lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(Nc2cc(-c3cc[n+]([O-])cc3)nc3c2C(=O)NCC3)c1
InChIKey: BQSGRKNUYOEQPY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 362.39, ALogP 2.42, HBA 5, HBD 2, PSA 90.19, QED 0.55
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1
InChIKey: GYWPUAFURSDNRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 488.88, ALogP 3.86, HBA 8, HBD 3, PSA 118.13, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: IBIQSKXQZPIHHJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 588.68, ALogP 4.43, HBA 10, HBD 3, PSA 151.33, QED 0.25
Compound (SMILES): COCCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: YSVOFKGEINMGFO-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 353.45, ALogP 0.88, HBA 6, HBD 2, PSA 100.21, QED 0.68
Compound (SMILES): CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2
InChIKey: REAVEXFBHGHERP-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 342.46, ALogP 4.62, HBA 3, HBD 2, PSA 58.2, 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)c2ccccc2F)CC[C@]314
InChIKey: DNSPBQKHWHJSPT-BOWFPTEESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 594.66, ALogP 3.51, HBA 7, HBD 1, PSA 109.52, QED 0.44
Compound (SMILES): C[N+]12CCCC1c1ccccc1CC2.[I-]
InChIKey: LOYQHWLBTCKUNI-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 188.29, ALogP 2.52, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): Cc1nc2cc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)ccc2s1
InChIKey: ZHIXNPKWUNYGDX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 448.95, ALogP 4.86, HBA 6, HBD 1, PSA 89.26, QED 0.45
Compound (SMILES): CCOC(=O)c1ccnc2[nH]ccc12
InChIKey: CKCBQXQNAUHBDX-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 190.2, ALogP 1.74, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5cccc(F)c5)C4)c3)nc2n(CC)c1=O
InChIKey: VLDWGVBCNQNAJV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 479.52, ALogP 2.37, HBA 8, HBD 1, PSA 110.81, QED 0.44
Compound (SMILES): CCN(Cc1cccs1)C(=O)COc1ccc(C)cc1O
InChIKey: XOZBZAZSYDSGNC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 305.4, ALogP 3.19, HBA 4, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): c1nc(S[C@H]2CC[C@H](N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1
InChIKey: SOISPNUZJQEUFT-QAQDUYKDSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.56, ALogP 3.59, HBA 6, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): CCOc1ccc2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3c(N)c2c1
InChIKey: WKPACPPYKONNPY-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88506
Assay: Inhibition of TAMRA-labelled WNK4 binding to recombinant rat C-terminal GST-fused SPAK (452 to 553 residues) expressed in Escherichia coli BL21 measured for 15 secs by FCS assay
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 402.41, ALogP 4.53, HBA 6, HBD 2, PSA 120.38, QED 0.29
Compound (SMILES): O=C(CCCCCCCc1nnc(-c2cccnc2)[nH]1)Nc1ccccc1-c1ccccc1
InChIKey: RWJPXLNVTFGMQW-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 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 439.56, ALogP 6.06, HBA 4, HBD 2, PSA 83.56, QED 0.28
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](CCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: JDCVOCGVPRXOHD-URAFIAKLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 317.9 nM (pChEMBL 6.5)
Descriptors: MW 1069.26
Compound (SMILES): CC(C)c1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: DEYQMFJDDXAIAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST tagged human recombinant JAK1 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 368.44, ALogP 5.6, HBA 3, HBD 3, PSA 77.59, QED 0.39
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c5ccccc5cc5ccccc45)oc23)[C@H](O)C1
InChIKey: TYEGPOQQLDRKLM-CBANFVEMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 493.56, ALogP 5.46, HBA 6, HBD 3, PSA 94.14, QED 0.29
Compound (SMILES): Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2c1C(=O)NCC2
InChIKey: ZGNLBROTMZIJBB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 411.48, ALogP 3.44, HBA 4, HBD 3, PSA 100.29, QED 0.6
Compound (SMILES): Cc1ccc(C(c2c(O)ccc3ccccc23)N2CCCC2=O)cc1
InChIKey: DFWOIMNMFISGKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 331.42, ALogP 4.57, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: IJTBFOMRKCFLIG-KTKRTIGZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.43, ALogP 1.63, HBA 4, HBD 2, PSA 95.74, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2NC[C@H](C)N(Cc3ccccc3)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: YFQSCVJHYUMPQA-ZZIBNERLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys (Dabcyl)-Arg as substrate by fluorescence assay
