lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)cc2)cc1
InChIKey: FGUMAGUMQGZTJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-His tagged human p38alpha expressed in Escherichia coli assessed as reduction in ATF2 phosphorylation measured after 60 mins by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 578.67, ALogP 7.13, HBA 7, HBD 3, PSA 100.94, QED 0.13
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC1=NNCCN12
InChIKey: QVMUQQQYQHYSBY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 542.07, ALogP 4.48, HBA 10, HBD 3, PSA 120.84, QED 0.4
Compound (SMILES): CCOC(=O)c1c2c3ccccc3c3ccccc3c2cc2[n+]1CCc1ccccc1-2
InChIKey: DIVJVPWHSSAIPN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63009
Assay: Inhibition of rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia coli BL21(DE3) using biotinylated H4 peptide (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by microbeta counting method
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 404.49, ALogP 5.83, HBA 2, HBD 0, PSA 30.18, QED 0.21
Compound (SMILES): Clc1cccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: VXUXCJFYGBZUNA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of re-uptake of [3H]-NE at human NET expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 395.94, ALogP 4.34, HBA 5, HBD 0, PSA 46.84, QED 0.6
Compound (SMILES): N[C@@H](CCP(=O)(O)[C@H](O)c1cc(F)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: XLCBJZCNPXZIGH-CPCISQLKSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 352.21, ALogP 0.5, HBA 7, HBD 5, PSA 184.22, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(-c2n[nH]c(NCc3c(F)cccc3Cl)n2)c1
InChIKey: YFVRNHCFDWIILZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human N-terminal His-tagged BTK expressed in bacmid transfected Sf21 insect cells using TK-substrate-biotin after 40 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.8, ALogP 4, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): COc1ccc(OC[C@H]2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Cl)c2)cc1
InChIKey: UDKWTIUVZOIYNA-SANMLTNESA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D 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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 482.05, ALogP 6.49, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): O=c1cc(OCc2ccccn2)nc2n1[C@H](Cc1ccccc1)COC2
InChIKey: XKJJEWUEROCSMU-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 349.39, ALogP 2.53, HBA 6, HBD 0, PSA 66.24, QED 0.71
Compound (SMILES): Cn1c(SCCCN2CCC3(CC2)CCN(c2cccc(Cl)c2Cl)CC3)nnc1-c1ccccc1
InChIKey: YCQKBDMLGQENAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 7501 nM (pChEMBL 5.119999885559082)
Descriptors: MW 530.57, ALogP 6.65, HBA 6, HBD 0, PSA 37.19, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCOC[C@@]3(C)C(=O)NO)cc2)c2ccccc2n1
InChIKey: AKDFMUYQSXECQD-ISKFKSNPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 1923 nM (pChEMBL 5.71999979019165)
Descriptors: MW 485.56, ALogP 2.7, HBA 7, HBD 3, PSA 126.85, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NCC(=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: DKENAONXZOBIFG-MPVJKSABSA-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 = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 3080.5
Compound (SMILES): CCCCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCCCC)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: JWUVGHBLCYGPNK-YJYVSZKDSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 690.8, ALogP -2.03, HBA 18, HBD 8, PSA 259.46, QED 0.07
Compound (SMILES): CSCC[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1C
InChIKey: LVYPMNORORECSI-VLGXOXMCSA-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 833.03, ALogP 0.92, HBA 9, HBD 9, PSA 265.17, QED 0.06
Compound (SMILES): CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: GAXJUWTXAZDKOF-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 by ITC method
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.52, ALogP 6, HBA 2, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): O=C(CS)NCCCCCCn1ccc2cc(Cl)c(Cl)cc21
InChIKey: RUPZSINFMRLOFZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 359.32, ALogP 4.55, HBA 3, HBD 2, PSA 34.03, QED 0.53
