lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(N2CC[C@H](F)C2)nc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: GYQFUHZEIRPWAL-INIZCTEOSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 415.42, ALogP 3.33, HBA 5, HBD 1, PSA 63.05, QED 0.67
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc3C)C4)cc2)CC1
InChIKey: VGWHLIICRUUDAV-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 644.7, ALogP 6.52, HBA 7, HBD 2, PSA 96.94, QED 0.24
Compound (SMILES): CN(C)C(=O)c1ccc(OCCCCC[C@H]2CC[C@]3(CCCCO3)CC2)cc1
InChIKey: SXCHNHMSEYRBGH-RZJSWYKGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 387.56, ALogP 5.46, HBA 3, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2ncccn2)cc1)N1CCCCc2ccccc21
InChIKey: ZJPXAVVKRGAFRV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 329.4, ALogP 4.13, HBA 3, HBD 0, PSA 46.09, QED 0.71
Compound (SMILES): O=C(NCCN1CCN(c2ncccn2)CC1)c1ccccn1
InChIKey: FMKSQYLYPWENRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 312.38, ALogP 0.42, HBA 6, HBD 1, PSA 74.25, QED 0.86
Compound (SMILES): CC1(C)CN[C@@H](c2cc(Cl)cc(Cl)c2)[C@H](Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)O1
InChIKey: NASMQJIAKMAEMO-ZWKOTPCHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 551.42, ALogP 4.77, HBA 8, HBD 2, PSA 102.44, QED 0.46
Compound (SMILES): NC(=O)c1cccc(CCCCCC(=O)N2CCOC2=O)c1
InChIKey: OHQNWQILBZGYFH-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 304.35, ALogP 1.87, HBA 4, HBD 1, PSA 89.7, QED 0.78
Compound (SMILES): N#Cc1c(N)nc(SCC2=NCCN2)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: AANFSPVRHYCMPL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 404.5, ALogP 2.96, HBA 8, HBD 2, PSA 120.11, QED 0.68
Compound (SMILES): O=c1c2cc(Cl)cc(Br)c2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: HHXYHWUVZLKWFG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.77, ALogP 6.13, HBA 6, HBD 1, PSA 77.35, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)C(=O)CC1c2ccccc2-c2cncn21
InChIKey: MCFRAWWLXSNSRB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 64470 nM (pChEMBL 4.190000057220459)
Descriptors: MW 317.39, ALogP 3.5, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc4cccnc4n(-c4ccccc4)c3=O)cc2)ccn1
InChIKey: RHJNVFIPNGUCGL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 7.06 nM (pChEMBL 8.149999618530273)
Descriptors: MW 491.51, ALogP 4.18, HBA 7, HBD 2, PSA 115.21, QED 0.37
Compound (SMILES): C#CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: ZGMIZUFIKMQITG-VHSSKADRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: H9FL65
Assay: Displacement of [3H]U69,593 from KOR in monkey brain cortex membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 269.39, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): O=c1c2ccc(Br)cc2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: QBEVGUJIQRPRAF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 481.33, ALogP 5.48, HBA 6, HBD 1, PSA 77.35, QED 0.37
Compound (SMILES): CCOC(=O)/C=C/C1=C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIKey: YXFJJLOXDRZLKA-VXNOPPCUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-gamma stimulated STAT3 (unknown origin) expressed in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 564.81, ALogP 7.8, HBA 5, HBD 0, PSA 69.67, QED 0.2
Compound (SMILES): CCCCn1cnc2c(Nc3ccc(Cl)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: UIIZAHJFDOZUIV-JCNLHEQBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 413.96, ALogP 4.71, HBA 7, HBD 3, PSA 93.68, QED 0.52
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@@H]23)cc1-c1ccc(C(=O)NCC(N)=O)cc1
InChIKey: VZKJWTFPORBEEH-RPBOFIJWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 528.65, ALogP 4.43, HBA 5, HBD 2, PSA 114.09, QED 0.41
Compound (SMILES): COc1cc(OC)cc(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)c1
InChIKey: SWKMIEHYUOCXBW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for 15 mins followed DHF addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 472.55, ALogP 3.4, HBA 8, HBD 4, PSA 137.41, QED 0.29
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CNC(=O)CN(CC(=O)Nc2ccc(O)c(C(=O)O)c2)C1=O
