lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C[C@]1(O)CC[C@@H](Cc2ccc(C(F)(F)F)cc2)CC1)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: RQMAAMSDSNNTIT-FVUUGDKNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 448.44, ALogP 4.63, HBA 4, HBD 3, PSA 95.33, QED 0.53
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1cccnc1
InChIKey: PUKHKWFFVDCMQS-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 347.44, ALogP 4.08, HBA 4, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(COCCN(C)C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: RJTYTRDTYIOSFA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3 binding to recombinant MBP-fused MCL1 (172 to 318 residues) (unknown origin) by TR-FRET assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 553.1, ALogP 5.94, HBA 6, HBD 2, PSA 92.61, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1ccc2ccccc2c1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: FFNLOFCIWKDQQZ-JWILAOJCSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Binding affinity to human N-terminal biotinylated SIRT5 by surface plasmon resonance spectroscopy
Measurement: Kd = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1650
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: APJBLCRPWYDFJU-OWKUVMJRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1029.3
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C)(C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: YWASUMWEPOIGBZ-VYEDCTOBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]peptide YY from human Y2 receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1782.13
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc32)c1
InChIKey: KHOYQSYTAMJNTQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged human EGFR L858R/T790M double mutant (696 to 1022 residues) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 484.56, ALogP 3.42, HBA 9, HBD 2, PSA 109.97, QED 0.4
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1ncccc1F)c1cccc(-c2ncccc2C(F)(F)F)c1
InChIKey: HNAWVZOYAZNTDV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress automated electrophysiology method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 505.39, ALogP 7.24, HBA 3, HBD 1, PSA 54.88, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccn1)n2CCN1CCOCC1
InChIKey: MXTHEFKKFAIKMZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 431.54, ALogP 3.82, HBA 7, HBD 0, PSA 69.21, QED 0.44
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(Cc2ccc(C(=O)O)o2)C3=O)cc(C)c1Cl
InChIKey: NAIKFCWOPDUKKS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 663.6, ALogP 7.93, HBA 7, HBD 1, PSA 102.73, QED 0.16
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H]1Cc1cscn1
InChIKey: OUJISXAHLSHELI-OTATWJLXSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 911.14, ALogP 4.34, HBA 9, HBD 3, PSA 174.01, QED 0.15
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: BLHZHZPWSGDTMV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 444.37, ALogP 5.51, HBA 4, HBD 3, PSA 113.37, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc(C(C)(C)C)c3)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIKey: HVUWDEGQYVEWDO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO Kynurenine Assay: Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clear bottom tissue culture plate (Matrix Technologies LLC) 125 nL of certain concentration of compound was then added to each well using ECHO liquid handling systems. The cells were incubated for 20 hours in 37° C. incubator with 5% CO2.The compound treatments were stopped by adding Trichloroacetic Acid (Sigma-Aldrich) to a final concentration at 0.2%. The cell plate was further incubated at 50° C. for 30 minute. The equal volume supernatant (20 uL) and 0.2% (w/v) Ehrlich reagent (4-dimethylaminobenzaldehyde, Sigma-Aldrich) in glacial acetic acid were mixed in a new clear bottom 384-well plate. This plate was then incubated at room temperature for 30 minute. The absorbance at 490 nm was measured on Envision plate reader.Compound IC50 values were calculated using the counts of 500 nM of a reference standard treatment as one hundred percent inhibition, and counts of no compound but DMSO treatment as zero percent inhibition.