Compound (SMILES): CCCCCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: MGPXSHULZYFTFE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 392.46, ALogP 3.06, HBA 7, HBD 0, PSA 70.53, QED 0.45
Compound (SMILES): Cc1c(C(=O)c2nocc2C(=O)c2ccccc2)cnn1-c1ccccc1
InChIKey: LZANUNYZIUOJOV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 357.37, ALogP 3.63, HBA 6, HBD 0, PSA 77.99, QED 0.51
Compound (SMILES): CCN(CC)CCn1c(I)c(Cl)c2c(Cl)cc(C(N)=O)nc21
InChIKey: GHHXRRBAWPYQTC-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.13, ALogP 3.39, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
InChIKey: FXMTXJFKJPXBGJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) after 120 mins by liquid scintillation counting method
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 467.49, ALogP 5.27, HBA 6, HBD 1, PSA 76.87, QED 0.29
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccc(F)nc4)cc3)c(N)c2c1C
InChIKey: HAXLKQVEMGYHPJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 407.47, ALogP 4.02, HBA 6, HBD 2, PSA 93.79, QED 0.5
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJUWOYISGCBYSL-GNDHHEKASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]-NDP-MSH from mouse melanocortin receptor 1 expressed in HEK293 cell mebranes incubated for 1 hr by automatic gamma counting method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 949.13, ALogP -1.14, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(C)c1=O
InChIKey: BMVCSXFOQPYKKC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 (130 to 259 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 353.4, ALogP 2.52, HBA 5, HBD 1, PSA 91.96, QED 0.78
Compound (SMILES): O=C(CCCCCCNc1ncnc2ccc(Cl)cc12)NO
InChIKey: IFAGDMOAFJBJDT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 322.8, ALogP 3.15, HBA 5, HBD 3, PSA 87.14, QED 0.39
Compound (SMILES): Cc1ccccc1CS(=O)(=O)n1c(=O)[nH]c2ccc(Cl)cc21
InChIKey: WCTJWSITQMXFGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase L100I mutant assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 >= 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 336.8, ALogP 2.67, HBA 4, HBD 1, PSA 71.93, QED 0.8
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccc(N(C)C)cc2)CC[C@]314.Cl
InChIKey: JKHKBHOHBSHKJM-ONSBMKPESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 619.74, ALogP 3.44, HBA 8, HBD 1, PSA 112.76, QED 0.4
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(NC(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: NFPLNVHZOHUOCQ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.61, ALogP 5.01, HBA 6, HBD 2, PSA 76.63, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC4CCN(C)CC4)nc32)cc1
InChIKey: UUUHFSHCUKCDPM-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 603.12, ALogP 5, HBA 9, HBD 2, PSA 110.61, QED 0.24
Compound (SMILES): COc1cccc(-c2ccc3c(c2)[C@@H]2CCN(Cc4ccccc4)[C@@H]3C2)c1
InChIKey: DLPCNLBLTYEROQ-PXDATVDWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 355.48, ALogP 5.8, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): COc1ccccc1CNc1nc(N)nc2[nH]c3ccc(O)cc3c12
InChIKey: YPSPRZBLDKBSHL-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 335.37, ALogP 3.02, HBA 6, HBD 4, PSA 109.08, QED 0.46
Compound (SMILES): FC(F)(F)c1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: XZQBJKPCLITHDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 490.56, ALogP 4.52, HBA 9, HBD 3, PSA 90.89, QED 0.46
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(OC2CCCCC2)c1)C(=O)O
InChIKey: CSFKOBNCFWCABB-VWLOTQADSA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 579.58, ALogP 4.39, HBA 9, HBD 3, PSA 163.84, QED 0.14
Compound (SMILES): CN(c1nc(N)nc2[nH]cc(C#N)c12)C1CCCCC1
InChIKey: CFHOZKQETSTKPP-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.34, ALogP 2.18, HBA 5, HBD 2, PSA 94.62, QED 0.87
Compound (SMILES): COC(CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)c1ccccc1
InChIKey: CYJVECUASMVXNS-FCSVXRKUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from DOR in rat brain membranes by liquid scintillation counting analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 351.49, ALogP 4.3, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): O=C(NC[C@]1(O)CO[C@H](CN2C(=O)c3ccccc3C2=O)[C@H]1O)c1ccnnc1
