lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C)C(C)C
InChIKey: KDOGZCJYQCJPQB-IFLLZMBLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1013.34
Compound (SMILES): COc1c(O)cc2c3c1-c1ccccc1CC3N(C)CC2
InChIKey: AKXOIHNFHOEPHN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2R (unknown origin) transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 281.36, ALogP 3.15, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC(C)(O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: OHRULEZZTRRSCU-LOSJGSFVSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.58, ALogP 2.14, HBA 6, HBD 4, PSA 94.06, QED 0.3
Compound (SMILES): CC(=O)/C(=C\c1ccc(O)cc1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YJEXSHMLSCZAQQ-HAVVHWLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellman's method
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 443.55, ALogP 4.41, HBA 5, HBD 3, PSA 91.32, QED 0.21
Compound (SMILES): c1ccc(C2CCCN2c2ccnc3[nH]ccc23)cc1
InChIKey: GUMMAYIOLPYJKE-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to MTH1 in human K562 cells assessed as concentration required to achieve half of the maximal stabilization of protein at 54 degC after 60 mins by cellular thermal shift assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 263.34, ALogP 3.9, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Br)c2)cc1
InChIKey: LUBQRVDDLIHPOY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 540.52, ALogP 6.99, HBA 4, HBD 0, PSA 30.93, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C/c2ccc(/C=N/c3cccc(S(N)(=O)=O)c3)o2)c1
InChIKey: QERYXNYARRSKRJ-XHQRYOPUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 175.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 432.48, ALogP 2.08, HBA 7, HBD 2, PSA 158.18, QED 0.57
Compound (SMILES): COC(=O)CCCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: LGGNLAFJHVCRSF-JMXFTUJVSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 477.56, ALogP 2.42, HBA 7, HBD 0, PSA 80.67, QED 0.27
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCC(N)CC3)cn2)n1
InChIKey: SHEPFXMPLORKLW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 450.62, ALogP 4.33, HBA 9, HBD 3, PSA 104.88, QED 0.51
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCCc4ccccc4)cc3)S/C2=N\c2ccc(F)cc2)cc1
InChIKey: PNAVNYUSSQXHKC-OSPJATLRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 552.63, ALogP 6.95, HBA 5, HBD 1, PSA 79.2, QED 0.23
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCCOC4)c23)CC1
InChIKey: CHTWGYQDULVTTE-NJIVVBIYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 343.48, ALogP 3.14, HBA 5, HBD 2, PSA 66.07, QED 0.89
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCC(N)CC2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: RJTFJQBDICKHOW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human Tdp2 assessed as decrease in alpha 32P-cordycepin-3'-labeled DNA breaks after 15 mins by PAGE analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 463.49, ALogP 2.34, HBA 9, HBD 1, PSA 133.59, QED 0.34
Compound (SMILES): N#CCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: OYWGNGNFRPMACV-SVSWQMSJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant beta-glucocerebrosidase (unknown origin) using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins before substrate addition
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 230.26, ALogP -2.05, HBA 6, HBD 5, PSA 116.74, QED 0.35
Compound (SMILES): CNC(=O)c1c[nH]c2c(C(C)C)nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12
InChIKey: IQJHFWBVPBSSGR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 478.55, ALogP 5.47, HBA 5, HBD 2, PSA 78.84, QED 0.4
Compound (SMILES): O=C(CCCNC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NO
InChIKey: MSMZMHWGICWIJL-SFHVURJKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 408.46, ALogP 2.03, HBA 5, HBD 4, PSA 119.89, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: HHAFMPLQGRQLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 409.88, ALogP 1.63, HBA 5, HBD 4, PSA 125.68, QED 0.45
Compound (SMILES): CCn1nccc1-n1nnc2c1C[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIKey: GWMBPHBWTOWNDM-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by calcium-4 staining based FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.84, ALogP 3.74, HBA 6, HBD 0, PSA 68.84, QED 0.62
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCOC1
InChIKey: RSWZEDXOZHLOGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 465.38, ALogP 4.22, HBA 4, HBD 1, PSA 71.63, QED 0.72
Compound (SMILES): CCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: MDTCMAXQEAFCJU-RHWHMRIUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 120 mins by liquid scintillation method
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1676.09
Compound (SMILES): CN(C)CCCCCN(C)C1=Nc2c(F)cc(F)cc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: HXAIKCGBLJLXQU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 609.77, ALogP 7.55, HBA 5, HBD 1, PSA 51.18, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: ZBJCQISQYNHOME-YCRPNKLZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.45, ALogP 6.01, HBA 6, HBD 3, PSA 105.24, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)cn1