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 524.62, ALogP 8.1, HBA 4, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCN(C)CC3)n2)n[nH]1
InChIKey: JSKOFTDOVDUJQY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 507.67, ALogP 4.07, HBA 9, HBD 3, PSA 114.96, QED 0.44
Compound (SMILES): COc1cc2c(cc1O)C[N+](C)(C)CC2.[I-]
InChIKey: XTWKDSQNKGNFKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 208.28, ALogP 1.53, HBA 2, HBD 1, PSA 29.46, QED 0.71
Compound (SMILES): CCCCOc1cccc(OC2CN(c3nc4ccc(C(C)NC(C)=O)cc4o3)C2)c1
InChIKey: YRZHAKYSYKYBAU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.51, ALogP 4.47, HBA 6, HBD 1, PSA 76.83, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(=O)ccc3ccc4ccc(-c5cnn(C)c5)cc4c32)cc1NC(=O)/C=C/CN(C)C
InChIKey: JNHXDBIEQOIKLK-AATRIKPKSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of GST-tagged human DDR2 cytoplasmic domain (427 to 855 residues) expressed in baculovirus expression system by LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.6, ALogP 4.91, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: SADJLFLGZBYVDQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 446.43, ALogP 2.97, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cccnc3)cc12
InChIKey: YFNXOOXGDJLYNX-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.5, ALogP 5.14, HBA 5, HBD 3, PSA 86.72, QED 0.35
Compound (SMILES): COc1cc(CN2CCc3cc(OS(N)(=O)=O)ccc3C2)cc(OC)c1OC
InChIKey: FADBCEQHRUPPSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 408.48, ALogP 1.85, HBA 7, HBD 1, PSA 100.32, QED 0.75
Compound (SMILES): C[C@H]1[C@H](c2ccc(F)cc2)OC(=O)N1c1cc(C#N)cc(C#N)c1
InChIKey: NJAIJURIMBUHLD-APPDUMDISA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 321.31, ALogP 3.66, HBA 4, HBD 0, PSA 77.12, QED 0.85
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](O)c3cccc(C)c32)cc1
InChIKey: GIPUQWJSEMKBFV-HSZRJFAPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I] phenylacetyl-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro-Arg-Tyr-NH2 from human recombinant vasopressin V1a receptor expressed in HEK293 after 2 hrs by liquid scintillation counting method
Measurement: Ki = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 414.51, ALogP 5.03, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): COc1cc2nc(N(C)CC(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: DTBKCXDRYUDIPI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 387.53, ALogP 3.25, HBA 7, HBD 1, PSA 62.75, QED 0.78
Compound (SMILES): FC(F)(F)c1c(-c2ccc(NC3CCOCC3)c(Cl)c2)ccn2c(CC3CC3)nnc12
InChIKey: XQCCADHVKCTQDD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 450.89, ALogP 5.61, HBA 5, HBD 1, PSA 51.45, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2cccc(F)c2)CO1
InChIKey: WDCXFCOVWKKBNE-RISCZKNCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human GST-tagged MR ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 343.36, ALogP 2.52, HBA 5, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): c1ccc(CSc2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)cc1
InChIKey: HCTOJBBRKLPPTD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.49, ALogP 4.77, HBA 5, HBD 2, PSA 66.49, QED 0.46
Compound (SMILES): C#CCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: NKQRLCDALRZSDY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 362.43, ALogP 2.82, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc2nc(SSc3nc4ccc([N+](=O)[O-])cc4s3)sc2c1
InChIKey: MFCGAIPEIISLHT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 422.49, ALogP 5.52, HBA 10, HBD 0, PSA 112.06, QED 0.23
Compound (SMILES): c1nc(N[C@H]2CC[C@H](N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1
InChIKey: DJVYXMINSBMUHH-QAQDUYKDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.51, ALogP 2.91, HBA 6, HBD 2, PSA 75.3, QED 0.84
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3ncnc4sccc34)CC1)CCCC2O
InChIKey: BVMHGNCIMARWAI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 426.55, ALogP 1.75, HBA 9, HBD 1, PSA 87.38, QED 0.68
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@H]2C)CN1
InChIKey: XIQKDUKFFKQZAO-DNRQZRRGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 509.67, ALogP 2.82, HBA 6, HBD 1, PSA 60.94, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](C)COc1cnc(-c2ccc(Oc3cccc(OCC4CC4)c3)cn2)o1
InChIKey: DKJYOUKNZYTRBM-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 423.47, ALogP 4.22, HBA 7, HBD 1, PSA 95.71, QED 0.52
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@H]4CO)cc3)cc2n1C[C@@H]1CCCO1
InChIKey: WQSNRUPTXRLHMZ-GOTSBHOMSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.54, ALogP 4.15, HBA 5, HBD 1, PSA 50.52, QED 0.67
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccccc2)c(-c2[nH]c(C)c3c(=O)[nH]ncc23)c1
InChIKey: YYFWVXHZOKCWDD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 424.48, ALogP 3.78, HBA 5, HBD 3, PSA 116.94, QED 0.44
Compound (SMILES): CCN1CC(CNC(C)=O)Cc2ccccc21
InChIKey: TVPLTLRWEPHDMW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 232.33, ALogP 1.82, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)c2)c2ccccc2n1-c1ccccc1
InChIKey: HKVXFVNQSZBSCM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.45, ALogP 5.79, HBA 3, HBD 1, PSA 42.23, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3ccccc3)CC[C@@H]12
