD 0, PSA 47.34, QED 0.59
Compound (SMILES): CCC(C)(O)c1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
InChIKey: XUKYDBZWZFCDMX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of IDO2 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 483.3, ALogP 2.54, HBA 10, HBD 4, PSA 146.51, QED 0.16
Compound (SMILES): Nc1ccc2ccc(OC[C@H]3O[C@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: GWNDASAFAJIVHM-OYRIPWCXSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.42, ALogP 0.84, HBA 10, HBD 4, PSA 154.56, QED 0.38
Compound (SMILES): O=C(NOCCOCCOCCOCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: LEYIHWDGZYQDAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta by TR-FRET based Adapta assay
Measurement: IC50 = 1537 nM (pChEMBL 5.809999942779541)
Descriptors: MW 913.64, ALogP 5.57, HBA 14, HBD 3, PSA 159.04, QED 0.04
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: SPUPUJFQNOIJFY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 14.78 nM (pChEMBL 7.829999923706055)
Descriptors: MW 493.1, ALogP 5.96, HBA 4, HBD 3, PSA 69.81, QED 0.31
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1ccncc1
InChIKey: CDOHRLQKAQTCNT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 140.7 nM (pChEMBL 6.849999904632568)
Descriptors: MW 441.49, ALogP 3.86, HBA 6, HBD 1, PSA 97.31, QED 0.49
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C[C@@H](C)Oc1cccc(Br)n1
InChIKey: POSGRZQCKOTBHE-LLVKDONJSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 454.33, ALogP 3.59, HBA 8, HBD 2, PSA 117.76, QED 0.44
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc2ccccc2c1
InChIKey: WIJVLCXKSPDTFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 452.55, ALogP 4.85, HBA 5, HBD 0, PSA 63.41, QED 0.4
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1cc(Br)cc([N+](=O)[O-])c1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: LQUQMHWHAGTKJH-MXBUBSDBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.34, ALogP 3.94, HBA 8, HBD 0, PSA 100.37, QED 0.25
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)O[C@@H](C)C3)nc1
InChIKey: ILXLMNLDODDHOQ-ZWKOTPCHSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Biological Assay: Receptor competition binding assays are run in a buffer made up of DPBS (1 L) (Hyclone #SH30028.03), 2.2 g BSA Fraction v (Roche #9048-46-8), 100 mL glycerol (Fischer #56-81-5) and 40 mL DMSO (reagent grade). The final wells contain 20 μg/mL aprotinin and 20 μg/mL leupeptin and 10 μM Pefabloc. Typically, receptor binding assays include radio-labeled ligands, such as 7 nM [3H]-25-hydroxycholesterol for alpha binding, 20 nM [3H]-3-[[4-[[3-(2,6-dichlorophenyl)-5-isopropyl-isoxazol-4-yl]methoxy]-N,2-dimethyl-anilino]methyl]benzoic acid for beta binding, and 6 nM [3H]-25-hydroxycholesterol for gamma binding, and 0.5 μg RORa receptor, 0.03 μg RORb receptor, or 0.13 μg RORg receptor per well. Assays are typically run in 96-well format. Competing test compounds are added at various concentrations ranging from about 0.4 nM to 25 μM. Non-specific binding is determined in the presence of 250 nM 25-hydroxycholesterol for RORa and RORg binding, 250 nM 3-[[4-[[3-(2,6-dichlorophenyl)-5-isopropyl-isoxazol-4-yl]methoxy]-N,2-dimethyl-anilino]methyl]benzoic acid for RORb binding. The sample, label and receptor solutions are combined in a 96 well assay plate (Costar 3632) and incubated overnight at room temperature, then 25 μl beads (Amersham YSi (2-5 micron) copper His-tag Spa Beads, #RPNQ0096) for a final bead concentration of 1 mg/well is added to each reaction. Plates are mixed for 30 minutes on an orbital shaker at room temperature. After an incubation of 4 hours, plates are read in a Wallac MICROBETA® counter.
