lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCONC(=O)c1ccc2ccccc2c1)NO
InChIKey: YDGNQLWJPVIXKO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal GST-fusion tagged HDAC2 expressed in baculovirus infected insect cells using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins by fluorimetry
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 316.36, ALogP 2.57, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): CC(C)CNC(=O)CCC(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIKey: CABFTBSOCQHMAH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 18915.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 334.5, ALogP 3.4, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Cc1cc(COCCn2c([N+](=O)[O-])cnc2C)ccc1[N+](=O)[O-]
InChIKey: JGPSWDDCAYLGSC-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 < 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 320.31, ALogP 2.53, HBA 7, HBD 0, PSA 113.33, QED 0.44
Compound (SMILES): Cc1nc2oc(-c3ccccc3)nn2c(=O)c1CCN1CCCCC1
InChIKey: DHQWPYUKGRNMBA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 338.41, ALogP 2.69, HBA 6, HBD 0, PSA 63.64, QED 0.73
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCC(=O)COc3cccc2c3)cc1OC
InChIKey: DOJMFMVTYZITGI-KLBQNTFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 757.92, ALogP 7.8, HBA 10, HBD 0, PSA 119.06, QED 0.21
Compound (SMILES): COc1ccc(N2/C(=N/c3ccc(I)cc3)CC2c2ccc(Cl)cc2)cc1
InChIKey: KGQXDUXOLVQJMK-YYDJUVGSSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 488.76, ALogP 6.63, HBA 2, HBD 0, PSA 24.83, QED 0.38
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)c(Br)c1)c1ccc(O)cc1
InChIKey: RDXPNGZNMGCUFM-WOJGMQOQSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.21, ALogP 3.62, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): CN1N=C(c2ccccc2)C(Cc2ccccc2)C1=O
InChIKey: NFBVIFRULDLDDW-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 264.33, ALogP 2.72, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): CCC(Cc1cn(C/C=C(\C)CCC=C(C)C)nn1)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: SUBVZNRGWUCDKV-GPZOHOMCSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP and [14C] IPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 421.37, ALogP 2.98, HBA 5, HBD 4, PSA 145.77, QED 0.33
Compound (SMILES): CN(C)c1nc(Cl)cc(-c2cnn3ncccc23)n1
InChIKey: IXZVQPFXGAULHE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 274.72, ALogP 1.91, HBA 6, HBD 0, PSA 59.21, QED 0.67
Compound (SMILES): CCn1cc(O)c(=O)cc1/C=C/c1ccc(OCCCN2CCCC2)cc1
InChIKey: UFAXHVQJCKBSLE-RMKNXTFCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor by TR-FRET assay
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 368.48, ALogP 3.61, HBA 5, HBD 1, PSA 54.7, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cc(Cl)cc(Cl)c2)[C@@H]1C
InChIKey: UJLRDKGXJLDOEE-YRVHBCJASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 621.52, ALogP 7.28, HBA 7, HBD 1, PSA 105.09, QED 0.22
Compound (SMILES): Cn1c(Cl)cnc1CNc1ccc2[nH]ncc2c1
InChIKey: WWHNVQFVMYMSIV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 261.72, ALogP 2.56, HBA 4, HBD 2, PSA 58.53, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(C)cc3)CC2)ccc1O
InChIKey: IQMBEXLYUZMZHT-CSKARUKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 14750 nM (pChEMBL 4.829999923706055)
Descriptors: MW 366.46, ALogP 3.07, HBA 4, HBD 1, PSA 53.01, QED 0.83
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(CN(C)C)c(O)cc(C)c2O1)CC/C=C(\C)C(=O)O
InChIKey: MWDRBQWIGBBVMF-DZUMYVLOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 483.69, ALogP 7.11, HBA 4, HBD 2, PSA 70, QED 0.24
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)cn1
InChIKey: OLUUKHAHFFWDFW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 432.53, ALogP 3.56, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): COc1ccc(/C=C/c2coc3ccc(OC)cc3c2=O)cc1
InChIKey: OGKLCZUIFCMTJX-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 308.33, ALogP 3.98, HBA 4, HBD 0, PSA 48.67, QED 0.73
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)NC2C3CC4CC2CC(O)(C4)C3)cc1
InChIKey: UJGILMICPMBVAY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 248.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.51, ALogP 3.13, HBA 3, HBD 4, PSA 90.46, QED 0.63
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3cccc(C(F)(F)F)c3)ncnc12
InChIKey: YFBSBJBNKSZCLY-QGZVFWFLSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 415.42, ALogP 3.61, HBA 5, HBD 2, PSA 84.14, QED 0.64
Compound (SMILES): COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccccc4)[C@@]2(C)C3)cc1