Measurement: Ki = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 711.88, ALogP 3.66, HBA 7, HBD 4, PSA 148.15, QED 0.17
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIKey: OKCTYMGOMCFBCK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 673.64, ALogP 8.34, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): C[C@@H]1CN(C)C[C@H](C)N1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIKey: UTALNTATWBCQKJ-KDURUIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 486.62, ALogP 3.72, HBA 9, HBD 1, PSA 89.74, QED 0.47
Compound (SMILES): Cc1ccc([C@]2(F)C[C@@H]2N)cc1
InChIKey: JEBMWAUALYWCIW-VHSXEESVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 165.21, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: PGSXLPDELYOSBW-QYPPMKSWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 908.84, ALogP 3.85, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): O=C(NCC(=O)N1CCCCC1)Nc1ccc2cnccc2c1
InChIKey: NGIFKOMPQVBRRL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 312.37, ALogP 2.37, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): COCCC(=O)N1CCN[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: ZJGKSBNPQXOWJL-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 568.56, ALogP 3.15, HBA 9, HBD 3, PSA 139.77, QED 0.31
Compound (SMILES): COc1cc(/C=C/c2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: VRXDABPPSUEEHP-SNAWJCMRSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.38, ALogP 2.39, HBA 8, HBD 2, PSA 118.4, QED 0.72
Compound (SMILES): CN(C1=CC(=O)C(=O)c2ccccc21)c1ccc(Cl)cc1
InChIKey: WKDORXZSFRPHFF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 297.74, ALogP 3.58, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)C4CC4)ccc3F)cc1CC2
InChIKey: UAHMBCCWDCKRMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 304.8 nM (pChEMBL 6.519999980926514)
Descriptors: MW 457.51, ALogP 4.61, HBA 4, HBD 3, PSA 87.3, QED 0.52
Compound (SMILES): O=C1C[C@H](c2c[nH]c3ccccc23)C(=O)N1
InChIKey: VNQNEQQYAIPCAQ-MRVPVSSYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.22, ALogP 1.3, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): CC(C)[C@@H](CC(=O)O)NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KNZGLODYRUKNDQ-VVHDBBMBSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.74, ALogP 6.04, HBA 3, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1F)c1ccc2c(c1)OCCCO2
InChIKey: FIRUTNZSCNTBEX-VXLYETTFSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 359.31, ALogP 2.66, HBA 6, HBD 1, PSA 103.06, QED 0.51
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccccc3O)c2C(N)=O)CO1
InChIKey: MUEUFQJSFAIBML-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR G551D mutant (unknown origin) expressed in HEK293 cells incubated for 10 mins in presence of forskolin measured for 2 mins by YFP halide assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 346.41, ALogP 2.66, HBA 5, HBD 3, PSA 101.65, QED 0.79
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2cc(-c3ccncc3)n[nH]2)c1
InChIKey: ZEZFDAXYOWUZPP-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 383.46, ALogP 4.01, HBA 4, HBD 3, PSA 82.7, QED 0.45
Compound (SMILES): CCc1nc2ccc(N3CCN(Cc4ncco4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: WFHKGFAJHREMJW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 1521 nM (pChEMBL 5.820000171661377)
Descriptors: MW 517.63, ALogP 5.24, HBA 9, HBD 0, PSA 65.94, QED 0.29
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CCC[C@@H]3CO)c12
InChIKey: QHWSYXQIIKGPPQ-MRVPVSSYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 258.28, ALogP 0.37, HBA 6, HBD 3, PSA 114.85, QED 0.72
Compound (SMILES): Oc1ccc(-c2c[nH]c3ncc(-c4ccc(-c5nnn[nH]5)cc4)cc23)cc1
InChIKey: XVVPNHZWUXCHJE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) using KKGRSRSRSRSRSR as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 354.37, ALogP 3.78, HBA 5, HBD 3, PSA 103.37, QED 0.46
Compound (SMILES): Cc1ccc(OC2CCN(c3c(C#N)cnc4c(C)cc(F)cc34)CC2)cn1
InChIKey: DBABCCSXOQATDX-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 co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 2065 nM (pChEMBL 5.679999828338623)
Descriptors: MW 376.44, ALogP 4.31, HBA 5, HBD 0, PSA 62.04, QED 0.68
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(N[C@H]5CC[C@H](O)CC5)ncnc43)C2)n1