InChIKey: CXCHAQSCCCXEAH-QKONGSNMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5alpha-reductase type2 expressed in baculovirus expression system using [7-3H]T as substrate pretreated for 18 hrs followed by substrate addition by reverse-phase HPLC method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 394.56, ALogP 4.76, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): COC(=O)N1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1
InChIKey: DBYZYINLMCHTES-NOZRDPDXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 454.59, ALogP 3.55, HBA 5, HBD 0, PSA 39.26, QED 0.69
Compound (SMILES): C[C@H](CCC(=O)NCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PQOIJAGLLIMUJR-RMXYKXGFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 447.66, ALogP 5.01, HBA 3, HBD 3, PSA 86.63, QED 0.51
Compound (SMILES): O=C(O)COn1c(=O)[nH]c2cc(Cl)c([N+](=O)[O-])cc2c1=O
InChIKey: ACNNHFGAYJDNJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 315.62, ALogP -0.24, HBA 7, HBD 2, PSA 144.53, QED 0.58
Compound (SMILES): CCc1nc2ccc(C3CCN(CC(=O)N(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: PUCCJLCVNUSFNE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat plasma assessed as reduction in plasma lysophosphatidic acid 18:2 levels after 2 hrs by LC-MS/MS method
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 520.68, ALogP 5.19, HBA 7, HBD 0, PSA 56.98, QED 0.34
Compound (SMILES): CC(=O)Oc1ccc(/C(=C(\CC(C)CO)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1
InChIKey: YXZWFFNGLDURRL-QVIHXGFCSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused mouse ERRgamma ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 473.61, ALogP 5.53, HBA 5, HBD 1, PSA 59, QED 0.23
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C
InChIKey: ZDXIDBRGTYDHBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 471.44, ALogP 2.84, HBA 7, HBD 1, PSA 120.62, QED 0.61
Compound (SMILES): COc1ccc(F)c(CC[N+](C)(C)C)c1.O=C[O-]
InChIKey: XPRNCYYNZSNAKJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 212.29, ALogP 2.08, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): Fc1cccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)c1
InChIKey: CKBOIXJYIGDKSL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 388.45, ALogP 4.95, HBA 5, HBD 1, PSA 51.97, QED 0.54
Compound (SMILES): COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIKey: QJLRUAVQNXTCMO-RDJZCZTQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.93, ALogP 2.24, HBA 9, HBD 2, PSA 113.35, QED 0.59
Compound (SMILES): c1c2c(cc3c1OCO3)[C@H]1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): O=C(CC[C@@H](NC(=O)c1ccccc1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: APDPXKPLRPNYCX-HSZRJFAPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 451.57, ALogP 3.07, HBA 4, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: UOLICGDBHYFWJG-AUVYRDFASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mins prior to addition of Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate measured every 2 mins for 3 hrs in presence of 0.1% BSA by fluorescence analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 2168.69
Compound (SMILES): Cc1nc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)sc1F
InChIKey: NRDVNSLOKZCIOU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.98, ALogP 4.22, HBA 6, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cn1
InChIKey: OCAHUHKGYSDXIS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in rat adipocytes assessed as reduction in lipolysis by measuring glycerol concentration incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.13
Compound (SMILES): COCCCNCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F
InChIKey: GRUDLDUJVATURL-INIZCTEOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.44, ALogP 2.76, HBA 5, HBD 2, PSA 59.64, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XIRJMDJZAGRCLB-XZZRFHDESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 916.09, ALogP -4.5, HBA 14, HBD 11, PSA 373.51, QED 0.07
Compound (SMILES): COc1ccc(OCC2c3ccc(N4CCOCC4)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: JRFOQXXFYASPEX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 537.45, ALogP 5.11, HBA 5, HBD 0, PSA 51.24, QED 0.44
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@H]1C(N)=O
InChIKey: NVXBSVRJYKSJFK-LPNRQUNZSA-N
Target: Opioid receptor homologue (SINGLE PROTEIN), Danio rerio
UniProt: A3QJX7
Assay: Displacement of [3H]DPN from zebrafish delta 1a opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 608.6 nM (pChEMBL 6.21999979019165)
Descriptors: MW 790.89, ALogP -3.39, HBA 14, HBD 10, PSA 296.33, QED 0.07
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: NHYVGDCZYBIGJH-IHZBLBIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 850.78, ALogP 2.47, HBA 7, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCC(=NOCc3ccccc3)CC2)cc1F
InChIKey: KLPYGTAZYKQPSL-VEILYXNESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 523.06, ALogP 5.91, HBA 7, HBD 2, PSA 92.68, QED 0.34
Compound (SMILES): CCN(CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1OC
