lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: BTPLKKFXNSVBSU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.58, ALogP 6, HBA 6, HBD 3, PSA 125.13, QED 0.27
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NCCNCCCF)cn2)N1CC(F)(F)F
InChIKey: PUTTWXCQFZTZSR-QRQCRPRQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 464.51, ALogP 4.22, HBA 5, HBD 3, PSA 68.87, QED 0.33
Compound (SMILES): Cc1c(C(=O)/C=C/Nc2cccc(S(N)(=O)=O)c2)sc2nc3ccccc3n12
InChIKey: TZFIMSYOLCBXAQ-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2461 nM (pChEMBL 5.610000133514404)
Descriptors: MW 412.5, ALogP 3.31, HBA 7, HBD 2, PSA 106.56, QED 0.39
Compound (SMILES): C[C@H](CS)C(=O)N1CCc2ccccc2[C@@H]1C(=O)O
InChIKey: DMGKNMLYAQKRNE-BXKDBHETSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 279.36, ALogP 1.76, HBA 3, HBD 2, PSA 57.61, QED 0.83
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+].[Na+]
InChIKey: PGJDRJZEWPXQFL-UHFFFAOYSA-J
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97687
Assay: Inhibition of rat CD39 expressed in CHO cells using ATP as substrate incubated for 10 mins by UV absorbance method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 854.24, ALogP 3.1, HBA 17, HBD 8, PSA 352.4, QED 0.07
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(N3CCC[C@@H](O)C3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: FPKMDSYENNGYGH-WMLDXEAASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.46, ALogP 2.23, HBA 8, HBD 2, PSA 101.1, QED 0.56
Compound (SMILES): c1ccc(Cc2c[nH]c3ncccc23)cc1
InChIKey: GZMFYYLEABBTHR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to folded P-loop conformation of wild type N-terminal NH-tagged and avi-tagged dephosphorylated human c-MET (956 to 1390 residues) expressed in Sf21 cells by SPR analysis
Measurement: Kd = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 208.26, ALogP 3.15, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): Cc1ccc(CN2CCC(C(O)c3ccc(F)cc3)CC2)cc1
InChIKey: HIDIHXWCEJTAGO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat liver membranes incubated for 60 mins in presence of [3H]DTG by radioactivity method
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 313.42, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccccc2Br)CC1
InChIKey: NDNYZUQXJDCIDN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant human N-terminal His6-tagged full length USP7 expressed in baculovirus infected Sf21 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 30 mins followed by Ub-Rho addition and measured after 2 hrs by spectrophotometry
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 512.38, ALogP 3.51, HBA 7, HBD 1, PSA 76.18, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccc(-c4ccccc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: POKUWNWQFRVYGH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells by Gal4 reporter assay
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 636.63, ALogP 9.27, HBA 3, HBD 0, PSA 43.37, QED 0.14
Compound (SMILES): O=C(NCCOCc1ccc(C(F)(F)F)cc1)c1cc2nc[nH]c(=O)c2cc1-c1cccc(C(F)(F)F)c1
InChIKey: ZBGLQGLFVXNVNP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 535.44, ALogP 5.57, HBA 4, HBD 2, PSA 84.08, QED 0.24
Compound (SMILES): Oc1ccc(C(c2cc3c(cc2O)OCO3)N2CCNCC2)cc1
InChIKey: ADXJDIUUZKZIAO-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 328.37, ALogP 1.82, HBA 6, HBD 3, PSA 74.19, QED 0.8
Compound (SMILES): O=C(Nc1ccc(CN2CCCC2)cc1)c1n[nH]c2ccc(-c3cnn(C4CC4)c3)cc12
InChIKey: UOVMYCSVDGDWRK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Kinase Assay: DYRK1A: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 11-point dose-response curves from 10 M to 0.00016 M) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 1536-well black-walled round bottom plates (Corning).The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as a ratio of coumarin emission/fluorescein emission.Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control.After incubation, Development Reagent A was diluted in Development Buffer then added to the reaction and allowed to further incubate for one hour at room temperature. The plate was read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.52, ALogP 4.61, HBA 5, HBD 2, PSA 78.84, QED 0.47
Compound (SMILES): Cc1c(F)c(Nc2cnc3c(c2)OCC(=O)N3C)cc2c1ncn2CC1CC1