InChIKey: LKVNNMPNJREALJ-LNTUMIRASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 421.51, ALogP 2.38, HBA 8, HBD 3, PSA 117.85, QED 0.58
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2(F)F.Cl
InChIKey: FQKULTHPCINDHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 444.55, ALogP 4.02, HBA 6, HBD 0, PSA 41.37, QED 0.61
Compound (SMILES): CCc1c(I)cccc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIKey: GCWJQZANTVFKSF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (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 = 1039.3 nM (pChEMBL 5.980000019073486)
Descriptors: MW 531.36, ALogP 4.87, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): CC(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)c1
InChIKey: DZXYRVRQWJMXCZ-NTEUORMPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 427.54, ALogP 5.94, HBA 3, HBD 2, PSA 60.77, QED 0.49
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)nc3)nc2n(CCC)c1=O
InChIKey: LJJLIUYPEJUKTD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 570.57, ALogP 4.22, HBA 8, HBD 1, PSA 115.11, QED 0.32
Compound (SMILES): COc1ccc(CCNc2nc(Cl)nc3ccccc23)cc1OC
InChIKey: YGCGYGXEBJIPDI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 343.81, ALogP 3.96, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): O=c1[nH]c2[nH]ncc2c2ncnn12
InChIKey: CJKZTBFQGVPLDM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 176.14, ALogP -0.71, HBA 5, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): N[C@H](CN[C@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: XFTWUNOVBCHBJR-NGJCXOISSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.26, ALogP -3.04, HBA 7, HBD 7, PSA 199.28, QED 0.2
Compound (SMILES): Clc1cc(Cl)c2c(Cc3c[nH]c4cc(Cl)cc(Cl)c34)c[nH]c2c1
InChIKey: FDGWCLHHVLNHHN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 384.09, ALogP 6.85, HBA 0, HBD 2, PSA 31.58, QED 0.38
Compound (SMILES): CC(=O)c1ccc(OCCCCCCN2CCN(c3ccccn3)CC2)cc1O
InChIKey: VKBXHCPDXZMMPQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 397.52, ALogP 3.75, HBA 6, HBD 1, PSA 65.9, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(C2c3ccccc3N(C)c3ccccc32)cc1
InChIKey: QNPLCZYEKVNAJE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.42, ALogP 4.91, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CN(C(=O)/C=C/c1cccs1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PWIAYFWDZXCTLH-VBHJYAQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-dhfr(-) cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 508.64, ALogP 3.05, HBA 7, HBD 3, PSA 93.47, QED 0.54
Compound (SMILES): COc1cc2c(cc1Oc1ccccc1)C1CCC[N+]1(C)CC2.[I-]
InChIKey: BVIIBRRPGACIEL-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 310.42, ALogP 4.33, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cn(CCc3ccccc3)nn2)C1c1c(-c2ccc(Br)cc2)noc1C
InChIKey: KFBQDAJEXXORSH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR-1 in human Caco-2 cells after 30 mins by calcein-AM dye based fluorescence assay
Measurement: IC50 = 1643 nM (pChEMBL 5.78000020980835)
Descriptors: MW 646.54, ALogP 5.79, HBA 10, HBD 1, PSA 121.37, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccnc4n3)cc2)cc1
InChIKey: BQKWFZVBJCVZBO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 6.07 nM (pChEMBL 8.220000267028809)
Descriptors: MW 505.56, ALogP 2.82, HBA 8, HBD 3, PSA 152.43, QED 0.37
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(CC#Cc4ccc(C(F)(F)F)cc4)c3)[nH]c2c1=O
InChIKey: ZPNHGDDLDAEZJU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 442.4, ALogP 2.76, HBA 6, HBD 2, PSA 101.36, QED 0.47
Compound (SMILES): Cc1ccc2ccc(C(Nc3ncccn3)c3ccc(F)cc3F)c(O)c2n1
InChIKey: KQXNRGCOVOXOLW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 378.38, ALogP 4.52, HBA 5, HBD 2, PSA 70.93, QED 0.55
Compound (SMILES): CCn1cc(-c2cc3c(-c4cccc(N5CCC[C@@H](N)C5)n4)n[nH]c3cn2)cn1
InChIKey: KBYQJTFOVSYTAY-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.0473 nM (pChEMBL 10.329999923706055)
Descriptors: MW 388.48, ALogP 2.83, HBA 7, HBD 2, PSA 101.54, QED 0.56
Compound (SMILES): Cn1c(=O)c2c3c(ccc2c2ccccc21)C(=O)C=CC3=O
InChIKey: PHWFHTYSASUUCC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 289.29, ALogP 2.63, HBA 4, HBD 0, PSA 56.14, QED 0.6
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(N4CCSCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIKey: CTSSDACOVGZMHE-IINUCZPTSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 648.12, ALogP 4.48, HBA 9, HBD 2, PSA 133.55, QED 0.28