InChIKey: GUQQYJLBAPYBOT-CYBMUJFWSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 preincubated for 10 mins followed by MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 peptide substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.89, ALogP 1.51, HBA 6, HBD 4, PSA 145.27, QED 0.44
Compound (SMILES): COc1nc2ccc(C(O)c3cnnn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIKey: QBBUJKOOLHBXRX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 460.93, ALogP 3.88, HBA 8, HBD 1, PSA 90.88, QED 0.41
Compound (SMILES): CCOc1cc(Cl)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1
InChIKey: MLTGOCWSTUBXGD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.01, ALogP 4.9, HBA 9, HBD 2, PSA 118.99, QED 0.35
Compound (SMILES): COc1ccc(CC(=O)Nc2cnn(-c3ccccc3)c2)cc1OC
InChIKey: GRZOZFOBRYJVLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 337.38, ALogP 3.07, HBA 5, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): O=C(CN(Cc1ccc(F)c(O)c1F)Cc1ccc(F)c(O)c1F)NO
InChIKey: QXUDREYOXKXYRI-UHFFFAOYSA-N
Target: Meprin A subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16819
Assay: Inhibition of recombinant human meprin alpha expressed in insect cells using Abz-YVADAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.29, ALogP 2.16, HBA 5, HBD 4, PSA 93.03, QED 0.35
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2C(F)(F)F)CO1
InChIKey: UASXOTVJCSRYMT-BHDSKKPTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for overnight by ELISA
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 330.38, ALogP 3.39, HBA 4, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): Cn1cncc1C(O)(c1ccnc(F)c1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIKey: GEMBJEMKKMOHEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 479.34, ALogP 5.76, HBA 5, HBD 1, PSA 63.83, QED 0.33
Compound (SMILES): Cc1cc2c(o1)c(C(=O)NCc1ccc(F)cc1)cc1nc(Nc3c(Cl)cccc3Cl)[nH]c12
InChIKey: VRIOQQYXILGHBB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 483.33, ALogP 6.74, HBA 4, HBD 3, PSA 82.95, QED 0.26
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)N1CCC(c2ccc3c(c2)OCO3)C1
InChIKey: MBOJITLKCHBRAJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 361.8, ALogP 3.77, HBA 3, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): CCCc1cc(=O)[nH]c(Nc2ccccc2F)n1
InChIKey: PKDFHRREPYQILX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human full length C-terminal flag/His-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells by TR-FRET assay
Measurement: IC50 = 360000 nM (pChEMBL 3.440000057220459)
Descriptors: MW 247.27, ALogP 2.61, HBA 3, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2ccccn2)C1=O
InChIKey: YUVLHPLWEZYLMY-MRXNPFEDSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 preincubated for 10 mins followed by MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 peptide substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.95, ALogP 1.85, HBA 6, HBD 2, PSA 99.16, QED 0.61
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1O)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: ZSCIOAUFGUNSQT-AJNGGQMLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.34, ALogP 1.4, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): COc1cccc(/C=N/c2ccc(OCc3ccccc3)cc2)c1O
InChIKey: TUWHACHHSHPYTB-HYARGMPZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 333.39, ALogP 4.73, HBA 4, HBD 1, PSA 51.05, QED 0.66
Compound (SMILES): CCc1cccc(Cl)c1CSc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1.Cl
InChIKey: CQAVAEIUJVEMCL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.01, ALogP 5.4, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): O=C(CNCCCc1ccccc1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: QUSVCPDTRANDHH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 376.46, ALogP 2.5, HBA 5, HBD 2, PSA 76.02, QED 0.62
Compound (SMILES): CCC(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
InChIKey: CUUAMNOCGMUEBO-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 652.79, ALogP 5.56, HBA 9, HBD 1, PSA 93.32, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccccc2F)cc1
InChIKey: LTFOMIRKXUJVML-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 400.34