InChIKey: QDLNINVBTVBXRE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 in HUVEC assessed as reduction in FGF2-induced ERK phosphorylation preincubated for 60 mins followed by FGF2 stimulation for 10 mins by AlphaScreen assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 520.98, ALogP 3.93, HBA 9, HBD 2, PSA 120.26, QED 0.32
Compound (SMILES): Oc1ccc(-c2ccc3cn[nH]c3c2)cc1
InChIKey: IIOLGJUNCPGRSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human His-tagged FGFR2 cytoplasmic domain (403 to 822 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 210.24, ALogP 2.94, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): Nc1nc(NCc2ccc(Cl)cc2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: VRMWGDJTEVKHID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 339.79, ALogP 3.66, HBA 5, HBD 4, PSA 99.85, QED 0.46
Compound (SMILES): Cn1c2c(c3nc(SCC(=O)NC4CCCCC4)n(-c4ccccc4)c(=O)c31)CCCCC2
InChIKey: FHRBISORQRCUON-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 464.64, ALogP 4.53, HBA 6, HBD 1, PSA 68.92, QED 0.34
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Cl)cc32)SC1=S
InChIKey: VISHSGZPGQKEFX-KHPPLWFESA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.82, ALogP 2.34, HBA 5, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCCCCCCOc1ccccc1)C(=O)O
InChIKey: ZJKAYZMKKGOYAR-DEOSSOPVSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 567.57, ALogP 4.12, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc4nc(-c5c(C)cc(CCC(=O)O)cc5C)[nH]c4c3)o2)cc1
InChIKey: MINLAUDEZKJETF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human His6-tagged DGAT1 expressed in Sf9 insect cell membranes assessed as inhibition of triglyceride formation using diolein/oleyl-CoA as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.51, ALogP 5.59, HBA 6, HBD 2, PSA 114.13, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: TYQSYHRTXBWASF-HPDRQMROSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1286.5
Compound (SMILES): [2H]C([2H])([2H])C1([2H])N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)OC1([2H])[2H]
InChIKey: YGJWJMZUNWDBHI-MGJRLMBMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in CD69 expression measured after 1 hr
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 410.87, ALogP 3.03, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): NCc1ccc2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: BPRHUHLTGPELTP-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 367.41, ALogP 3.35, HBA 3, HBD 3, PSA 87.98, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCN(C4CCC4)C(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: BGNFDAWGVGZWMY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in NHEK assessed as reduction in LPS/TPA-stimulated TNFalpha production preincubated for 1 hr followed by LPS/TPA stimulation for 24 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.65, ALogP 2.58, HBA 7, HBD 2, PSA 112.07, QED 0.43
Compound (SMILES): COc1ccc(C2(C)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: WLRUTEXWGKJCMI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 541.06, ALogP 7.76, HBA 5, HBD 0, PSA 36.28, QED 0.22
Compound (SMILES): Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C12CCC1C3[C@@H](CN1Cc1ccccc1)C2
InChIKey: RMSCVXDJUOMICG-SWBXKLIHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cell membranes
Measurement: Ki = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 440.63, ALogP 4.97, HBA 3, HBD 1, PSA 26.71, QED 0.73
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CN(C)CC2
InChIKey: FLACIAFSQVIHHQ-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 283.37, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2cccn2-c2ccc(Cl)cc2)c1C
InChIKey: YRKZUOGDYMAQIK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 383.88, ALogP 5.34, HBA 3, HBD 1, PSA 51.46, QED 0.6
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CN(c2ccns2)C(=O)O3)ccc2c1COC2=O
InChIKey: AXGWMCUXLYZWRM-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 429.5, ALogP 2.65, HBA 8, HBD 1, PSA 92.2, QED 0.75
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2cc(N)ccc2-4)CC1
InChIKey: HMVYKHZUOLZIEL-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Human Topoisomerase I Relaxation Inhibition Assay: Human topoisomerase I relaxation assays were carried out with 0.5 U of enzyme in reaction buffer supplied by the manufacturer. The enzyme was mixed with the indicated concentration of compound dissolved before 200 ng of supercoiled pBAD/Thio plasmid DNA was added in the same buffer, for a final volume of 20 μL. Following incubation at 37° C. for 30 minutes, the reactions were terminated with a buffer containing 5% SDS, 0.25% bromophenol blue, and 25% glycerol, and analyzed by agarose gel electrophoresis.Human topoisomerase I and topoisomerase IIα were purchased from TopoGen (Buena vista, CO, USA).