Measurement: Ki > 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 623.72, ALogP 4.69, HBA 9, HBD 1, PSA 114.38, QED 0.4
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)NC/C(F)=C2\CCCc3cnn(Cc4ccc(Cl)cc4Cl)c32)sc1Cl
InChIKey: FYUOIRIANAUUOH-VLGSPTGOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reduction in sulprostone induced inhibition of forskolin stimulated cAMP production incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 577.92, ALogP 5.97, HBA 6, HBD 2, PSA 93.09, QED 0.38
Compound (SMILES): Nc1cccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc12
InChIKey: PQYUJSQPWBJEHR-NOOVBMIQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.49, ALogP 2.66, HBA 7, HBD 4, PSA 123.21, QED 0.39
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1ncccc1F)C1CCOCC1
InChIKey: YYKFSJHHADBYMX-TVECXBKPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 532.6, ALogP 5.21, HBA 8, HBD 1, PSA 90.88, QED 0.33
Compound (SMILES): N#CCc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: RFTUDHBWVBMQLN-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.55, ALogP 2.89, HBA 5, HBD 1, PSA 93.51, QED 0.7
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)ncc4F)cc3n2)CC1
InChIKey: GHNYLVIESIGHDJ-OAQYLSRUSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 449.45, ALogP 4.48, HBA 6, HBD 2, PSA 74.17, QED 0.57
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCOc1ccc(Cl)cc1.Cl
InChIKey: VBXVTIXNPLMZHU-OEEJBDNKSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 267.8, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C#CCCCCCCCCCCCCCCCCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.N
InChIKey: PHYCBVUEWPILNY-UFTMZEDQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 563.72, ALogP 7.24, HBA 8, HBD 2, PSA 125.38, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AFCJWUBFGQMXMR-IZLXSDGUSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 565.68, ALogP 2.56, HBA 4, HBD 7, PSA 178.98, QED 0.06
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIKey: UDGABNRWYPQEKH-ZJZGAYNASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 647.78, ALogP -0.74, HBA 10, HBD 5, PSA 219.74, QED 0.24
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1ccccc1Cl)CC2=O
InChIKey: MASJCWLYMVIRBN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 358.82, ALogP 5.1, HBA 4, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: FGZBDTYJIFVMCX-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 540.63, ALogP 5.77, HBA 8, HBD 4, PSA 135.09, QED 0.25
Compound (SMILES): CC(C)c1nc(N)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: PVAZUMTWLJXLHI-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.48, ALogP 3.63, HBA 9, HBD 2, PSA 130.65, QED 0.44
Compound (SMILES): CCNC(=N)NC(=O)Nc1c(CC)cc(NS(=O)(=O)c2ccccc2)cc1CC
InChIKey: YVPUTGJWZZKXLG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human Cav1.2 expressed in HEK cells by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.54, ALogP 3.28, HBA 4, HBD 5, PSA 123.18, QED 0.35
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: WKJNTWXQNNBXRN-CIEVZJJWSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 657.8, ALogP 0.05, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@H](O)C3)ccn2)c1
InChIKey: CESKTDTZYFEGET-KSSFIOAISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.54, ALogP 2.52, HBA 8, HBD 2, PSA 113.24, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(C2=CCCCC2)c(C(F)(F)F)[nH]c1=O
InChIKey: RUVKDOYXTSRZRL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 494.51, ALogP 6.59, HBA 3, HBD 2, PSA 71.19, QED 0.43
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1.Cl
InChIKey: DWGKCWWWKHCVDH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2
Measurement: IC50 = 2661.78 nM (pChEMBL 5.579999923706055)
Descriptors: MW 451.68, ALogP 5.28, HBA 4, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): CCc1cccc(C)c1NS(=O)(=O)c1cc(-c2c(C)noc2C)ccc1C
InChIKey: SBWZWPNNCGYCMQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.5, ALogP 4.94, HBA 4, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): CC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)c(=O)cc1-c1ccccc1F
InChIKey: RPNWFLVENLNYIO-HSZRJFAPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 547.67, ALogP 4.68, HBA 5, HBD 1, PSA 82.85, QED 0.44
Compound (SMILES): CCN(CC)CCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: RLRMORAXFGAGTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.86, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): Cc1noc2cccc(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)c12
InChIKey: AAUHWGHAYAQELQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.53, ALogP 1.78, HBA 8, HBD 1, PSA 122.41, QED 0.54
Compound (SMILES): CNc1ccc2ccc(OCc3cccc(-n4cc(Br)c5c(N)ncnc54)c3)cc2n1
InChIKey: HMBLCUWTGKXYPW-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.35, ALogP 4.93, HBA 7, HBD 2, PSA 90.88, QED 0.37
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCOCCCCCCCCCCCCC#C[Si](C)(C)C.N
InChIKey: VJLNQNZHVPHART-UFTMZEDQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 609.83
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)c1
InChIKey: STHJNFHLONHZBZ-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 430.43, ALogP 3.83, HBA 5, HBD 1, PSA 71.25, QED 0.67
Compound (SMILES): CC(C)(F)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2[nH]c3ccccc3c2CC12CC2
InChIKey: RTNFRIVYDMXMMB-PRSVDJLGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 454.49, ALogP 5.77, HBA 2, HBD 2, PSA 56.33, QED 0.48
Compound (SMILES): Fc1ccc([C@]2(CCNCc3cncc(Cl)c3)CCOC3(CCOC3)C2)cc1
InChIKey: UMXJTECCVFNTAN-ZMFCMNQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as beta arrestin-2 recruitment incubated for 3 days by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.91, ALogP 4.26, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): O=C(Cc1cccnc1)Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1
InChIKey: INTYTJHZUVWPPX-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 535.42, ALogP 2.99, HBA 8, HBD 6, PSA 194.86, QED 0.18
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4CC5CCC4CO5)cc32)CC1
InChIKey: AJAVGHSGEDSWLB-SRVRYNIDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Enzymatic Assay: Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is dispensed to a 384-well Greiner Lumitrac 200 assay plate using an Echo® Liquid Handler. To each well of the plate is added 20 uL of enzyme in assay buffer or assay buffer alone. Assay buffer consists of 50 mM sodium phosphate, pH 7.0, 50 mM magnesium chloride, 50 mM sodium chloride, and 0.01% (w/v) bovine serum albumin. When present, the R132H mutant IDH1 enzyme is at a working concentration of 1.875 nM (final concentration in assay of 1.5 nM). The assay plate is allowed to incubate for 30 minutes at room temperature and 5 uL of 5× substrate mixture (2.5 uM nicotinamide adenine dinucleotide phosphate, 100 uM adenosine diphosphate, 7.5 mM glyceraldehyde-3-phosphate, 7.5 ug/mL of spinach glyceraldehyde-3-phosphate dehydrogenase, 25 nM phosphoglycerate kinase, and 5 mM alpha-ketoglutarate in assay buffer) is added to all wells. The reaction plate is incubated for 60 minutes followed by addition of 25 uL of Promega Kinase-GLO reagent to all wells and 10-minute incubation.Luminescence is measured using a PerkinElmer Envision plate reader. The percent activity of each dilution is determined as the ratio of background corrected signal to the background corrected signal of wells receiving only DMSO. IC50 values are determined by fitting percent activity data to a four-parameter logistic dose response equation.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 476.62, ALogP 5.02, HBA 6, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCNCC2)n1
InChIKey: ULDFEUPLPPWJDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His9-tagged BRD4-BD1 (unknown origin) using Ac-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRKVLR-Peg-(Biot) as substrate incubated for 1 hr and measured by AlphaScreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 521.59, ALogP 7.17, HBA 6, HBD 1, PSA 64.86, QED 0.29