InChIKey: DJRZIPMZPWPWFS-CLCXKQKWSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity cotreated with vancomycin for 24 hrs
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 398.38, ALogP -1.01, HBA 8, HBD 3, PSA 141.95, QED 0.54
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCNC3)nc21
InChIKey: GPXCDUCDIFDAGL-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 386.89, ALogP 3.16, HBA 8, HBD 4, PSA 105.71, QED 0.5
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: GIHQTCMYTBFHSM-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated ERK2 levels
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.95, ALogP 3.59, HBA 6, HBD 3, PSA 103.37, QED 0.49
Compound (SMILES): COn1c(=O)[nH]c2cc(Cl)ccc2c1=O
InChIKey: RWUFCTKHARAOGA-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 by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 226.62, ALogP 0.4, HBA 4, HBD 1, PSA 64.09, QED 0.77
Compound (SMILES): COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
InChIKey: DKOZNISSKWTTSU-JTQLQIEISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Enzymatic DELFIA Assay: Protocol B: To begin the assay, 45 μL of reaction mixture containing 20 mM HEPES pH=7.5, 5 mM MgCl2, 0.0025% Brij-35, 600 μM ATP, 228 μM phosphorylated recombinant human IRAK4 kinase domain (aa 154-460; GenBank ID AF445802) were aliquoted into Ultra-Clear Polypropylene, 96-well, U-Bottom Plates (Corning Life Sciences). 5 μL of test compound from the dose-response plate was added to the reaction mixture and incubated for 15 minutes at room temperature. Then 50 μL of 20 mM HEPES pH=7.5, 5 mM MgCl2, 0.0025% Brij-35, 600 μM ATP, and 400 nM ERM-biotinylated peptide (AGAGRDKYKTLRQIR) were added to start the reaction. The reaction was incubated for 90 minutes at room temperature and stopped by the addition of 25 μL 0.5M EDTA.100 μL of the reaction mixture was transferred to a streptavidin coated detection plate (EvenCoat Streptavidin Coated Plates, 96-Well, R&D Systems) and incubated for 30 minutes at room temperature. The plates were washed 4 times with 100 μL per well of PBS containing 0.05% Tween-20. Plates were then incubated with 50 μL per well of antibody cocktail of Anti-pERM antibody (Cell Signaling Technology) diluted 1:5000, plus Anti-Rabbit IgG EuN1 at 0.242 μg/ml (Perkin-Elmer Life Sciences) in a solution of 10 mM MOPS pH=7.5, 150 mM NaCl, 0.05% Tween-20, 0.02% NaN3, 1% BSA, 0.1% Gelatin for 45 minutes. The plates were washed 4× with 100 μL per well of PBS containing 0.05% Tween-20. Then 100 μL per well of DELFIA Enhancement Solution were added to the plate and then read on an EnVision Model 2103 using a 340 nm excitation wavelength and a 665 nm emission detection.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 315.33, ALogP 1, HBA 5, HBD 2, PSA 103.54, QED 0.86
Compound (SMILES): CCc1nc2ccc(C3CCN(CC(=O)N4CCCC4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: JJGWEMFKSXSRRS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 546.72, ALogP 5.73, HBA 7, HBD 0, PSA 56.98, QED 0.3
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(F)cccc2c(=O)n1-c1cc[nH]n1
InChIKey: MSTSSWHOYVJCBR-QMMMGPOBSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 441.38, ALogP 2.6, HBA 9, HBD 3, PSA 151.19, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
InChIKey: MWOKMLSFCBABLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-CD3/anti-CD28-mediated IFNgamma production preincubated for 1 hr followed by anti-CD3/anti-CD28 activation measured after overnight incubation by AlphaLisa assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 476.46, ALogP 2.98, HBA 7, HBD 1, PSA 106.06, QED 0.62
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(NCCO)cnc3-c3cc(F)ccc3O)cc12
InChIKey: XBRPPAQWEPQQQL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.41, ALogP 3.85, HBA 5, HBD 4, PSA 94.06, QED 0.42
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1cc(F)cc3c1OCOC3)CC(=O)N2
InChIKey: GGHNDEIHCIKSNC-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 451.42, ALogP 2.45, HBA 9, HBD 2, PSA 129.07, QED 0.48