InChIKey: FGOCVDXNGWYAMP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 381.41, ALogP 3.39, HBA 6, HBD 1, PSA 72.28, QED 0.75
Compound (SMILES): CC(=O)N(Cc1ccc(OCCF)cc1)c1cc(C)cc(C)c1
InChIKey: SMDPUIFGFBDHNM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki = 3933 nM (pChEMBL 5.409999847412109)
Descriptors: MW 315.39, ALogP 4.2, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LHQONNLUWUCJOW-TZPCGENMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1117.33
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: DURJQKYOVLBILQ-HOTGVXAUSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.46, ALogP 0.02, HBA 5, HBD 4, PSA 138.75, QED 0.45
Compound (SMILES): O/N=C(\Nc1ccc(F)c(Br)c1)c1cccc2cn[nH]c12
InChIKey: SNSKMLAOMNPYLM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as effect on kynurenine production incubated for 24 hrs by LC-MS analysis
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 349.16, ALogP 3.71, HBA 3, HBD 3, PSA 73.3, QED 0.29
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(Cn4cnc5c(N6CCN(C)CC6)ncnc54)cc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: ZMTJFLSWOWBXNC-GIIRGVGNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells assessed as tail current measured after 8 mins by automated whole-cell Qpatch Clamp assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 735.93, ALogP 4.79, HBA 13, HBD 1, PSA 144.39, QED 0.2
Compound (SMILES): COc1cc(C)cc(CN2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: GOMBSUZXRYNFNP-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.64, ALogP 4.77, HBA 5, HBD 1, PSA 87.15, QED 0.47
Compound (SMILES): CN(C)c1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: PUDADXPJBGTDRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 300.38, ALogP 2.94, HBA 4, HBD 0, PSA 42.31, QED 0.75
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1Cc2cc(CNCCO)ccc2C1=O
InChIKey: UQQGVDFIJULLOI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 7286 nM (pChEMBL 5.139999866485596)
Descriptors: MW 372.47, ALogP 3.9, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): COc1cccc(C2c3c(C(C)(C)C)n[nH]c3C(=O)N2c2ccc(-c3ccon3)cc2)c1
InChIKey: INLMKXWHMSJYJZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.49, ALogP 5.12, HBA 5, HBD 1, PSA 84.25, QED 0.49
Compound (SMILES): CC(=O)N(C)c1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: KRGLTEGRRGTLAH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.54, ALogP 4.18, HBA 6, HBD 0, PSA 62.99, QED 0.47
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: DRDVMPWQNIATID-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 333.23, ALogP 4.23, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(c3nc(-c4ccccc4)c[nH]3)CC1)c(=O)n2C
InChIKey: YJLZGTAAHBSPLP-RUZDIDTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-p-nitroanilide as substrate incubated for 1 hr
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 583.74, ALogP 2.51, HBA 10, HBD 2, PSA 123, QED 0.31
Compound (SMILES): CCCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2
InChIKey: XVQNJTAHVYTMHH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 449.58, ALogP 4.94, HBA 9, HBD 1, PSA 82.68, QED 0.43
Compound (SMILES): COc1ccc(-c2noc(CC(=O)NCCCCCCCCCCCCNC(=O)Cc3onc(-c4ccc(OC)cc4)c3-c3ccc(OC)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: RMRJQGIOQJFQGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 843.03, ALogP 10.28, HBA 10, HBD 2, PSA 147.18, QED 0.05
Compound (SMILES): N#Cc1ccc(N2C(=O)C3CCc4cc(-c5ccc(C(F)(F)F)cc5)ccc4N3C2=S)cc1C(F)(F)F
InChIKey: AWLSBIKKDYZOKD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 531.48, ALogP 6.72, HBA 3, HBD 0, PSA 47.34, QED 0.27
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2cc([N+](=O)[O-])ccc2O1
InChIKey: RGJUMUZTONCAMS-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membranes preincubated for 5 mins followed by [125I]alpha-bungarotoxin addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 264.28, ALogP 1.83, HBA 5, HBD 0, PSA 64.84, QED 0.6
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(F)c(Cl)c3)cc(F)cc2[nH]1
InChIKey: VQGSAWQCLJXBGG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.7, ALogP 4.54, HBA 2, HBD 3, PSA 65.12, QED 0.66
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@@H](Nc3ncnn4ccc(C(C)C)c34)CC2)CC1