Compound (SMILES): CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)[C@H]3C[C@@H](N)[C@@H](O)C3)C2)c1
InChIKey: ABUVEJWOEGTUKX-GFQGUXPNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 572.15, ALogP 4.23, HBA 6, HBD 4, PSA 125.12, QED 0.33
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIKey: JLIDFAZKTWWWCN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 500.63, ALogP 4.59, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccn1
InChIKey: UWPUFUJRTFJLEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 426.49, ALogP 3.76, HBA 6, HBD 1, PSA 80.49, QED 0.55
Compound (SMILES): O=C1C(c2ccccc2)CCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: GBLCFAROOXONNX-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 434.49, ALogP 4.84, HBA 3, HBD 1, PSA 45.47, QED 0.49
Compound (SMILES): CCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCCCC4)cc3n2)o1
InChIKey: HXTSAISPABOHHN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 506.69, ALogP 5.83, HBA 7, HBD 1, PSA 63, QED 0.35
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: QBRGLOCDDQURPJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 491.86, ALogP 4.95, HBA 4, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): CC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3sccc23)CC1
InChIKey: ASZVVCYNJFVBQL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 437.57, ALogP 3.12, HBA 6, HBD 0, PSA 80.54, QED 0.74
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1OC)C(=O)C2
InChIKey: ZEUAMOKVUUJYCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 0.02158 nM (pChEMBL 10.670000076293945)
Descriptors: MW 430.46, ALogP 3.68, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): Cc1cn(C)nc1[C@H](C)Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN4CCCC4)nc3)cc12
InChIKey: WCTIJUBWNIDNOB-IBGZPJMESA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 514.63, ALogP 3.87, HBA 9, HBD 2, PSA 124.08, QED 0.31
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4c(CO)cncc34)nn2C2CCOCC2)C1
InChIKey: HPNNACJOXIUFQN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 406.49, ALogP 2.85, HBA 6, HBD 1, PSA 80.48, QED 0.72
Compound (SMILES): CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: SLJGYDFITBHRRU-UHFFFAOYSA-N
Target: Ribonuclease P protein component (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0H5
Assay: Inhibition of Staphylococcus aureus RnpA-mediated mRNA degradation after 15 to 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.5, ALogP 3.01, HBA 4, HBD 4, PSA 95.25, QED 0.38
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: FOIPWNCFVUKDPZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: G protein signaling assays: A standard [35S]GTPγS binding assay in membranes prepared from CHO cells expressing the human MOR was performed in a concentration response manner. All compounds were run in parallel with DAMGO and morphine.
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 473.17, ALogP 5.38, HBA 3, HBD 1, PSA 41.03, QED 0.56
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4cnccc34)c12
InChIKey: PXCMCMUXYPGWLG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 424.46, ALogP 5.24, HBA 6, HBD 2, PSA 105.51, QED 0.4
Compound (SMILES): COC(=O)N1CCC(N2CCC(CNC(=O)c3cccn4cc(C(C)C)nc34)CC2)CC1
InChIKey: FEVZVJXVARRMGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 441.58, ALogP 3.13, HBA 6, HBD 1, PSA 79.18, QED 0.77
Compound (SMILES): CC(=O)c1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCN(c2ccc(F)cc2C)C(=O)C1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: WRMHGWJYPVNTKO-ULKXQASOSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 626.73, ALogP 5.05, HBA 5, HBD 3, PSA 117.85, QED 0.22
Compound (SMILES): CCOc1ccn2c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)nc(C(N)=O)c2c1
InChIKey: LGGMBZNLDBVEEK-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs by ADP-MR121 633 tracer based fluorescence polarization assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 418.45, ALogP 1.44, HBA 6, HBD 2, PSA 110.16, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1cccc(-c2cnc3ccc(-c4ccccc4)nn23)c1