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 410.41, ALogP 2.27, HBA 7, HBD 2, PSA 101.03, QED 0.49
Compound (SMILES): COC(=O)[C@]12CC[C@@H]([C@@H](C)NC(C)=O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: DHFQQSLQLNFUBK-FDXLJYBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 557.82, ALogP 6.7, HBA 5, HBD 1, PSA 81.7, QED 0.39
Compound (SMILES): CC[C@@H](C(C)C)[C@@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WYBKKEVAPGOHJU-RYWLMXRFSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activation of GAL4 fused human LXR beta expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 12720 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.7, ALogP 7.01, HBA 2, HBD 1, PSA 32.76, QED 0.38
Compound (SMILES): COc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl
InChIKey: ULGMFNQVPOXZSJ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 271.66, ALogP 1.73, HBA 5, HBD 1, PSA 81.67, QED 0.92
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCC(C)C)ccc3n2CCC(C)C)cc1
InChIKey: XHAKZGSSIHVURR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: Ki = 763.6 nM (pChEMBL 6.119999885559082)
Descriptors: MW 435.61, ALogP 5.85, HBA 4, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)OCCO2
InChIKey: XXLBLJWZQMNCEK-OWJWWREXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human PBMC assessed as inhibition of LPS induced TNF alpha release preincubated for 45 mins followed by LPS addition measured after 18 hrs by ELISA
Measurement: IC50 = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 515.46, ALogP 5.12, HBA 6, HBD 1, PSA 74.61, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3cnccc3[nH]2)cc1
InChIKey: QWCISVWXSDZQTF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 385.43, ALogP 3.33, HBA 4, HBD 4, PSA 112.9, QED 0.39
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN2CCNCC2)cc1)c1ccccc1
InChIKey: HFCRKJUWKMGWSK-FLWNBWAVSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human N-terminal GST-tagged PDGFRbeta cytoplasmic domain (557 to 1106 residues) expressed in baculovirus expression system preincubated for 10 mins followed by FAM-labeled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 65.24 nM (pChEMBL 7.179999828338623)
Descriptors: MW 533.63, ALogP 4.6, HBA 7, HBD 3, PSA 87.63, QED 0.24
Compound (SMILES): CCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO
InChIKey: UQRORFVVSGFNRO-JXUBOQSCSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GCase in human SH-SY5Y cells using MUG-Gluc as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of conduritol B epoxide by fluorescence based assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)C4CC4)c(F)cc3F)cc1CC2
InChIKey: KQLIWODMUQHOBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 505.52, ALogP 4.11, HBA 5, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): COc1cc(C(C)(C)C#N)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: AXLAIMYZOBLZAF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 514.05, ALogP 5.92, HBA 8, HBD 2, PSA 117, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: RMLDJSUZYDIROM-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.56, ALogP 4.62, HBA 5, HBD 1, PSA 96.27, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)NC
InChIKey: SCMCOEBTJBQKBS-KAERUQQXSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 1280.54
Compound (SMILES): CC1(C)CCC(NCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)CC1
InChIKey: LBNCYBAXRNMAKW-SAIUNTKASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 522.78, ALogP 6.73, HBA 4, HBD 2, PSA 40.19, QED 0.34
Compound (SMILES): NP(=O)(OCCCC(=O)Oc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)N(CCCl)CCCl
InChIKey: AXVWVFHQMYQWLK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 684.92, ALogP 7.29, HBA 8, HBD 2, PSA 128.9, QED 0.04
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc(NCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: DNOZVIXUFLQDOA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.38, ALogP 5.59, HBA 7, HBD 3, PSA 97.4, QED 0.34
Compound (SMILES): COc1cccc(C2CC2C[N+](C)(C)C)c1.O=C[O-]
InChIKey: FRZKFPXFFVPKQI-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 220.34, ALogP 2.5, HBA 1, HBD 0, PSA 9.23, QED 0.71
Compound (SMILES): C[N+]1(C)CCC(OCc2nccs2)C1.O=C[O-]
InChIKey: GYESQUHRXNZZSJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 213.33, ALogP 1.51, HBA 3, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): Clc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: OEQGSMAROCJMFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: DOUFOYKHURLJMT-MEBUQTMISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 813.96, ALogP 2.6, HBA 7, HBD 8, PSA 225.84, QED 0.06
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2S1