InChIKey: FQBRQRVXPUQKLG-HDICACEKSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of recombinant human N-terminal GST-tagged IRAK1 (194 to 712 residues) expressed in baculovirus expression system using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.53, ALogP 2.74, HBA 6, HBD 1, PSA 65.77, QED 0.88
Compound (SMILES): CN(CCc1ccccc1)C(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIKey: GAPCYMWRWDTGOA-BDYUSTAISA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 550.65, ALogP 5.07, HBA 5, HBD 1, PSA 78.68, QED 0.42
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(C(O)c4ccccc4)nc32)[C@@H](F)[C@@H]1O
InChIKey: HHTWCKBIYUDERF-MAIBGOPTSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 601.47, ALogP 2.2, HBA 11, HBD 6, PSA 209.38, QED 0.18
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COc2ccc(-c3cccc(COc4cc5c(c(C)c4C)C(=O)C(C4CCCC4)C5)c3)cc2C(=O)[O-])cc1Cl.[Na+]
InChIKey: ZQGNMNYQRQZAKJ-UHFFFAOYSA-M
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGlu2 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1135.71
Compound (SMILES): CN1C[C@@H](c2ccc(Cl)cc2)[C@@]2(CSc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIKey: NRVTWFYETVGLLP-HFZDXXHNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 22240 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.98, ALogP 5.16, HBA 5, HBD 0, PSA 54.45, QED 0.46
Compound (SMILES): Cc1ccoc1C(=O)Nc1c(F)cc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(F)c1F
InChIKey: IZRULXCQTHRVDR-PHIMTYICSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.34, ALogP 3.71, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): COc1ccc(CN2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIKey: QVWMCFYHWHIIRM-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 494.61, ALogP 4.46, HBA 5, HBD 1, PSA 87.15, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(-c4nc(C(=O)NC5CCC(O)CC5)cs4)c3c2c1
InChIKey: IDTASANPSWVRRB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B using [3H]cAMP as substrate incubated for 5 mins followed by substrate addition and measured after 10 mins by scintillation proximity assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 551.59, ALogP 4.72, HBA 8, HBD 3, PSA 130.76, QED 0.3
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(C(F)(F)F)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XLDPNIWFGJCOTN-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 519.52, ALogP 6.68, HBA 3, HBD 2, PSA 86.29, QED 0.31
Compound (SMILES): COc1ccc(C2=C(/C=N/O)CCC2)cc1
InChIKey: OZXSZULLKDHYDZ-NTEUORMPSA-N
Target: Fibroblast growth factor 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV9
Assay: Inhibition of FGF23 (unknown origin)-mediated activation of FGFR/alpha-Klotho transfected in HEK293T cells cotransfected with ERK luciferase reporter measured after 5 hrs by dual-luciferase reporter assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 217.27, ALogP 3.09, HBA 3, HBD 1, PSA 41.82, QED 0.48
Compound (SMILES): CCC[C@@H]1NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O
InChIKey: OMZKYRSDRNYKAZ-BUFVAJNJSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 1401.59
Compound (SMILES): COc1cc(C(=O)N2CCCC2(C)C)cc2nc(NCc3cccc(Cl)c3)oc12
InChIKey: ALUSALYWAKXDAG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 413.91, ALogP 5.12, HBA 5, HBD 1, PSA 67.6, QED 0.63
Compound (SMILES): O=C(Nc1cnccc1NC(=O)C1CC1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: DLBLWFYPWSQYDL-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: Wnt activity assay: Reporter cell lines were generated by stably transducing cells of cancer cell lines (e.g., colon cancer) with a lentiviral construct that include a Wnt-responsive promoter driving expression of the firefly luciferase gene.Lentiviral constructs were made in which the SP5 promoter, a promoter having eight TCF/LEF binding sites derived from the SP5 promoter, was linked upstream of the firefly luciferase gene. The lentiviral constructs included a hygromycin resistance gene as a selectable marker. The SP5 promoter construct was used to transduce SW480 cells, a colon cancer cell line having a mutated APC gene that generates a truncated APC protein, leading to de-regulated accumulation of β-catenin. A control cell line was generated using another lentiviral construct containing the luciferase gene under the control of the SV40 promoter which does not