InChIKey: NRYVXBBPOQJNAW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 413.53, ALogP 4.13, HBA 5, HBD 1, PSA 62.53, QED 0.47
Compound (SMILES): COc1cccc(-n2cc(NC(=O)Cn3ccc(-c4ccccn4)n3)cn2)c1
InChIKey: DHXIBDJOPXTANC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 374.4, ALogP 2.78, HBA 7, HBD 1, PSA 86.86, QED 0.56
Compound (SMILES): COc1ccc(CC(C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1
InChIKey: XHTBRQAZFDVYQO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-cholesterol from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.56, ALogP 4, HBA 4, HBD 2, PSA 91.5, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(CCn3c(-c4ccc(-c5ccc6c(c5)OCO6)cc4)nc4cc(C(=O)OCC)ccc43)CC2)c(N)c1
InChIKey: RAUXWWLDWPZEAI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using AMC-p53 (379 to 382 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 661.76, ALogP 5.86, HBA 11, HBD 1, PSA 121.38, QED 0.14
Compound (SMILES): Cl.NCCc1ccc(-c2ccc(F)cc2)cc1
InChIKey: FQLJVLOQYYHIIV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 6806 nM (pChEMBL 5.170000076293945)
Descriptors: MW 215.27, ALogP 2.99, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3C(=O)NC(C)C)c3cccn3n2)n1
InChIKey: RATPGIXIMZJDLJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFbetaR2 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 387.45, ALogP 3.38, HBA 7, HBD 2, PSA 97.1, QED 0.54
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cccc(Cl)c3)ccc12
InChIKey: DPBZGHXKYKODEU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.89, ALogP 4.12, HBA 4, HBD 1, PSA 59, QED 0.79
Compound (SMILES): CC(C)(C)c1cnc(C(=O)Nc2cccc(-c3nc(N)nc(Nc4ccc(N5CCOCC5)cc4)n3)c2CO)s1
InChIKey: IBYHPINFIJASDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 560.68, ALogP 4.2, HBA 11, HBD 4, PSA 151.41, QED 0.26
Compound (SMILES): Cl.NCCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: HIRKGESDUQRXBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.3, ALogP 3.79, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: USPKFTCYXHJXCN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of wild-type human partial length TYRO3 (S497 to T814 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.57, ALogP 2.03, HBA 11, HBD 2, PSA 114.5, QED 0.36
Compound (SMILES): CNC1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4cccc(F)c4)c3n2)CC1
InChIKey: BMMWFSWBKZTXIO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 507.52, ALogP 3.91, HBA 8, HBD 3, PSA 99.58, QED 0.32
Compound (SMILES): CC(=O)NCCc1c(Br)[nH]c2ccc(OCCCCCCNC(=O)Oc3cccc(-c4ccccc4)c3)cc12
InChIKey: SVUSBZIJILRPDJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 592.53, ALogP 7, HBA 4, HBD 3, PSA 92.45, QED 0.15
Compound (SMILES): CC(=O)N(C/C=C/P(=O)([O-])O)OC(C)c1ccccc1.[Na+]
InChIKey: BOPUFVBVHPCNBT-AAGWESIMSA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 299.26, ALogP 2.22, HBA 3, HBD 2, PSA 87.07, QED 0.62
Compound (SMILES): CN1CCN(Cc2cc(Cl)cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c2O)CC1
InChIKey: VUDSGFQUWCVFNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL1 (64 to 515 residues) (unknown origin) expressed in Escherichia coli by NMR analysis
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 443.85, ALogP 3.94, HBA 5, HBD 2, PSA 65.04, QED 0.73
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)N[C@H](C(=O)Nc2ccccc2)c2ccccc2)c1
InChIKey: PVAPGKTUKZTTFR-IBGZPJMESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.47, ALogP 2.46, HBA 5, HBD 4, PSA 124.6, QED 0.34
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C#N)c4ccncc34)nn2C2CCOCC2)C1
InChIKey: AUXVXVXJPZHFNZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.47, ALogP 3.23, HBA 6, HBD 0, PSA 84.04, QED 0.66
Compound (SMILES): C[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(C3CCCC3)nc2C1)C(F)(F)F
InChIKey: DSCZITNNZITYPG-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.42, ALogP 4.36, HBA 5, HBD 0, PSA 71.15, QED 0.74
Compound (SMILES): CCOc1ccc(-c2c(C#N)c(N)nc(SCc3ccn[nH]3)c2C#N)cc1
InChIKey: WUMQZHAFUISVIJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 376.45, ALogP 3.49, HBA 7, HBD 2, PSA 124.4, QED 0.63