InChIKey: PZUUOWOXTDNPIF-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 kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 449.57, ALogP 5.42, HBA 6, HBD 1, PSA 59, QED 0.27
Compound (SMILES): CSc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: JTQKQCSSEXNVMV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.47, ALogP 4.64, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc2N1
InChIKey: GMKWDFMANHJRNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.57, ALogP 2.98, HBA 7, HBD 3, PSA 103.37, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(N)CC2)c2ccc(C#N)cc2)cc1
InChIKey: RDVCLCXMEGKXDK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 412.52, ALogP 2.01, HBA 5, HBD 1, PSA 107.5, QED 0.81
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12
InChIKey: ASZPIOTWYSADLY-VXNXHJTFSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 >= 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 614.82, ALogP 5.07, HBA 11, HBD 2, PSA 124.81, QED 0.22
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CCO)n1-c1ccc(Cl)cc1C(F)(F)F
InChIKey: GUKPXCNCKVJPOE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (671 to 984 residues) expressed in African Green Monkey CV-1 cells assessed as inhibition of aldosterone-induced transactivation activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 500.93, ALogP 4.65, HBA 5, HBD 2, PSA 88.4, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCCCN4CCOCC4)nc32)cc1
InChIKey: FRJDZSFZHJQXRU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 in HUVEC assessed as reduction in FGF2-induced ERK phosphorylation preincubated for 60 mins followed by FGF2 stimulation for 10 mins by AlphaScreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 633.15, ALogP 4.63, HBA 10, HBD 2, PSA 119.84, QED 0.16
Compound (SMILES): CN1CCN(c2ccc(O)c3c2OCCO3)CC1
InChIKey: ZYPHLHODRPNBKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 250.3, ALogP 0.92, HBA 5, HBD 1, PSA 45.17, QED 0.8
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cnc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O
InChIKey: KFCQYSLOQCIYFQ-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 486.59, ALogP 1.88, HBA 9, HBD 1, PSA 112.93, QED 0.63
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCOCC2)cc1F
InChIKey: WPCMGHHEOJLHRM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.93, ALogP 3.97, HBA 6, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(S(=O)(=O)N(CCCO)CCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.O=C([O-])C(F)(F)F
InChIKey: NUCJIJLJNSGZLZ-UHFFFAOYSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 20750 nM (pChEMBL 4.679999828338623)
Descriptors: MW 739.93, ALogP 6.36, HBA 9, HBD 1, PSA 93.89, QED 0.09
Compound (SMILES): COc1ccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c(C)c1
InChIKey: UZKILEXRQHQUEW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC1 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 117.28 nM (pChEMBL 6.929999828338623)
Descriptors: MW 457.56, ALogP 4.54, HBA 8, HBD 4, PSA 125.47, QED 0.19
Compound (SMILES): CCn1nc(-c2cncc3ccccc23)cc1-c1cccnn1
InChIKey: RKUHSSOCENTAPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 3.58, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): CNc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: GIJJXBWHJXYRLM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.36, ALogP 3.33, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: HFJSZFWORLLTCG-AXVFINCXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at EYFP-fused human MC3R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 633.1 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1045.24
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: KDTMDJNMLUBYLF-WHFCCOPXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]peptide YY from human Y2 receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1808.17
Compound (SMILES): CN(C(=O)/C=C/c1ccncc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MEAFDYHFOYIDML-AKEUOIELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-dhfr(-) cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 503.6, ALogP 2.38, HBA 7, HBD 3, PSA 106.36, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: XDODCAWEKUDZLV-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 = 22390 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.55, ALogP 3.65, HBA 6, HBD 2, PSA 108.3, QED 0.27
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(C(F)(F)F)cc3)sc3cc(O)ccc23)cc1
InChIKey: VLWKJMJGMQBKLS-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Degradation (MCF7 Cells): Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco, catalog number 11330) supplemented with 10% charcoal-stripped serum (Gemini Bio-Products, catalog number 100-119), and incubate them at 37° C., 5% CO2 for 24-36 hours. Next day, make 10× solution of ligands in DMSO and add the solution to the cells to achieve a final concentration of 10 uM. A DMSO control is required for relative calculations, and fulvestrant is used as a positive control for ER degradation. The cells are subjected to the in-cell Western assay after incubating cells with ligand for 18-24 hours.Media is removed from the plates by decanting, and cells are immediately fixed with 100 μl of 3.7% formaldehyde in PBS using