InChIKey: RXSPTUZQAHSAAS-QKDODKLFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.55, ALogP 5.53, HBA 4, HBD 1, PSA 47.28, QED 0.61
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2F)cc1F
InChIKey: OEDUWACNIWKZMU-BEFAXECRSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 563.5, ALogP 5.24, HBA 5, HBD 1, PSA 71.53, QED 0.31
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5cccc(F)c5)cc4)[nH]c23)CC1
InChIKey: DMOQEZVGMLQMQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 471.49, ALogP 3.7, HBA 5, HBD 2, PSA 105.72, QED 0.43
Compound (SMILES): CC(C)(O)c1cccc(-n2cc(F)c3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)n1
InChIKey: QKKHRJGAYBKACP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 447.52, ALogP 3.34, HBA 8, HBD 3, PSA 91.13, QED 0.43
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ORHNRASLJVKVAU-WBVZDLBWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 831.08, ALogP 1.52, HBA 11, HBD 8, PSA 234.35, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(NC(=O)CCCCCCC(=O)NO)no2)cc1
InChIKey: HACPSCZAVPAEID-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 446.5, ALogP 4.47, HBA 7, HBD 4, PSA 142.79, QED 0.24
Compound (SMILES): CNC(=O)c1ccc2c(c1)CC1(C2)NC(=S)N(c2cnc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: HIYUFTVAWMTBHU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 445.43, ALogP 2.09, HBA 5, HBD 2, PSA 98.12, QED 0.69
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)c(C#N)c3)CC2)c[nH]c1C(=O)NC(C)c1nc[nH]n1
InChIKey: QOYSJYDAYLKBNM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.42, ALogP 3.9, HBA 4, HBD 3, PSA 110.25, QED 0.57
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3cccc(F)c3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccccc23)c1[N+](=O)[O-]
InChIKey: OUDXLVMBBJQOCI-NNNWTRQLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 476.39, ALogP 4.28, HBA 6, HBD 2, PSA 110.3, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(O)c3c2)cnc1Cl)c1ccccc1
InChIKey: PGDNJXVAJBZCSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 833.09 nM (pChEMBL 6.079999923706055)
Descriptors: MW 412.86, ALogP 3.85, HBA 6, HBD 2, PSA 105.07, QED 0.49
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@H]12
InChIKey: VLFUANNVMXKBPF-BOPADEEMSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of PRL-3 (unknown origin) using DiFMUP as substrate incubated for 5 mins
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 440.71, ALogP 7.2, HBA 2, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(N(c2cc(NC3CCN(S(C)(=O)=O)CC3)ncn2)C(F)(F)F)CC1
InChIKey: CFZZZDOEMJABTD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element-luciferase reporter gene incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 522.59, ALogP 3.04, HBA 8, HBD 1, PSA 107.97, QED 0.59
Compound (SMILES): Clc1cc(Cl)c2[nH]cc(-c3ccc4ccccc4n3)c2c1
InChIKey: DMIQQXOWMVRGNW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.19, ALogP 5.69, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): Nc1nc(Cl)cc(N(Cc2cccs2)C2CC2)n1
InChIKey: PDWZXKSZLRVSEH-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 280.78, ALogP 2.94, HBA 5, HBD 1, PSA 55.04, QED 0.88
Compound (SMILES): O=Cc1sccc1-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1
InChIKey: HXPWCCNRFKJIGR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 1745 nM (pChEMBL 5.760000228881836)
Descriptors: MW 375.88, ALogP 3.38, HBA 5, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3ccc(-c4ccccc4)cc13)N(C=O)CC2
InChIKey: SADCTRDNVJFRSP-VWLOTQADSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.52, ALogP 5.15, HBA 3, HBD 1, PSA 54.56, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc(O)cc3)cc2-c2cccs2)cc1
InChIKey: ZAMBBTLODSRFIK-QRVIBDJDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8470.5 nM (pChEMBL 5.070000171661377)
Descriptors: MW 467.53, ALogP 2.72, HBA 8, HBD 3, PSA 139.67, QED 0.3
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2ccccc2F)C3)CC1
InChIKey: KMEDYPRTASCMGF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at europium-labeled human RORgammat LBD assessed as induction of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 460.58, ALogP 2.23, HBA 4, HBD 0, PSA 64.17, QED 0.69
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CCC(OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: AWOSHOXWJZWZLO-ARDQTEPTSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 580.68, ALogP 1.63, HBA 7, HBD 3, PSA 138.6, QED 0.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: UULVZEKDGLNMRS-GENUFQOQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1627.92