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CC(F)(F)C3)cc1F
InChIKey: YBWCZNQRUSMBRC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.94, ALogP 4.02, HBA 6, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(OC)cc4)ccc2C)C3)ccc1C
InChIKey: HUXNTBKQZJDQER-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 1535 nM (pChEMBL 5.809999942779541)
Descriptors: MW 577.65, ALogP 5.8, HBA 7, HBD 3, PSA 128.79, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc(C(=O)N4CCCCO4)cc3)nc2)CC1
InChIKey: YHCBNYKBGJBKNA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 481.59, ALogP 4.94, HBA 6, HBD 0, PSA 81.2, QED 0.6
Compound (SMILES): O=C(N[C@H]1C[C@@H](n2cnc3c(NCc4cccnc4)ncnc32)C1)c1cccc(C(F)(F)F)n1
InChIKey: LVELIXLMLUGJEH-GASCZTMLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.44, ALogP 3.38, HBA 8, HBD 2, PSA 110.51, QED 0.45
Compound (SMILES): CC(C)Oc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4)c3F)cc12
InChIKey: MBBAKPMOYYUUIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 502.93, ALogP 4.88, HBA 5, HBD 2, PSA 96.97, QED 0.38
Compound (SMILES): N#C/N=C1\NCCc2nc(-c3ccc(F)c(F)c3)cc(Nc3cccc4ncccc34)c21
InChIKey: IYUZAUFNGUWGDQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 426.43, ALogP 4.69, HBA 5, HBD 2, PSA 85.99, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nc(C=O)cc3c2)CC1
InChIKey: XTFRBHHJAHSVNA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 408.5, ALogP 3.14, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1
InChIKey: PXOBRNUIYPGZBZ-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 302.72, ALogP 3.59, HBA 3, HBD 2, PSA 75.21, QED 0.78
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(Br)cnc2c1=O
InChIKey: VOJOCWNYPZKXBS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.29, ALogP 3.94, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C(O)c6cn(Cc7ccccc7)nn6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: INQIVGLNOUFWRG-JZQFVJAUSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 689.8, ALogP -0.62, HBA 14, HBD 9, PSA 231.24, QED 0.17
Compound (SMILES): CCCSc1nc(Sc2ccccn2)c2nnn(Cc3ccccc3)c2n1
InChIKey: SACAOHHOYBXWSV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 394.53, ALogP 4.32, HBA 8, HBD 0, PSA 69.38, QED 0.26
Compound (SMILES): Fc1cc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)ccc1NC1CC1
InChIKey: YWMQQNHTGSAUQY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 390.38, ALogP 5.08, HBA 4, HBD 1, PSA 42.22, QED 0.62
Compound (SMILES): CNC(=O)N1N=C(c2ccc(N3CC4(CCS4(=O)=O)C3)cc2)c2cc(OC(F)(F)F)ccc2C[C@@H]1C
InChIKey: RSNLDTALFBWAHD-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (67 to 152 residues) expressed in Escherichia coli preincubated for 10 mins followed by acetylated histone H4 addition after overnight by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 522.55, ALogP 3.3, HBA 6, HBD 1, PSA 91.31, QED 0.67
Compound (SMILES): Cc1cc(C)cc(-c2nc(N[C@@H]3CCOC3)c3ncn([C@@H]4O[C@H](Cn5nc(C)cc5C)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: CWUDAMBCZRRAOY-MCALZIHLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 519.61, ALogP 2.44, HBA 11, HBD 3, PSA 132.37, QED 0.35
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)c(F)c4)n[nH]c3c2)c1F
InChIKey: JILYVQBGAUYZHM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 147.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 477.52, ALogP 4.52, HBA 5, HBD 2, PSA 73.49, QED 0.44
Compound (SMILES): Fc1cc2cc[nH]c2cc1F
InChIKey: YCVSNMPGFSFANR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 153.13, ALogP 2.45, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(C[C@H](C)O)n1-c1ccc(Cl)cc1-c1ccc(F)cc1
InChIKey: BIHJWEAEDWPKFD-KRWDZBQOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (671 to 984 residues) expressed in African Green Monkey CV-1 cells assessed as inhibition of aldosterone-induced transactivation activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.04, ALogP 5.82, HBA 5, HBD 2, PSA 88.4, QED 0.31
Compound (SMILES): N#Cc1cccc(-c2ncc(C(=O)N3CCN(C(=O)c4ccc(Cl)cc4)C(c4ccc(Cl)cc4)C3)o2)c1
InChIKey: URZKCONSWSXKQN-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 531.4, ALogP 5.86, HBA 5, HBD 0, PSA 90.44, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NCc1ccccc1Cl
InChIKey: VCCZMRJGUQIBOG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 290.75, ALogP 3.38, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): Nc1ccc(-c2c[nH]c3cc(-c4cncc(O[C@H]5CC[C@H](N)CC5)n4)ccc23)c(F)n1