require β-catenin for activation.Cultured SW480 cells bearing a reporter construct were distributed at approximately 10,000 cells per well into 384 well multiwell plates. Compounds were then added to the wells in half-log dilutions using a three micromolar top concentration. A series of control wells for each cell type received only buffer and compound solvent. Twenty-four hours after the addition of compound, reporter activity for luciferases was assayed, for example, by addition of the BrightGlo luminescence reagent (Promega) and the Victor3 plate reader (Perkin Elmer). Readings were normalized to DMSO only treated cells, and normalized activities were then used for the IC50 calculations.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.59, ALogP 4.61, HBA 6, HBD 3, PSA 115.9, QED 0.34
Compound (SMILES): Oc1ccc2[nH]ccc2c1C(c1ccc(F)cc1)N1CCCCC1
InChIKey: RCWVXLGISCAWFH-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 324.4, ALogP 4.59, HBA 2, HBD 2, PSA 39.26, QED 0.74
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)[C@H]2CN(c3ccc(C4CC4)nc3)CCO2)n1
InChIKey: YFDUEWUWHYXMLI-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.52, ALogP 3.04, HBA 8, HBD 1, PSA 98.06, QED 0.64
Compound (SMILES): Cc1nnc(-c2ccc(Nc3nc4n(n3)CCCN4c3ccc(OC(F)(F)F)cc3)cc2)o1
InChIKey: HTNJIJWOEOLVOX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 457.42, ALogP 4.82, HBA 9, HBD 1, PSA 94.13, QED 0.46
Compound (SMILES): CC(C)OC(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: GNPNOQNDUVOUBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 473.1 nM (pChEMBL 6.329999923706055)
Descriptors: MW 289.34, ALogP 2.88, HBA 6, HBD 1, PSA 81.93, QED 0.94
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc(Br)c1
InChIKey: ZGXKAZRUQQNMKC-AYCKEJKLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC fluorogenic peptide as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 554.87, ALogP 5.06, HBA 4, HBD 2, PSA 91.22, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(C(=O)C3CCC3)nn2-c2ccc(Cl)cc2)cc1
InChIKey: BXMGMDZXJLFQPT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.9, ALogP 3.82, HBA 5, HBD 1, PSA 95.05, QED 0.64
Compound (SMILES): CCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccs6)cncc5[nH]4)c3c2)c1
InChIKey: ATCRPFARXFTGJS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 466.53, ALogP 5.04, HBA 7, HBD 3, PSA 125.13, QED 0.33
Compound (SMILES): CC(C)c1ccccc1NC(=O)N1CCc2c([nH]c3ccccc23)C1
InChIKey: ARYHNXWJPGWMDS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 333.44, ALogP 4.88, HBA 1, HBD 2, PSA 48.13, QED 0.69
Compound (SMILES): CCC(C)n1c(=O)c(N2CCN(C)CC2)nc2cnc(N(C)C3CCCCC3)cc21
InChIKey: OQRZEMUOCWKWPZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgamma (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 412.58, ALogP 3.28, HBA 7, HBD 0, PSA 57.5, QED 0.75
Compound (SMILES): CO[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)=C[C@H](O)[C@@H]1O)C(N)=O
InChIKey: HMPNVTQYZVZWIF-GGHRAOLWSA-N
Target: UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3H5
Assay: Inhibition of human DPAGT1 expressed in HEK293 (Expi293) cells incubated for 2 hrs using UDP-GlcN-Cg-FITC and alpha-dihydroundecap-renyl phosphate by reversed-phase HPLC analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 821.76, ALogP 0.56, HBA 15, HBD 5, PSA 235.36, QED 0.15
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cncs5)ccc4cn3)ccn2)CC1
InChIKey: CLCOXKPSXJXFRP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 430.54, ALogP 3.76, HBA 7, HBD 1, PSA 74.25, QED 0.53
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccs2)n1
InChIKey: ZWAIQBCJCBVWJS-RNIPGJKVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 4042 nM (pChEMBL 5.389999866485596)
Descriptors: MW 491.5, ALogP 3.99, HBA 7, HBD 3, PSA 97.4, QED 0.5
Compound (SMILES): Cc1cccc(Cc2cn(CCCCCC(=O)NO)c3ccc(-c4c(C)noc4C)cc23)c1
InChIKey: RZYYRNCRJHLOOR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 445.56, ALogP 5.88, HBA 5, HBD 2, PSA 80.29, QED 0.19
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
InChIKey: DOAKLVKFURWEDJ-QCMAZARJSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1620.69
Compound (SMILES): O=c1c2ccccc2oc2ccc(OCCCCCCN3CCCCCC3)cc12
InChIKey: DTEPKYSLLWLWRZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.53, ALogP 5.76, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): Cn1cc(-c2cc3c(C(=O)Nc4ccc5c(c4)CNC5)n[nH]c3cc2F)cn1