Compound (SMILES): CC(C)CCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: UTHJXZKDQJHCNA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 327.38, ALogP 4.06, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNc1ccccc1
InChIKey: CPKMEWKRROFVKM-RAAIGAAGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 617.81, ALogP 2.5, HBA 8, HBD 7, PSA 182.88, QED 0.13
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)NC(C)(C)C)c1
InChIKey: XFMJNFJUBNDIMV-OAQYLSRUSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 468.5, ALogP 4.12, HBA 5, HBD 4, PSA 117.34, QED 0.45
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
InChIKey: SHDGEOLPEYTGCG-FQEVSTJZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 5.41 nM (pChEMBL 8.270000457763672)
Descriptors: MW 378.86, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: RTEBWZXMDRRLAA-KQSSQTBHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 37.09 nM (pChEMBL 7.429999828338623)
Descriptors: MW 3027.37
Compound (SMILES): CN(C)CCNC(=O)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: YTVLLFLSNSYIOZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 468.52, ALogP 4.68, HBA 4, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)c1cccc(I)c1)c1ccc(N)cc1
InChIKey: JMYMNMDIVSOOGQ-VCHYOVAHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 379.2, ALogP 3.03, HBA 3, HBD 2, PSA 67.48, QED 0.37
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc(C)cc4)CO3)c2c1
InChIKey: CZTMTIJJNWLREO-CZXDPOHTSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.49, ALogP 3.65, HBA 6, HBD 2, PSA 72.84, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3ccsc23)cc1)N[C@@H]1CCCC[C@@H]1O
InChIKey: YUAOBWZTWRHXMJ-WBVHZDCISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA (441 to 796 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 41230 nM (pChEMBL 4.380000114440918)
Descriptors: MW 382.49, ALogP 3.4, HBA 6, HBD 3, PSA 87.14, QED 0.63
Compound (SMILES): COc1ccc2[nH]c(C)c(C[C@H]3c4cc(OC)c(OC)cc4CCN3C=O)c2c1
InChIKey: RMXLXZMCNOHGTP-NRFANRHFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 394.47, ALogP 3.8, HBA 4, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1cccc(Cl)c1Cl
InChIKey: TYIJVRPVKSCKTH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 476.71, ALogP 6.27, HBA 3, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSC(=N2)c2cc(ccn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: QNLXMTFLJWNPDK-RNGXFJMISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 716.86, ALogP -0.37, HBA 10, HBD 7, PSA 251.14, QED 0.18
Compound (SMILES): CCCCSc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: JVURFZPTAVTFHF-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 385.44, ALogP 4.35, HBA 6, HBD 3, PSA 99.77, QED 0.33
Compound (SMILES): CCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CCCc1ccccc1)B(O)O
InChIKey: KSQVGVMZECCPAT-AEFFLSMTSA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 398.27
Compound (SMILES): Cn1nc(CNc2ccc3sncc3c2)cc1C(F)(F)F
InChIKey: IOHFGYCBXWUVER-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 312.32, ALogP 3.66, HBA 5, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(N)nc(Nc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: YMLJVMWHCHKGJX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 377.33, ALogP 3.77, HBA 7, HBD 2, PSA 95.18, QED 0.7
Compound (SMILES): Cc1cc(/C=C2\Oc3cc(OCC(C)C)ccc3C2=O)cc(C)c1OCC(=O)O
InChIKey: DMYMKTPYFGFERF-UKWGHVSLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human HepG2 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.44, ALogP 4.42, HBA 5, HBD 1, PSA 82.06, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2ccc3c(C(=O)NC4CCNCC4)coc3c2)cc1
InChIKey: OAKQECOXIZRWOB-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.4, ALogP 3.45, HBA 4, HBD 2, PSA 78.06, QED 0.76
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1OC
InChIKey: LLQORKQXLLCXHC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 474.61, ALogP 6.15, HBA 7, HBD 1, PSA 73.82, QED 0.33
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(N)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JLPJPSBLYDTCBY-BNZUBNTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 577.77, ALogP 6.28, HBA 6, HBD 2, PSA 68.98, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3C(=O)c4ccccc4S3(=O)=O)cc2)CC1
InChIKey: SZOQFKJMAIDYBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 477.59, ALogP 3.36, HBA 6, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(C#N)cc1)CC2
InChIKey: IGMYCJFCNUVBNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 427.5, ALogP 3.76, HBA 5, HBD 2, PSA 85.59, QED 0.63
Compound (SMILES): COc1c(C)cc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc1C
InChIKey: YYZRCAGJCUZKIA-IZZDOVSWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 309.41, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc(NCc2cccc(B(O)O)c2)c2ccccc2n1
InChIKey: RPXNFAPAPOAHQD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 88.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 501.38
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2ccccc2F)cc1
InChIKey: NHHQCGLSMQEPHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 162.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 337.38, ALogP 1.2, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): Cn1c(Sc2ccccc2Br)cc(=O)n(O)c1=O
InChIKey: MKYWTULCEFDDRG-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 329.17, ALogP 1.7, HBA 6, HBD 1, PSA 64.23, QED 0.67
Compound (SMILES): O=C(O)CCNC(=S)NCC/C=C/c1cc(Oc2cccc(F)c2)ccc1[N+](=O)[O-]
InChIKey: GXXRKIIXINHLFU-DAFODLJHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 433.46, ALogP 3.87, HBA 5, HBD 3, PSA 113.73, QED 0.22
Compound (SMILES): CC1CCCC1N1C(=O)C2(CC2)c2cnc(Nc3ccc(S(=O)(=O)N[C@@H]4CCCN(C)C4)cc3)nc21
InChIKey: DPPNUGHHPDHVMX-IMYXXEESSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human GST-tagged CDK2/FLAG-Cyclin E1 (unknown origin) expressed in baculovirus expression system incubated for 60 mins by HTRF enzyme activity assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 510.66, ALogP 3.16, HBA 7, HBD 2, PSA 107.53, QED 0.61
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C2CCC2(F)F)n1
InChIKey: HTZYYCSXTFQLSV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.37, ALogP 2.3, HBA 8, HBD 1, PSA 99.75, QED 0.72
Compound (SMILES): Cc1n[nH]cc1-c1nc2c(F)cc3[nH]ncc3c2c2c1CCCC2
InChIKey: WVVCBUMOFSHDAJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 321.36, ALogP 3.83, HBA 3, HBD 2, PSA 70.25, QED 0.56
Compound (SMILES): CN(C)c1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)c2c1
InChIKey: PYPCSBVYNFEVDY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 399.45, ALogP 5.13, HBA 5, HBD 2, PSA 79.38, QED 0.49
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=O
InChIKey: VCEQTPJIVOSEJJ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 390, ALogP 4.77, HBA 3, HBD 1, PSA 71.44, QED 0.48
Compound (SMILES): Cc1ccc(OCC2CN(C(=O)NCc3ccc4c(ccn4C)c3)C2)cc1
InChIKey: QQMKAZOYZASOFB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.46, ALogP 3.71, HBA 3, HBD 1, PSA 46.5, QED 0.75
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N[C@H](Cc1cc(C2CCCC2)c(O)c(C2CCCC2)c1)C(=O)O
InChIKey: AHWNMARLHXMGNP-ZLSHCLCNSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1768.15
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2cc3ccccc3o2)ccn1
InChIKey: DXZAZMRPUWPKNU-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 369.42, ALogP 4.21, HBA 4, HBD 1, PSA 72.36, QED 0.58
Compound (SMILES): COc1ccccc1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: MFUYVQPLTBUMPZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 491.01, ALogP 6.45, HBA 6, HBD 0, PSA 61.19, QED 0.33
Compound (SMILES): COc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: LIKUFHJAWCSTNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.35, ALogP 4.94, HBA 5, HBD 2, PSA 85.37, QED 0.63
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCNCC4)cc3)C2=S)cc1C(F)(F)F
InChIKey: BJYQIDOKTISRPH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 501.53, ALogP 4.16, HBA 6, HBD 1, PSA 81.49, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: KNDFNIBJKXXUQU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 540.02, ALogP 6.27, HBA 7, HBD 2, PSA 110.53, QED 0.25
Compound (SMILES): Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCCC3)n2)cc1Br
InChIKey: QHKXMFBRQDFRSF-UHFFFAOYSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Binding affinity to recombinant N-terminal His-tagged CASK (1 to 337 residues) (unknown origin) expressed in Escherichia coli assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 624.38, ALogP 5.24, HBA 7, HBD 3, PSA 108.48, QED 0.31
Compound (SMILES): O=C(O)c1cccc(COc2ccc3ccccc3c2)c1
InChIKey: AVUARZXMXUBPBN-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 278.31, ALogP 4.12, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)cc1
InChIKey: NFUHNQRIIVETGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 408.39, ALogP 0.43, HBA 7, HBD 1, PSA 157.06, QED 0.57