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccc(Cl)cc5F)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: UZFDWTZKFFINRX-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 510.32, ALogP 1.88, HBA 12, HBD 3, PSA 148.92, QED 0.33
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccc(O)cc1
InChIKey: SHHQWGKVMGUKGJ-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 433.86, ALogP 3.16, HBA 9, HBD 3, PSA 142.74, QED 0.44
Compound (SMILES): c1ccc(CN2CCC(Nc3cccc(-c4nc5ccc(OCCCN6CCCC6)cc5o4)c3)CC2)cc1
InChIKey: MZXYYKFMCJEETH-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC assessed as inhibition of CpGA-induced IFN-alpha production after 18 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 510.68, ALogP 6.44, HBA 6, HBD 1, PSA 53.77, QED 0.25
Compound (SMILES): CN(C)Cc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F
InChIKey: COYGMPIGIAMZNG-AWEZNQCLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.39, ALogP 2.69, HBA 4, HBD 1, PSA 41.62, QED 0.93
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QWURMRGVLKFRLR-LVZGGATPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b 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 958.13, ALogP -3.63, HBA 14, HBD 11, PSA 390.58, QED 0.06
Compound (SMILES): NC(N)=Nc1ccc(I)cc1
InChIKey: JMWQDIKJRCJGMY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptake of substrate [3H]MPP+ after 1 min by liquid scintillation counting method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 261.07, ALogP 1.2, HBA 1, HBD 2, PSA 64.4, QED 0.45
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4c3OC(F)(F)O4)CC1)CCCC2O
InChIKey: UZUKFTSIGCBYIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 448.47, ALogP 2.07, HBA 8, HBD 1, PSA 80.06, QED 0.77
Compound (SMILES): O=C(O)C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: BFKIYQUSVKQSKK-AWEZNQCLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.31, ALogP 2.32, HBA 3, HBD 2, PSA 78.76, QED 0.91
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: OEHPVIGCCMASHI-RACKDBBVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 806.71, ALogP 1.48, HBA 6, HBD 6, PSA 203.81, QED 0.07
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)cs2)c1
InChIKey: COZSHMVZWUUCPG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.51, ALogP 4.75, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): CON=C1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: IIBVIRHVUVVPBQ-UUYOSTAYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 446.96, ALogP 4.34, HBA 7, HBD 2, PSA 92.68, QED 0.62
Compound (SMILES): O=C1COc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2N1
InChIKey: NQUFJLNBHRSFTR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 437.5, ALogP 2.35, HBA 8, HBD 2, PSA 91.57, QED 0.43
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2ccc(F)c(Cl)c2)cc1
InChIKey: OPGSIFXARDWEQX-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D 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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 497.99, ALogP 6.48, HBA 4, HBD 0, PSA 48, QED 0.36
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCCO2)cc1F
InChIKey: XPZJAEZVONHCRC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 391.88, ALogP 3.33, HBA 6, HBD 2, PSA 80.32, QED 0.79
Compound (SMILES): CCn1nc(-c2cccc3cccnc23)cc1-c1cccnn1
InChIKey: SCYXHAYGJJEJTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 301.35, ALogP 3.58, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2c2ccccc2)cc1
InChIKey: UBKCMPKCMMEDIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 424.48, ALogP 2.53, HBA 5, HBD 3, PSA 120.93, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N1)C(=O)O
InChIKey: XSBDQCAGBRWCLH-HMBSKZQMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at EYFP-fused human MC5R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 >= 809 nM (pChEMBL 6.0920000076293945)
Descriptors: MW 996.17, ALogP -3.99, HBA 16, HBD 14, PSA 414.33, QED 0.03
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccccc12
InChIKey: AVJRYXYYXOTLJT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT V559D/T670I double mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 557.62, ALogP 5.54, HBA 5, HBD 2, PSA 74.49, QED 0.32