Compound (SMILES): Cn1cnnc1[C@@H]1C[C@@H]1c1cccc(N2Cc3c(cc(C#N)cc3C(F)(F)F)C2=O)c1
InChIKey: XLRUJQHTYOBJTR-HZPDHXFCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 423.4, ALogP 4.14, HBA 5, HBD 0, PSA 74.81, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: KBDGEJDIHZDPHN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Enzyme Assay: Microtubule-stimulated ATPase activity assay is used to measure KIF18A enzyme activity after treatment with compound. Compounds were 2-fold serially diluted in DMSO (Sigma Inc) over 22-point concentration range. Recombinant human KIF18A (1-467 His-tagged) protein was expressed using a baculovirus system and purified by affinity chromatography by Amgen Inc. Concentrations of KIF18A protein, microtubules (MT), and ATP in the reaction were optimized for standardized homogenous enzyme assay using ADP-Glo Kinase/ATPase Assay Kit (Promega Inc). The assay measures ADP formed from the ATPase reaction. Prepare reaction buffer [(15 mM Tris, pH 7.5 (Teknova Inc), 10 mM MgCl2 (JT Baker Inc), 0.01% Pluronic F-68 (Life Technologies Inc), 1 μM Taxol (Cytoskeleton Inc), and 30 μg/mL pig microtubules (Cytoskeleton Inc)]. Add compound and KIF18A protein (30 nM) to prepared reaction buffer and incubated for 15 minutes at room temperature, next add ATP (at Km, 75 μM) to the reaction mixture and incubated for an additional 15 minutes at room temperature. Mix 5 μl of ADP-Glo™ Reagent and 2.5 μl of the reaction mixture and incubate for 40 minutes at room temperature. Add 10 μl ADP-Glo Detection Reagent and incubate for 40 minutes at room temperature. Read luminescence using EnVision microplate reader with ultra-luminescence module (Perkin Elmer Inc). Concentration-response curve-fitting and IC50 determination was performed using Genedata Screener Software (Standard 15.0.1, Genedata Inc) with a four-parameter logistic regression fit model.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 564.66, ALogP 3.39, HBA 8, HBD 3, PSA 127.76, QED 0.45
Compound (SMILES): CCS(=O)(=O)Nc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIKey: PFXAORZGRGUERN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 533.55, ALogP 5.54, HBA 4, HBD 2, PSA 80.2, QED 0.29
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)cc2)cn1
InChIKey: RFJYZLZQHATKLM-YLJYHZDGSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 503.91, ALogP 4.1, HBA 5, HBD 4, PSA 109.14, QED 0.42
Compound (SMILES): Cc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)c(C)c1
InChIKey: GTJCSMKAFTVMDC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 471.62, ALogP 4.92, HBA 5, HBD 0, PSA 72.91, QED 0.6
Compound (SMILES): Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: TZUSNKSGVUYSMK-BPOTWFKHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 30 mins in presence of digitonin by luciferase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 650.53, ALogP 0.9, HBA 17, HBD 5, PSA 238.01, QED 0.2
Compound (SMILES): NC(N)=NS(=O)(=O)c1ccc(/N=N/N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: NQQSEXFEIMBHSX-SJCQXOIGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 556.58, ALogP 1.96, HBA 8, HBD 3, PSA 189.04, QED 0.22
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCCC#N)CCCC3)cc(O)c2[C@@H]2C[C@H](CN=[N+]=[N-])CC[C@H]21
InChIKey: CFPUKHGFRSGVPA-GMKZXUHWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 478.68, ALogP 8.44, HBA 4, HBD 1, PSA 102.01, QED 0.16
Compound (SMILES): CCc1cc(OC)cc2c(/C=N/NC(=N)NCCc3cccnc3)c[nH]c12
InChIKey: ABTYBLAVEQVZGP-DHRITJCHSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 364.45, ALogP 2.82, HBA 4, HBD 4, PSA 98.18, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: UAZZCOHRYBPQRO-UVTNKDQESA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Modulator activity at rat Nav1.2 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 3327.84