InChIKey: UUUPLRVZLJSMPG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Kinase Assay: GSK3β: Each compound is dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 11-point dose-response curves from 10 M to 0.0003 M) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 1536-well black-walled round bottom plates (Corning).The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as ratio of coumarin emission/fluorescein emission.Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions.After incubation, diluted Development Buffer is added to the reaction and allowed to further incubate for one hour at room temperature. The plate is read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 376.4, ALogP 2.96, HBA 5, HBD 3, PSA 87.63, QED 0.51
Compound (SMILES): Cc1cc(O[C@H]2CC[C@H](C(C)(C)C)CC2)c(CN2CCC(CC(=O)O)C2)c2ccccc12
InChIKey: ZFOMMHSWTDCOLM-JTKSQVOZSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 437.62, ALogP 6.43, HBA 3, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(C4CCN(C5COC5)CC4)c(C=O)nc32)ncc1C#N
InChIKey: KKMDIRMBOQSJPU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in presence of dofetilide by competition binding assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 520.59, ALogP 2.75, HBA 9, HBD 1, PSA 129.91, QED 0.41
Compound (SMILES): C[C@H](NC(=O)c1cnc2c(=O)[nH]c(N)nc2n1)C(=O)O
InChIKey: GTACAFKSUYFCPW-VKHMYHEASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as substrate preincubated for 3 mins followed by substrate addition and measured for 3 mins by spectrophotometric analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 278.23, ALogP -1.5, HBA 7, HBD 4, PSA 163.95, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIKey: RHDDAZNIYSRFOT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [125I]-RHM-4 from sigma 2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 501.62, ALogP 4.85, HBA 8, HBD 0, PSA 75.69, QED 0.28
Compound (SMILES): O=S1(=O)N(c2ccccc2)C[C@H](O)[C@]12CCN(Cc1ccc(Cl)cc1)C2
InChIKey: KNPZNXSUFBUIGL-RBUKOAKNSA-N
Target: Dedicator of cytokinesis protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7D0
Assay: Inhibition of N-terminal GFP tagged human DOCK5 (1212-1642 residues) expressed in HEK293T cells assessed as reduction in exchange activity incubated for 1 hr by Western blot analysis based Rac-GTP pull-down assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 392.91, ALogP 2.5, HBA 4, HBD 1, PSA 60.85, QED 0.87
Compound (SMILES): Fc1ccc(/C=N\C2CCN(Cc3ccccc3)C2)c(F)c1
InChIKey: QJPWWFHANHHHDO-NHDPSOOVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 300.35, ALogP 3.66, HBA 2, HBD 0, PSA 15.6, QED 0.79
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)c3nc(C)ccc3C2=O)c1)c1cccs1
InChIKey: CSMFISHCWWFZFJ-NRFANRHFSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 436.58, ALogP 4.28, HBA 6, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): Nc1nc(-n2nc(Cc3ccccc3F)c3ccccc32)nc2c1CC(=O)N2
InChIKey: OGULUERTKSTMEQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.38, ALogP 2.62, HBA 6, HBD 2, PSA 98.72, QED 0.57
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIKey: GXQGISNDCSDDNK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 612.69, ALogP 5.4, HBA 7, HBD 4, PSA 158.41, QED 0.17
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3S(=O)(=O)C[C@@H]3CCCC[C@@H]32)cc1
InChIKey: DMIDPYMXHVUIIM-ROUUACIJSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 400.5, ALogP 3.16, HBA 5, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): CNC(=O)C[C@H]1O[C@@](C)(C(=O)OC)n2c3ccccc3c3c4c(c5c6ccccc6n1c5c32)C(=O)NC4
InChIKey: DNXFAQOLPLWSJZ-NGOKVRLYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 496.52, ALogP 3.66, HBA 7, HBD 2, PSA 103.59, QED 0.37
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIKey: ASGAHGHLFFGPBN-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 270.72, ALogP 3.59, HBA 1, HBD 2, PSA 58.88, QED 0.73
Compound (SMILES): CCCCCC[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: BHIFPPFBSVILRO-ZJYXFHITSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human intestinal maltase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.53, ALogP -1.76, HBA 9, HBD 5, PSA 167.58, QED 0.11