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3CO)ccc21
InChIKey: DWYDAJOSTCLMPR-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 414.55, ALogP 6.56, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c1NC2
InChIKey: BWXISLRRARTIGU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG at holding potential of -80 mV by cell based automated Qpatch method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 588.57, ALogP 5.59, HBA 9, HBD 4, PSA 135.73, QED 0.19
Compound (SMILES): COc1ccc(CC(=O)Nc2cnn(Cc3ccccc3)c2)cc1OC
InChIKey: ZTEHEYBKTIPAJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.41, ALogP 3.13, HBA 5, HBD 1, PSA 65.38, QED 0.71
Compound (SMILES): CC(NCCOc1cc(F)ccc1Cl)c1ccccc1S(C)(=O)=O.Cl
InChIKey: DJKDEJDAMQDHCO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1B-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki > 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 371.86, ALogP 3.61, HBA 4, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(/C=C/C(=O)NO)cc3)c2)cc1
InChIKey: GCPBYJXMWMXUHJ-AWNIVKPZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc peptide as substrate
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 426.47, ALogP 4.45, HBA 5, HBD 2, PSA 80.56, QED 0.2
Compound (SMILES): CCc1ccccc1-c1cc(Cl)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1
InChIKey: PMXOOIMTLSWXLJ-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S1 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 477.03, ALogP 6.13, HBA 4, HBD 1, PSA 33.09, QED 0.38
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CNC(=O)Cc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: WDMBTNQPADTNPM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 477.59, ALogP 3.91, HBA 5, HBD 2, PSA 97.27, QED 0.4
Compound (SMILES): COc1cc(/C=C/C(=O)c2cccc(OCC(=O)Nc3ccc4c(c3)COC4=O)c2)cc(OC)c1OC
InChIKey: XCVSZUBQCQESAH-JXMROGBWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 503.51, ALogP 4.3, HBA 8, HBD 1, PSA 109.39, QED 0.25
Compound (SMILES): O=C([C@@H]1CCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: BTNOINVKCYMFRV-NRFANRHFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.35, ALogP 4.58, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): Cc1cc(Oc2ccc(/C=C3\SC(=O)N([C@@H](CC(C)C)C(=O)O)C3=O)cc2)cc(C)c1Cl
InChIKey: IAAARCIENVFTHV-SCWSXOCZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 473.98, ALogP 6.28, HBA 5, HBD 1, PSA 83.91, QED 0.48
Compound (SMILES): O=c1c2cn(C3COC3)nc2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIKey: IBYYWHNJSYBLSJ-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.46, ALogP 3.58, HBA 7, HBD 0, PSA 61.94, QED 0.37
Compound (SMILES): COc1ccc(CCCCCCCc2ccccc2O)cc1OC
InChIKey: QWLVQLPCZHNZOT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q9JM51
Assay: Inhibition of mPGES1 in mouse 3T3L1 cells assessed as reduction in PGE2 production after 1 hr by ELISA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 328.45, ALogP 5.15, HBA 3, HBD 1, PSA 38.69, QED 0.61
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2ccc(F)cc2)cc1F
InChIKey: PDVJZLKIJAIUCL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 472.47, ALogP 2.82, HBA 8, HBD 2, PSA 102.44, QED 0.57
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1
InChIKey: NKZHRNIFAJZLIV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 391.33, ALogP 1.89, HBA 6, HBD 2, PSA 120.61, QED 0.78
Compound (SMILES): O=C(NC1CC1)c1ccnc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: JMXJEMQHNOBAJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.53, ALogP 4.29, HBA 6, HBD 1, PSA 80.49, QED 0.49
Compound (SMILES): CC(=O)N1CCN(Cc2ccccc2C(=O)O)c2ccccc21
InChIKey: XPBZBRSTASEGTJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.35, ALogP 2.76, HBA 3, HBD 1, PSA 60.85, QED 0.95
Compound (SMILES): Cn1cc2c3c(c[nH]c(=O)c31)CN(CC1CC1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: PIHQGPVOVWMLAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 397.5, ALogP 2.81, HBA 5, HBD 1, PSA 75.17, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccsc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: MDRAXOMAROCJHK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.59, ALogP 3.24, HBA 6, HBD 0, PSA 94.37, QED 0.59