Compound (SMILES): O=C(NCc1ccc(NS(=O)(=O)C2CC2)cc1C(F)(F)F)c1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIKey: NONHTXRHOREFAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 545.56, ALogP 5.68, HBA 4, HBD 2, PSA 80.2, QED 0.28
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HWCALPUXMJFFAV-RPBSULSISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -80 mV holding potential incubated for 200 secs followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 2325.64
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCCCO)c2nc(N)ncc2c1
InChIKey: XUCSAZJFGJBQME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.51
Compound (SMILES): COc1ccc2c(=O)[nH]c3sccc3c2c1
InChIKey: HTTRFYNWHOXUPE-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of PARP15 (482 to 678 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 3 hrs by fluorescence based assay
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 231.28, ALogP 2.75, HBA 3, HBD 1, PSA 42.09, QED 0.7
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: GREAMKHYUKBUBZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.57, ALogP 4.21, HBA 5, HBD 0, PSA 48.91, QED 0.58
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2ccccn2)c1
InChIKey: BOVJKQTZTZBOBN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 3.32, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2ccc3ccccc3c2)cc1
InChIKey: ROYPGEHCQOEDBY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 7.98 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.45, ALogP 3.41, HBA 3, HBD 3, PSA 70.23, QED 0.45
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1cccc(O)c1
InChIKey: HLNXFOVLLWEQOT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 288.31, ALogP 2.97, HBA 5, HBD 2, PSA 95.82, QED 0.76
Compound (SMILES): Cc1nc(-c2cccc(Nc3nc(C)c(-c4cc5c(c(S(C)(=O)=O)c4)C(=O)N([C@@H](C)C4CC4)C5)s3)n2)n(C)n1
InChIKey: QVMAMHTWFZGLDH-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 563.71, ALogP 4.52, HBA 10, HBD 1, PSA 122.97, QED 0.35
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(N)nc32)CC1
InChIKey: KQKDPFXCUASUHG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.62, ALogP 1.4, HBA 9, HBD 1, PSA 99.65, QED 0.55
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)cccc1C#N
InChIKey: GAACRSYZQFEIAT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 374.38, ALogP 2.46, HBA 6, HBD 2, PSA 113.38, QED 0.57
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3c(N)cccc3o2)N1
InChIKey: MOYYRWIODIPBKP-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 517.93, ALogP 4.18, HBA 9, HBD 5, PSA 167.76, QED 0.24
Compound (SMILES): CCC(C)(C)c1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: DKIXKCNLXZOQGY-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.64, ALogP 4.51, HBA 4, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1CCN(CC2CCNCC2)C1=O
InChIKey: CRJXHFPQHQYVRK-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 395.3, ALogP 2.17, HBA 3, HBD 3, PSA 73.47, QED 0.73
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: IUEFKAHLCBNPMM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 465.43, ALogP 3.84, HBA 7, HBD 1, PSA 95.58, QED 0.57
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1
InChIKey: PQYGXBUKYSOKJA-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at -80 mV holding potential by automated patch-clamp method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 414.4, ALogP 2.05, HBA 8, HBD 2, PSA 145.77, QED 0.67
Compound (SMILES): COC(=O)c1c(CCCCCCCCNc2c3c(nc4ccc(OC)cc24)CCCC3)cccc1OC
InChIKey: PXDDKQXHQWPKJR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 504.67, ALogP 6.91, HBA 6, HBD 1, PSA 69.68, QED 0.2
Compound (SMILES): CCS(=O)(=O)N1CC=C(c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1
InChIKey: WKKUZEVZBNXLFJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTPN1 (unknown origin) by Mobility shift assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 455.49, ALogP 0.91, HBA 6, HBD 2, PSA 124.09, QED 0.71
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(F)c3)s2)cc1OC
InChIKey: QFXKPOGXYIUCIO-CDZUIXILSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 730.64, ALogP 7.22, HBA 9, HBD 0, PSA 104.48, QED 0.09