a multi-channel pipettor. Add formaldehyde to the sides of the wells to avoid cell disruption. Plates are incubated at room temperature for 20 minutes without shaking. The fix solution is then removed and cells are permeabilized with 100 μL/well of 0.1% Triton X-100 in PBS. The lysate is then blocked by adding 50 uL/well of blocking solution (3% goat serum, 1% BSA, 0.1% cold fish skin gelatin and 0.1% Triton X-100 in PBS, pH 7.4) and allowed to shake at room temperature for 2 hr, or alternatively, at 4° C. overnight.After blocking, 40 μL/well of the primary antibody against ERα (HC-20) (Santa cruz, catalog number 543) diluted at 1:3000 in blocking buffer diluted 1:3 with PBS is added to each well, except the negative control wells (which are used for background subtraction) and the plate is sealed and incubated overnight at 4° C. Next day, the primary antibody solution is removed and the wells are washed three times with 0.1% TWEEN in PBS, with each wash lasting 5 minutes. 40 μL/well of secondary antibody (Biotium CF770 goat anti-rabbit 1:2000, catalog number 20078) and DRAQ5 (DNA stain, 5 mM, Thermo Scientific, catalog number 62251) diluted at 1:10000 in blocking buffer diluted 1:3 with PBS is then added to all the well, including the negative control wells, and the plate is allowed to incubate on shaker at room temperature for 2 hr. The secondary antibody solution is then removed and the plates are washed three times as described above. The plate is then washed one final time with PBS alone to minimize auto-fluorescence. The plate is then cleaned and read on LiCor Odyssey imager.For % response calculations, first divide integrated intensities for 700 channel (ER) by integrated intensities for 800 channel (DNA normalization); 700 (ER)/800 (DNA). This will be referred to as the normalized value. Then subtract average of negative control wells (no primary antibody) from all normalized values. This corresponds to negative subtraction. % response=(Valueunknown/ValueDMSO control)*100.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 456.44, ALogP 7.18, HBA 4, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2F)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: YQFUXKIFZRBFFT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [5,6-3H]-nicotinic acid from recombinant human HCA2 receptor expressed in Flp-IN HEK cell membranes after 2 hrs by microbeta counting method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 383.42, ALogP 4.16, HBA 3, HBD 3, PSA 86.63, QED 0.7
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(C)c1-c1ccc(F)cc1
InChIKey: XQTSSIROHCFDDH-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 495.6, ALogP 4.67, HBA 6, HBD 1, PSA 74.6, QED 0.63
Compound (SMILES): CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@H]1CC[C@H](O)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIKey: XYVIMIHFMVWPSL-HRXTXRLQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 588.55, ALogP 5.84, HBA 4, HBD 4, PSA 90.46, QED 0.36
Compound (SMILES): CCOc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: SHMHGBZUFQHAIL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 347.38, ALogP 2.53, HBA 7, HBD 1, PSA 87.44, QED 0.61
Compound (SMILES): COc1ccc2cccnc2c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIKey: JEIWXIPRKPROPH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by membrane-competitive-binding assay
Measurement: Ki < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 430.58, ALogP 5.08, HBA 6, HBD 0, PSA 41.49, QED 0.44
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3ccccc3Cl)CC2)c2ccc(F)cc2)cc1
InChIKey: XMVSHQFUFFWCTO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 442.94, ALogP 5.55, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): COc1ccccc1NC(=S)NCCN(C)C
InChIKey: WGGARZSAXKSVFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant full length Anopheles gambiae AChE1 G122S mutant expressed in baculovirus-infected Sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 253.37, ALogP 1.54, HBA 3, HBD 2, PSA 36.53, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIKey: SQGRDKSRFFUBBU-SFHVURJKSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in HBV infected in human HepDES19 cells assessed as inhibition of viral replication incubated for 3 days by strand preferential qPCR analysis
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 509.4, ALogP 3.29, HBA 8, HBD 1, PSA 76.05, QED 0.6
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1ccccc1C#N.Cl
InChIKey: SEQKWVFOCJDPPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 310.37, ALogP 3.6, HBA 3, HBD 1, PSA 45.05, QED 0.89
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3cccc(Cl)c3)cc2NC1=O
InChIKey: YAWQZFGLKASOPO-HSZRJFAPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 595.05, ALogP 4.36, HBA 8, HBD 3, PSA 135.3, QED 0.28
Compound (SMILES): CCC(=O)NC1Cc2ccccc2N(c2ccccc2)C1
InChIKey: NALLTBMZGLIISQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 280.37, ALogP 3.28, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Fc1ccc(F)c(-c2cc(Nc3ccnc4cn[nH]c34)ccn2)c1
InChIKey: DUNSTQZKFKHIIG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 323.31, ALogP 4.04, HBA 4, HBD 2, PSA 66.49, QED 0.6