Compound (SMILES): Nc1cccc(-c2n[nH]c(NCc3c(F)cccc3Cl)n2)c1
InChIKey: SHCJFEFQZWRVRD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of His-tagged full length recombinant human LCK expressed in baculovirus expression system using TK-substrate-biotin after 40 mins by HTRF assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 317.76, ALogP 3.46, HBA 4, HBD 3, PSA 79.62, QED 0.64
Compound (SMILES): Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)NO)C2=O)c(C)c2c1OC(C)(C)C2
InChIKey: USLCBPDHVOKKBA-LJAQVGFWSA-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 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 702.88, ALogP 4.84, HBA 8, HBD 5, PSA 173.28, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)cccc2F)cc1
InChIKey: JNEYBCFAVQEAHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 327.31, ALogP 2.26, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)cc1[N+](=O)[O-]
InChIKey: FZJIFCWNSZSYGZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Androgenic activity at human androgen receptor expressed in African green monkey CV-1 cells assessed as increase in interaction between VP16-fused AR-NTD and GAL4-fused AR-LBD after 17 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.22, ALogP 2.18, HBA 5, HBD 1, PSA 92.09, QED 0.65
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1
InChIKey: MIFCTDCDIAKSQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 411.54, ALogP 3.7, HBA 9, HBD 2, PSA 88.09, QED 0.63
Compound (SMILES): CC(=O)[O-].Cc1nc(N(C)C(=O)Cc2ccc(-c3cccc[n+]3C)cc2)sc1S(N)(=O)=O
InChIKey: PALPVUYVWHUXSQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 417.54, ALogP 1.8, HBA 5, HBD 1, PSA 97.24, QED 0.64
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)N(C2CCN(C(=O)/C=C/CN(C)C)CC2)C(=O)N(c2c(Cl)c(OC)cc(OC)c2Cl)C3)cc1
InChIKey: USRVMHONXWVKPD-VOTSOKGWSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 670.6, ALogP 5.61, HBA 9, HBD 1, PSA 112.6, QED 0.28
Compound (SMILES): O=C(O)C(F)(F)F.[N-]=[N+]=NCCSSCCn1cc(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)nn1
InChIKey: UUZUZLNDXNAKTF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 510.09, ALogP 4.57, HBA 9, HBD 1, PSA 120.01, QED 0.1
Compound (SMILES): Cc1cncc(-c2cc(Nc3nn(C)cc3Cl)nc3[nH]cc(C#N)c23)c1
InChIKey: DPSHDPNZBSWBMI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human wild type LRRK2 phosphorylation at ser935 expressed in BacMam transduced HEK293 cells after 48 hrs by in-cell Western assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 363.81, ALogP 3.94, HBA 6, HBD 2, PSA 95.21, QED 0.57
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: BENOEPUDOPGLCP-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 483.54, ALogP 3.77, HBA 5, HBD 2, PSA 108.83, QED 0.62
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIKey: OQNGITUNHHCSOA-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 311.35, ALogP 1.83, HBA 6, HBD 2, PSA 105.96, QED 0.9
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1
InChIKey: WTCSNHGGDSKNJP-INIZCTEOSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 536.52, ALogP 0.69, HBA 8, HBD 3, PSA 148.59, QED 0.28
Compound (SMILES): C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)c2cccc(=O)[nH]2)CO1
InChIKey: QYDASSGXBXGRBS-CKJXQJPGSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of proteasome beta1 in human MOLT4 cell lysate after 1 hr by ELISA
Measurement: IC50 = 46353 nM (pChEMBL 4.329999923706055)
Descriptors: MW 413.43, ALogP -0.45, HBA 6, HBD 4, PSA 140.89, QED 0.41
Compound (SMILES): CCN(CCCCNC(=O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: WHDUCSUAYGOQMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 590.67, ALogP 4.99, HBA 9, HBD 2, PSA 119.7, QED 0.18
Compound (SMILES): Cc1ccccc1CN1C(=O)CCc2cc3cc(c21)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: QVZYMLHIWNRHJH-AXJLXYLLSA-N
Target: Zinc finger and BTB domain-containing protein 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05516
Assay: Inhibition of GAL4 DNA binding domain fused PLZF 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 601.11, ALogP 4.82, HBA 9, HBD 2, PSA 104.46, QED 0.32