Compound (SMILES): Cc1cc(-c2ccc3nc(NC(=O)c4ccccc4)cn3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XFVLTXDWQPOCLQ-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 4.71, HBA 5, HBD 1, PSA 79.6, QED 0.48
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc(Cn3cc(-c4ccccn4)nn3)cc2)no1
InChIKey: PSHVEEPPMUIGFR-FERBBOLQSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingosine as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 415.46, ALogP 2.47, HBA 8, HBD 2, PSA 135.63, QED 0.37
Compound (SMILES): CC/C(=N\Nc1nc(-c2ccc(F)cc2)cs1)c1cccc(Br)c1
InChIKey: SSSQIHOVJSFMCJ-CJLVFECKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins by fluorimetric analysis
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 404.31, ALogP 5.94, HBA 4, HBD 1, PSA 37.28, QED 0.42
Compound (SMILES): CCN(C)C(=O)Oc1cccc(CNCCc2c[nH]c3cc(F)ccc23)c1
InChIKey: QZGAFMLTVWNDEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate peincubated for 5 mins followed by substrate addition by DTNB-reagent based Ellman's method
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 369.44, ALogP 4.09, HBA 3, HBD 2, PSA 57.36, QED 0.62
Compound (SMILES): COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccc(C)cc43)C(c3ccccc3)C2)cc1
InChIKey: QKARHTGLEKKNGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.49, ALogP 4.29, HBA 6, HBD 0, PSA 77.04, QED 0.46
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: QJGRVYXFIYQXHU-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 623.6, ALogP 5.52, HBA 5, HBD 1, PSA 107.88, QED 0.2
Compound (SMILES): C[C@H](C(=O)N[C@@H](CO)c1ccc(OCC2CC3(CC3)C2)cc1)c1ccccc1
InChIKey: RPUKVRBLAQOVJT-JTSKRJEESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 4.21, HBA 3, HBD 2, PSA 58.56, QED 0.72
Compound (SMILES): O=S(=O)(NCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(Cl)cc1
InChIKey: JJJXPTAUOLWZKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 546.05, ALogP 5.56, HBA 6, HBD 4, PSA 120, QED 0.18
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: RHHWLGRDPOFERO-SDBHATRESA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 527.8, ALogP 0.79, HBA 11, HBD 6, PSA 209.38, QED 0.21
Compound (SMILES): O=C(Nc1ccc2nnsc2c1)N(O)c1ccccc1
InChIKey: YJYZCPIQZWSNDF-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRL2
Assay: Binding affinity to recombinant human N-terminal His6-tagged BAZ1A (1446 to 1516 residues) expressed in Escherichia coli BL21 (DE3) cells by MST assay
Measurement: Kd = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 286.32, ALogP 3.12, HBA 5, HBD 2, PSA 78.35, QED 0.56
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(CC3COC3)C(=O)N4)ncnc21
InChIKey: RUZBPFNSWMWABO-VWLOTQADSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 455.52, ALogP 3.52, HBA 8, HBD 1, PSA 107.71, QED 0.49
Compound (SMILES): CC/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1cccc(Br)c1
InChIKey: JQXZTTPZHSBCGQ-OQKWZONESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins by fluorimetric analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 400.35, ALogP 6.11, HBA 4, HBD 1, PSA 37.28, QED 0.41
Compound (SMILES): COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1
InChIKey: LGUXBXKDCLNCEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Displacement of tracer K5 from N-terminal nanoluciferase-tagged RIOK2 (unknown origin) expressed in HEK293 cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 292.34, ALogP 3.42, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)o2)cc1
InChIKey: KNPKOGCKGDVQRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 669.4 nM (pChEMBL 6.170000076293945)
Descriptors: MW 420.43, ALogP 2.27, HBA 9, HBD 1, PSA 159.29, QED 0.26
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc(-c2ccc(CN3CCOCC3)cc2)c[nH]1)c1ccc([N+](=O)[O-])cc1
InChIKey: OEWIUKZNWRWPFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 1178 nM (pChEMBL 5.929999828338623)
Descriptors: MW 473.49, ALogP 3.46, HBA 7, HBD 3, PSA 142.07, QED 0.28
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1ccccn1
InChIKey: DMRMAAFXWJCCEI-ZRDIBKRKSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.47, ALogP 3.18, HBA 4, HBD 2, PSA 88.16, QED 0.85
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2cccc(F)c2F)CC1
InChIKey: VBUNLCJLNKVYEZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 397.47, ALogP 4.09, HBA 3, HBD 2, PSA 40.29, QED 0.7