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNc3ncnc4c3cnn4-c3ccccc3)cc2)C1
InChIKey: CULJRLFFBRSDOM-JFINJBMXSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 672.86, ALogP 4.43, HBA 9, HBD 3, PSA 151.21, QED 0.2
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
InChIKey: HDFQNQPMGAHQTL-OAQYLSRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 554.66, ALogP 4.4, HBA 8, HBD 2, PSA 133.57, QED 0.34
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Oc5cnccn5)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: YQASYKFWGLBUJZ-PXXBVHOGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 30 mins in presence of digitonin by luciferase reporter gene assay
Measurement: EC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 619.38, ALogP -1.04, HBA 17, HBD 5, PSA 274.81, QED 0.22
Compound (SMILES): C=CCNC(=O)Nc1ccc(Nc2ncnc3c2OC(C)(C)C(=O)N3)cc1
InChIKey: ZVYMWBOKDYWNIJ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.4, ALogP 2.64, HBA 6, HBD 4, PSA 117.27, QED 0.6
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CCOCC(F)(F)F)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: SYHLJLZHXZVWRS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 526.52, ALogP 3.59, HBA 6, HBD 0, PSA 58.14, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1ccc(-c2ccc(NS(C)(=O)=O)nc2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: XUUFFPIEAZAIQW-ZDUSSCGKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 540.95, ALogP 4.55, HBA 5, HBD 3, PSA 117.26, QED 0.41
Compound (SMILES): CC(C)C(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIKey: AKEGLLAPBKGVPJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 511.68, ALogP 5.28, HBA 5, HBD 1, PSA 75.43, QED 0.55
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cnn2ccc(N[C@@H]3CCCCNC3)nc12
InChIKey: DXAYHHVILRBZIR-MRXNPFEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 503.53, ALogP 3.39, HBA 8, HBD 3, PSA 95.82, QED 0.49
Compound (SMILES): C[C@H]1OC(=O)[C@]2(O)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@H]12
InChIKey: RKRDXXXIGJTZKI-KJQHQIRPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK-499 binding to hERG expressed in HEK293 cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 424.45, ALogP 4.22, HBA 5, HBD 1, PSA 83.21, QED 0.75
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(C2=CC(=O)OC2C)C3=O)ccc2c1COC2=O
InChIKey: YTPYVSHGPFPSMP-MBABXSBOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK-293 cells by voltage clamp electrophysiology assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 440.5, ALogP 1.84, HBA 7, HBD 1, PSA 96.38, QED 0.71
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)Cc5cn(nn5)-c5cc(cc(c5)CSCCC(=O)N[C@@H](CNC(=O)CCOCCOCC[N+](C)(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc5cccc(c5)C/C=C/CO4)C(=O)N3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: VLOQGEFMLDETDX-MQCRZNPVSA-O
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET plus assay
Measurement: Ki = 0.01136 nM (pChEMBL 10.9399995803833)
Descriptors: MW 1611.95
Compound (SMILES): O=c1[nH]nc(/C=C/c2ccc(O)c(O)c2)o1
InChIKey: ILWSQMPRLRVLKH-DUXPYHPUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate by fluorescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 220.18, ALogP 0.94, HBA 5, HBD 3, PSA 99.35, QED 0.65
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccc(Br)cc1F
InChIKey: VFAYPWCMGURCSZ-UFWORHAWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 501.33, ALogP 5.08, HBA 5, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: LOK DiscoveRx kinase panel
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): Cc1ccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cc1
InChIKey: YRZBBCABYMCSGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant N-terminal His6-tagged human STK3 (18 to 311 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 2022 nM (pChEMBL 5.690000057220459)
Descriptors: MW 294.36, ALogP 2.77, HBA 4, HBD 1, PSA 54.04, QED 0.79