Compound (SMILES): C#CCCOc1ccc(C(=O)c2ccc(CCC(=O)N3CCC(CCNCc4cc(-c5cc(-c6cccc(C(F)(F)F)c6)ccc5Oc5ccc(S(=O)(=O)Nc6ncns6)cc5C#N)ccn4)CC3)cc2)cc1
InChIKey: QWYRZICRFITVGK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells by patch clamp electrophysiology method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1024.16
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OCC
InChIKey: SQZFPRBIMUDDBG-VOTSOKGWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.38, ALogP 3.78, HBA 5, HBD 0, PSA 57.65, QED 0.55
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)c1
InChIKey: RJMAQOYZHGYZOZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 546.66, ALogP 4.22, HBA 7, HBD 1, PSA 124.04, QED 0.33
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: ITFBHXRJPOWXEZ-NJHZRGNWSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.58, ALogP 4.38, HBA 5, HBD 1, PSA 106.4, QED 0.47
Compound (SMILES): C[C@]12CC[C@H](O)CC1=C(C(N)=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: CPGOQTKJUPLDPD-ACAUBTHISA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human membrane bound C-terminal His4-tagged CYP17A1 delta19H mutant assessed as reduction in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of NADPH-cytochrome p450 reductase by HPLC method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 392.54, ALogP 4.25, HBA 3, HBD 2, PSA 76.21, QED 0.79
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: PUCVEYOUKRMRRQ-OAHLLOKOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2C)nc1
InChIKey: XMVHLWOPQDOPRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 203.25, ALogP 1.57, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1ccccc1-c1nc(C)c(COc2ccc(CC(=O)O)cc2)o1
InChIKey: RFDFZQHRBRPMGD-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VP16-fused VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of ligand-induced GAL4-fused SRC1 coactivator recruitment by two-hybrid luciferase reporter gene assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 353.37, ALogP 3.86, HBA 5, HBD 1, PSA 81.79, QED 0.69
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)c2)c1
InChIKey: SKRNGXUJIZSKLC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL in human U937 cell homogenate assessed as decrease in [ethanolamine-1-3H]AEA levels preincubated for 30 mins followed by AEA addition measured after 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.91, ALogP 5.79, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): Cc1ncc(-c2ccc3c(c2)N(c2cncc(N4CCOCC4)n2)C(=O)C3(C)C)cn1
InChIKey: MZSNRLOWZYPXOG-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIM1
Assay: Inhibition of mouse ENT1 expressed in mammalian cells assessed as reduction in [2,8-H]adenosine uptake by liquid scintillation counting method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 416.49, ALogP 3.03, HBA 7, HBD 0, PSA 84.34, QED 0.65
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCCC(N(C)C)c4ccccc43)c(Cl)c2)n1
InChIKey: VEFAAARTOXGZIC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 408.93, ALogP 4.88, HBA 4, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCC/C=C/C(=O)N1CCCCCCC1
InChIKey: WMUSLJYKLJQKRW-ZBJSNUHESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE assessed as inhibition constant for enzyme inhibitor complex preincubated for 20 mins followed by acetylthiocholine iodide substrate addition and measured for 30 mins at 1 min intervals by Ellman's method
Measurement: Ki = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 377.66, ALogP 7.82, HBA 1, HBD 0, PSA 20.31, QED 0.21
Compound (SMILES): c1ccc(CNCCN(CCNCc2ccccn2)Cc2ccc(CNCc3nc4ccccc4[nH]3)cc2)nc1
InChIKey: ARWLJINSMDRDDX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin)
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 534.71, ALogP 4.02, HBA 7, HBD 4, PSA 93.79, QED 0.14
Compound (SMILES): COC[C@@H](C)Nc1nc(N[C@H]2CC[C@@H](NC(=O)NC3CC3)CC2)c2cc(-c3cccc(F)c3)ccc2n1
InChIKey: PDTXPBSHIMAMRU-YHYVQYDKSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.63, ALogP 5.07, HBA 6, HBD 4, PSA 100.2, QED 0.32