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCc2ccccc2Cl)[C@H]1NC(C)=O
InChIKey: IPHLKYLLUDLJPM-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 466.97, ALogP 2.51, HBA 5, HBD 5, PSA 128.79, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2cccc(Cl)c2Cl)n(-c2cccc(Cl)c2)n1
InChIKey: KPYUZNDRFLBHQY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.8, ALogP 5.99, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): COC(=O)c1cccc(CN2CCOc3cc(-c4ccncc4)ccc3C2=O)c1
InChIKey: GLQHHAZRNIGZMU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of wild type partial length human ROCK1 (M1 to T431 residues) expressed in Mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 388.42, ALogP 3.57, HBA 5, HBD 0, PSA 68.73, QED 0.64
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2n[nH]c3cc(-c4cnn(CC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)c4)ccc23)c1
InChIKey: OVAYZGSDSVWVAV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 603.03, ALogP 6.03, HBA 7, HBD 3, PSA 121.77, QED 0.2
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(O[C@H]3CCNC3)c2)ncc1C(F)(F)F
InChIKey: XHUFMWBEWOLWRV-JTQLQIEISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 379.35, ALogP 2.29, HBA 8, HBD 3, PSA 107.78, QED 0.73
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4cccc(OC)c4)sc3c2)c(OC)c1C
InChIKey: GEAAYPAXOKOWCS-QWAKEFERSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 607.8, ALogP 7.41, HBA 8, HBD 2, PSA 98.78, QED 0.15
Compound (SMILES): c1ccc(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)cc1
InChIKey: LNJNVHASYGIIGW-AERCQKQUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 378.52, ALogP 3.69, HBA 5, HBD 1, PSA 50.28, QED 0.86
Compound (SMILES): C[C@@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: JNPNRKXZLIGUCT-CQSZACIVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 362.46, ALogP 3.97, HBA 6, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): COc1ccc(-c2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1
InChIKey: LBBNDHGHZZZYIT-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 14190 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.53, ALogP 6.03, HBA 6, HBD 1, PSA 64.59, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(SCC(O)CSc2cccc(Br)c2)cc1
InChIKey: AZWQLCSAZOZBSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 434.4, ALogP 3.34, HBA 5, HBD 2, PSA 80.39, QED 0.65
Compound (SMILES): COc1cc(/C=C/C(=O)N2CC(C(=O)N3CC(F)(F)C3)C2)ccc1OCc1ccccc1
InChIKey: HIVSMDPYZQKRCD-CSKARUKUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 21830 nM (pChEMBL 4.659999847412109)
Descriptors: MW 442.46, ALogP 3.22, HBA 4, HBD 0, PSA 59.08, QED 0.62
Compound (SMILES): C=CCc1c(-c2cccc(NS(C)(=O)=O)c2)oc(=O)c2cc(F)ccc12
InChIKey: MWVCJBBRJODJSW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 373.4, ALogP 3.7, HBA 4, HBD 1, PSA 76.38, QED 0.69
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIKey: BMXJAODDXNZAPY-WDYNHAJCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 587.76, ALogP 5, HBA 7, HBD 2, PSA 109.32, QED 0.38
Compound (SMILES): COc1ccccc1C1CC1CNCC[C@H]1CC[C@H](NC(=O)c2ccccc2)CC1
InChIKey: WWKNTMORPLZKRM-ZDTPOGPSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 406.57, ALogP 4.77, HBA 3, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@](O)(C1CC1)CC2
InChIKey: HCFFMKFEFPQPLK-SSEXGKCCSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 538.66, ALogP 3.2, HBA 10, HBD 2, PSA 104.34, QED 0.35
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CN3CCN(c4cc(=O)n(-c5ccccc5)c5ccccc45)CC3)n2)cc1
InChIKey: RBZMBPKRVMMOMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by using poly (Glu:Tyr 4:1) as substrate measured after 45 mins by Kinase-Glo max based microplate reader
Measurement: IC50 = 174.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 551.67, ALogP 4.88, HBA 8, HBD 1, PSA 79.7, QED 0.31
Compound (SMILES): C[C@H]1CN(C(=O)CCC2(c3ccccn3)NC(=O)NC2=O)CCN1c1ccc(F)c(Cl)c1
InChIKey: WECKJJDCDPVTTO-XLEXHMCLSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of human recombinant ADAMTS-1 (AA253 to 734) assessed as cleavage of fluorescent substrate using 5(6)-fluorescein-NH-AELQGRPISIAK-5(6)-TAMRA as substrate incubated for 120 mins by biochemical assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 459.91, ALogP 2.43, HBA 5, HBD 2, PSA 94.64, QED 0.67
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNC(=O)c3ccc(Cl)cc3)c2C1=O
InChIKey: OBURVZAGORXIAW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 587.03, ALogP 3.61, HBA 6, HBD 2, PSA 128.88, QED 0.44