Compound (SMILES): COc1ccc(C(=O)NCC2NCCc3ccccc32)cc1
InChIKey: KJYQFHHIRGUKJA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 296.37, ALogP 2.31, HBA 3, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCOCCOCCCCc2ccccc2)C1
InChIKey: FEPLZHWENCAUEC-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.56, ALogP 3, HBA 6, HBD 1, PSA 57.42, QED 0.46
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCC[C@H]3N)nc21
InChIKey: ZYDSDRZMIWGATN-HZPDHXFCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using substrate ERMRPRKRQGSVRRRV in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: HSFPZMRAUNIRNW-HBZIHMIASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHOK1 cells assessed as induction of beta-galactosidase-tagged beta-arrestin2 recruitment incubated for 90 mins by PathHunter enzyme complementation assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 3449.88
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3c[nH]c4ccccc34)n2)nc1C1(c2ccccc2)CC1
InChIKey: DSAKLJIMKNEYQI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.48, ALogP 4.08, HBA 6, HBD 2, PSA 98.3, QED 0.47
Compound (SMILES): c1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1
InChIKey: RZOADIXHLRCHRK-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 0.74, HBA 6, HBD 1, PSA 62.64, QED 0.81
Compound (SMILES): CN(C)c1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1
InChIKey: SYHMYZCWRIEYOI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 320.44, ALogP 3.22, HBA 4, HBD 2, PSA 54.18, QED 0.68
Compound (SMILES): CCc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O
InChIKey: SEXPETNWHMVOEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human Carbonic anhydrase 5A assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 416.53, ALogP 2.62, HBA 6, HBD 1, PSA 106.25, QED 0.66
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccccc4N4CCOCC4)cc3)c12
InChIKey: FXBQRSRNAXVLTL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 36890 nM (pChEMBL 4.429999828338623)
Descriptors: MW 428.5, ALogP 4.41, HBA 5, HBD 3, PSA 95.17, QED 0.45
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCCNC(C)(C)C(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FRAARXHCEYBPNC-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Human SGLT1 Inhibition Assay: Human sodium/glucose co-transporter type 1 (SGLT1; accession number NP_000334; GI: 4507031) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT1-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT1-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT1 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT1 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were also added to cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 599.84, ALogP 2.89, HBA 8, HBD 4, PSA 105.5, QED 0.29
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3C3CCC3)ccn2)c1
InChIKey: PNBWTGHSYHDHRR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 435.55, ALogP 5.34, HBA 6, HBD 3, PSA 91.93, QED 0.33
Compound (SMILES): Cc1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)C[C@H]1CC2
InChIKey: RPOUYGHOBYCUHS-KOSHJBKYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 541.69, ALogP 3.98, HBA 10, HBD 1, PSA 100.88, QED 0.36
Compound (SMILES): O=C(NCCc1cccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCCc5cccs5)cnc34)cccc2c1
InChIKey: ZXYPACVVZOCLGB-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in beta5 inhibitor MG132 pretreated human HeLa cells expressing UbG76V-GFP assessed as reduction in UbG76V-GFP degradation rate by fluorescence microscopic method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 626.85, ALogP 7.65, HBA 8, HBD 2, PSA 83.98, QED 0.14
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2cc(C#N)ccc21
InChIKey: JWKONLKXWPCOJF-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human HT-29 cells assessed as decrease in TNFalpha/AT-406/zVAD-FMK-induced MLKL phosphorylation at S358 residue preincubated for 30 mins followed by TNFalpha/AT-406/zVAD-FMK addition measured after 6 hrs by WES assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 461.91, ALogP 2.88, HBA 6, HBD 0, PSA 91.46, QED 0.6