InChIKey: OSVUXZDRPXMCOG-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.42, ALogP 3.02, HBA 8, HBD 3, PSA 116.97, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(N)nc3[nH]cc(C#N)c23)cc1
InChIKey: MFPVEFGZBKSPPF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.34, ALogP 1.48, HBA 6, HBD 2, PSA 125.52, QED 0.74
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc(C(CO)c4ccon4)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: RPAFYSAXQMMBRU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 462.33, ALogP 3.61, HBA 5, HBD 2, PSA 99.43, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1ccc2ccccc2c1)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: KNHCLZPYSANCLM-ZJEQHWICSA-N
Target: Growth/differentiation factor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O14793
Assay: Inhibition of myostatin (unknown origin) expressed in HEK293 cells incubated for 4 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 2998.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2ccc(Cl)nc2)cc1
InChIKey: XNWXDODHICUJJU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.92, ALogP 4.06, HBA 4, HBD 4, PSA 92.07, QED 0.29
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1csc([N+](=O)[O-])c1)C(=O)O
InChIKey: GDELUTDICYGXSV-AADKRJSRSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 324.25, ALogP 0.72, HBA 7, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)c(O)c1.[I-]
InChIKey: QBLCQCQLHHRREX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 333.46, ALogP 4.39, HBA 2, HBD 1, PSA 27.35, QED 0.7
Compound (SMILES): COc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1
InChIKey: VBVACLJOGCQGTG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 420.48, ALogP 4.77, HBA 7, HBD 1, PSA 85.71, QED 0.42
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3ccccc3Cl)c2)nnc1-c1ccncc1
InChIKey: YOIYNIHWWQRUEK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.92, ALogP 4.07, HBA 6, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): CCOC(=O)C(NC(=O)/C(=C/c1ccccc1)CN1CCN(c2nsc3ccccc23)CC1)C(C)C
InChIKey: GWYFZHMTHCSPTE-RELWKKBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human KOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by forskolin addition by GloSensor assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 506.67, ALogP 4.21, HBA 7, HBD 1, PSA 74.77, QED 0.35
Compound (SMILES): CC(C)c1ccc2cc(C(=O)O)[nH]c2c1F
InChIKey: RWVDYXCOBZNVGG-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4G-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A1 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.23, ALogP 3.13, HBA 1, HBD 2, PSA 53.09, QED 0.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SILWFMAWBGZHDR-XHSCVGEWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1048.3
Compound (SMILES): O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1
InChIKey: WHPQEOJGGBKHCT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse NAMPT expressed in bacterial expression system using nicotinamide as substrate after 1 hr by fluorescence based NMNAT-3 enzyme coupled assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 439.56, ALogP 5.39, HBA 5, HBD 1, PSA 72.7, QED 0.32
Compound (SMILES): Cn1c(I)c(Cl)c2c(Cl)cc(C(N)=O)nc21
InChIKey: YWJGVHDHQUUQEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 369.98, ALogP 2.58, HBA 3, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): Cc1cncc(-c2cn3c(-c4cccc(N5CCCNCC5)n4)ncc3cn2)n1
InChIKey: NIRPQZMBABINPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.46, ALogP 2.36, HBA 8, HBD 1, PSA 84.13, QED 0.58
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(CC2CC2)C1
InChIKey: LZMKLHYIPIJTRL-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 437.48, ALogP 1.94, HBA 6, HBD 2, PSA 100.09, QED 0.57
Compound (SMILES): Cc1ccn2ccnc2c1N1CCCN(CC2CCCN(C(=O)C3CCCC3)C2)CC1
InChIKey: QQGXSPRGOJREHA-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki > 8500 nM (pChEMBL 5.071000099182129)
Descriptors: MW 423.61, ALogP 3.58, HBA 5, HBD 0, PSA 44.09, QED 0.75
Compound (SMILES): Cn1c2c(c3nc(SCC(=O)NC4CCCCC4)n(-c4ccccc4)c(=O)c31)CCCC2
InChIKey: STIAWRFHPZDOQX-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.61, ALogP 4.14, HBA 6, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): CCOC(=O)Nc1ccc(Oc2ccccc2)c(-c2nn(C)c(=O)cc2OC)c1
InChIKey: XTNBOQGDYNPWIC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 395.42, ALogP 3.82, HBA 7, HBD 1, PSA 91.68, QED 0.68
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: ZGERREVYHVAWKQ-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 499.62, ALogP 6.29, HBA 5, HBD 2, PSA 73.91, QED 0.22
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(OC(F)F)c2)cn2ncnc12