InChIKey: YKQNBXPMZGTHNV-SHTZXODSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant PIM1 in presence of ATP by ELISA based spectrophotometric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.48, ALogP 4.06, HBA 6, HBD 3, PSA 115.73, QED 0.43
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](NC(=O)CCC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6[C@@H](C)[C@H](C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)C[C@H]1CC
InChIKey: CXULRBRTQOWZLJ-YYUMLSQUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant full length human CETP expressed in CHO cells assessed as reduction in BODIPY-CE transfer measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 855.09, ALogP 11.44, HBA 6, HBD 2, PSA 122.24, QED 0.2
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4cnn(C5CC5)c4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: DDHNQJQDNTTYNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 484.56, ALogP 3.15, HBA 8, HBD 1, PSA 114.65, QED 0.48
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)c2)cc1
InChIKey: ZUVFJSBTHSRRGC-NBHCHVEOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 819.95, ALogP 9.72, HBA 10, HBD 1, PSA 143.53, QED 0.08
Compound (SMILES): CCCN1CCN(c2ccc(O)c3c2OCC(=O)N3)CC1
InChIKey: JNRGVRLFICIPND-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 291.35, ALogP 1.26, HBA 5, HBD 2, PSA 65.04, QED 0.82
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(S(C)(=O)=O)nc2)C3)ccc2c1COC2=O
InChIKey: AJOOFYNEBGXCFI-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 485.61, ALogP 2.49, HBA 8, HBD 1, PSA 100.04, QED 0.65
Compound (SMILES): COc1ncc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)s1
InChIKey: MEFSUICXZJQPFL-QPJJXVBHSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 436.54, ALogP 3.7, HBA 7, HBD 1, PSA 76.58, QED 0.57
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2COCCO2)cc1F
InChIKey: FBZQUICLUFAFPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.88, ALogP 2.56, HBA 7, HBD 2, PSA 89.55, QED 0.76
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=S)Nc4cccc(Br)c4)cc3)c12
InChIKey: LKDWJOBYGPKZJJ-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 = 6235 nM (pChEMBL 5.210000038146973)
Descriptors: MW 438.35, ALogP 5.5, HBA 3, HBD 3, PSA 65.63, QED 0.37
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)OCc3ccccc3Cl)c2)o1
InChIKey: WFBZMPSHVJRLOA-HAHDFKILSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 575.4, ALogP 7.11, HBA 6, HBD 1, PSA 109.41, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)OCC2CCN(Cc3ccc(Cl)cc3)CC2)ccc1O
InChIKey: SBORMRHHDDTMTD-WEVVVXLNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured at 12 secs interval for 5 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.92, ALogP 4.52, HBA 5, HBD 1, PSA 59, QED 0.53
Compound (SMILES): Cc1cc(=O)oc2c(OS(=O)(=O)c3cc(Cl)ccc3Cl)c(OS(=O)(=O)c3cc(Cl)ccc3Cl)ccc12
InChIKey: XTKWMTSRBFEQAT-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 610.28, ALogP 6.25, HBA 8, HBD 0, PSA 116.95, QED 0.19
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1cccc(/C=C/C(=O)NO)c1
InChIKey: LOVHHLJYFXKEHO-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 34.58 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.82, ALogP 2.84, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CON(C)C(=O)c1ccc(-c2csc3c(OC4CCN(C(=O)OC(C)(C)C)CC4)ncnc23)cc1
InChIKey: XAAFVXDKUWFQFI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 498.61, ALogP 4.77, HBA 8, HBD 0, PSA 94.09, QED 0.47
Compound (SMILES): Cc1cc(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)nn2C)ccc1C(N)=O
InChIKey: DIWBGPZKWMTJDG-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 391.37, ALogP 4.24, HBA 3, HBD 1, PSA 60.91, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC4CCCO4)cc3)ncc2F)c1
InChIKey: VJYBVJIHUKIUBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged full length human recombinant BTK expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 449.49, ALogP 4.79, HBA 7, HBD 3, PSA 97.4, QED 0.4
Compound (SMILES): CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: XTJRMGQWMYCVDN-OAQYLSRUSA-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 501.99, ALogP 6.04, HBA 6, HBD 3, PSA 105.24, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCO
InChIKey: OIHFRADBCLGBTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR T790M/L858R double mutant (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 498.59, ALogP 4.35, HBA 8, HBD 3, PSA 104.54, QED 0.29