InChIKey: IATYQAZTGQFASQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 416.32, ALogP 3.3, HBA 8, HBD 1, PSA 103.53, QED 0.51
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCCN3CCN(Cc4ccc(Br)cc4)CC3)cc2o1
InChIKey: PPBFHRUODSNVDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 511.34, ALogP 4.77, HBA 5, HBD 0, PSA 45.92, QED 0.45
Compound (SMILES): CCC(CC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(C)cc(C)nc12
InChIKey: NKDDFUXDNPNDOJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]Ro5-4864 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 365.48, ALogP 4.57, HBA 5, HBD 0, PSA 56.49, QED 0.62
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: LCYAYKSMOVLVRL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using PGE2 as substrate preincubated for 12 hrs followed by dialysis for 12 hrs and subsequent addition of NAD+ measured after 12 hrs
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 412.61, ALogP 6.18, HBA 5, HBD 1, PSA 61.97, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: FROZZNBZHYLRAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 500.57, ALogP 2.96, HBA 5, HBD 2, PSA 95.74, QED 0.52
Compound (SMILES): O=P(O)(O)C(CS)CCCCc1ccccc1
InChIKey: WYMCBVFBZXZFAG-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 274.32, ALogP 2.88, HBA 2, HBD 3, PSA 57.53, QED 0.41
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: WSTBSSVTCOSMPS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 431.41, ALogP 3.89, HBA 8, HBD 2, PSA 137.1, QED 0.35
Compound (SMILES): CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(C2C=CN(C)C=C2)N1
InChIKey: OPEZMGCSPANPJI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX-2 in rat peritoneal macrophages assessed as reduction in PGE2 production using radiolabelled-arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 332.43, ALogP 1.52, HBA 5, HBD 2, PSA 78.67, QED 0.88
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)Cc1cc(O)no1)[C@H]2C(=O)Nc1ccc(C(C)(C)C)c(F)c1
InChIKey: GSZJCGDGBYIJKI-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.52, ALogP 4.13, HBA 6, HBD 2, PSA 104.9, QED 0.57
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: BTZNOUKMCVFAKM-FKRLEHQTSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1209.51
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)c2c1CCC2
InChIKey: XIRFUFZRNKDKKD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 238.29, ALogP 2.76, HBA 3, HBD 1, PSA 48.95, QED 0.83
Compound (SMILES): CNc1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: LFUBEMFSRYUGLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 358.45, ALogP 3.3, HBA 7, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YGXHQYJKJUFSJI-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 339.4, ALogP 2.54, HBA 6, HBD 3, PSA 91.55, QED 0.64
Compound (SMILES): C/C(=C\CCP(=O)(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CO
InChIKey: HLWOIPHPTUUBHH-XDHOZWIPSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of T effector cells mediated K562 cell lysis preincubated with K562 cells for 2 hrs followed by T effector cell addition measured after 4 hrs
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 600.58, ALogP 5.43, HBA 12, HBD 1, PSA 160.96, QED 0.08
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cccc(C(=O)O)c1)C(=O)O
InChIKey: OESIHALCPHSOGD-QHGLUPRGSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.23, ALogP 0.45, HBA 5, HBD 5, PSA 158.15, QED 0.45
Compound (SMILES): COc1ccccc1Oc1ccc(-c2ccc(OC)c(C(=O)O)c2)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: WKSWUPZISVORPG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO Kynurenine Assay: Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clear bottom tissue culture plate (Matrix Technologies LLC) 125 nL of certain concentration of compound was then added to each well using ECHO liquid handling systems. The cells were incubated for 20 hours in 37° C. incubator with 5% CO2.The compound treatments were stopped by adding Trichloroacetic Acid (Sigma-Aldrich) to a final concentration at 0.2%. The cell plate was further incubated at 50° C. for 30 minute. The equal volume supernatant (20 uL) and 0.2% (w/v) Ehrlich reagent (4-dimethylaminobenzaldehyde, Sigma-Aldrich) in glacial acetic acid were mixed in a new clear bottom 384-well plate. This plate was then incubated at room temperature for 30 minute. The absorbance at 490 nm was measured on Envision plate reader.Compound IC50 values were calculated using the counts of 500 nM of a reference standard treatment as one hundred percent inhibition, and counts of no compound but DMSO treatment as zero percent inhibition.
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 498.54, ALogP 6.81, HBA 5, HBD 3, PSA 106.12, QED 0.25