lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1OC(c2ccc(F)cc2)CN1c1cccc(Cl)c1
InChIKey: WCEVDLJTVKJBSG-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 291.71, ALogP 4.18, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2F
InChIKey: VKNIGNGTZIYLFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 426.56, ALogP 3.94, HBA 6, HBD 0, PSA 41.37, QED 0.63
Compound (SMILES): CC(=O)c1c(O)c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c1O
InChIKey: PUFVTIYJMOUQOF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.65, ALogP 6.52, HBA 8, HBD 6, PSA 155.52, QED 0.15
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NCCCC)c(=O)c2c(C)cccc21
InChIKey: WJZNWBXIAMFKPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 467.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 359.47, ALogP 2.58, HBA 5, HBD 1, PSA 73.1, QED 0.7
Compound (SMILES): CN1CCN(c2nc(N3CCOCC3)c3sc(CO)cc3n2)CC1
InChIKey: ONYUTRBXTXRRQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 349.46, ALogP 0.77, HBA 8, HBD 1, PSA 64.96, QED 0.88
Compound (SMILES): c1ccc(OCC2CN(Cc3c[nH]c4ccccc34)CCO2)cc1
InChIKey: HVYFBECSQURUQP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 322.41, ALogP 3.45, HBA 3, HBD 1, PSA 37.49, QED 0.78
Compound (SMILES): CCN(Cc1csc(C)n1)C(C)c1cccc(O)c1
InChIKey: UCNSEHXGZHNSQW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 276.4, ALogP 3.74, HBA 4, HBD 1, PSA 36.36, QED 0.9
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2c[nH]c(Cc3ccccc3)n2)COc2ccccc21
InChIKey: BHGNGKHGBLRBON-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.42, ALogP 2.15, HBA 4, HBD 2, PSA 87.32, QED 0.73
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C)cs1
InChIKey: FZCPDWWAPWDXCR-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 527.69, ALogP 5.37, HBA 7, HBD 0, PSA 70.81, QED 0.34
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)OCCO2
InChIKey: OAYGXXRNERUMAL-LMKMVOKYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human PBMC assessed as inhibition of LPS induced TNF alpha release preincubated for 45 mins followed by LPS addition measured after 18 hrs by ELISA
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 511.5, ALogP 5.22, HBA 6, HBD 1, PSA 74.61, QED 0.37
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccc(C(F)(F)F)cc3)n2n1
InChIKey: IZURDRXMCYDUFB-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.34, ALogP 3.6, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): Nc1nccc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)n1
InChIKey: MLLQJNIKDWEEFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human recombinant GST-fused VEGFR1 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 424.38, ALogP 5.28, HBA 5, HBD 2, PSA 90.13, QED 0.47
Compound (SMILES): CCCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: NKRNUYLZAXRLJU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 387.53, ALogP 3.76, HBA 7, HBD 2, PSA 71.54, QED 0.63
Compound (SMILES): COCCN(C)C(=O)c1ccc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)cc1C
InChIKey: KQHCGLJNNIZVTR-NOZRDPDXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 441.59, ALogP 3.69, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1Cl
InChIKey: FHFKMBKXODPUFW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) by HTRF method
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 458.85, ALogP 4.75, HBA 5, HBD 3, PSA 106.34, QED 0.46
Compound (SMILES): CC1C=C(c2ccnc(-n3ccn4c5c(cc4c3=O)CCCC5)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)cc2)C1=O
InChIKey: VENUYTMBARZYHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 632.77, ALogP 3.98, HBA 10, HBD 2, PSA 104.34, QED 0.32
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N4CCCCC4)ccc3n2CCC(C)C)cc1
InChIKey: BHCDORRJLFLVSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: Ki = 384.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 433.6, ALogP 5.7, HBA 4, HBD 0, PSA 47.36, QED 0.46
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2cc(OCc3ccccc3)ccc21
InChIKey: BZTJRVCNFPFWRS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant human full length GST-tagged CDC25C expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 382.37, ALogP 4.46, HBA 5, HBD 0, PSA 73.58, QED 0.39
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: KWZVERCJPVMJMB-SANMLTNESA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 513.6, ALogP 3.09, HBA 5, HBD 5, PSA 124.35, QED 0.2
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)NC(=O)N(Cc1cccc(OC)c1OC)C2
InChIKey: FBKWXZOIJBUPRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay
Measurement: Ki = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 423.45, ALogP 1.84, HBA 7, HBD 2, PSA 129.42, QED 0.69
Compound (SMILES): Cc1ccc(-c2cnc(N)c(-c3cnn(C)c3)c2)cc1
InChIKey: JBNFPUPGGQWNBG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus preincubated for 30 mins followed by fluorescein-LRRKtide substrate addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 264.33, ALogP 3.04, HBA 4, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OC1CCCC1)CC(=O)N2
InChIKey: ZYVFCYREQNVWLK-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human 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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.39, ALogP 2.19, HBA 7, HBD 2, PSA 110.61, QED 0.75
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: HQPOHZILTINXAI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 480, ALogP 6.34, HBA 4, HBD 0, PSA 48, QED 0.38
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(NC(=O)c4cccc(N)c4)cc3)c2)n1C
InChIKey: MJUMMJXVFYUVJS-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 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 524.63, ALogP 6.59, HBA 7, HBD 3, PSA 97.86, QED 0.16
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n([C@H]3CCCNC3)c2n1
InChIKey: DAGZBPRGFBEYDJ-VIFPVBQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 353.25, ALogP 3.24, HBA 4, HBD 2, PSA 72.94, QED 0.89
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cc(C#CCN(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: VAEQURLTVRZWMG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 566.65, ALogP 6.28, HBA 7, HBD 0, PSA 42.76, QED 0.18
Compound (SMILES): Oc1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: JBOCXWYPXHSPIZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 314.35, ALogP 4.14, HBA 5, HBD 2, PSA 70.93, QED 0.59
Compound (SMILES): CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCC(C)C)cc1
InChIKey: CCFZFGYTYAHOAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.45, ALogP 4.98, HBA 5, HBD 0, PSA 70.19, QED 0.42
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN1CCNCC1.Cl.Cl.Cl
InChIKey: LQJROWQHWSAGIL-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.46, ALogP 1.42, HBA 6, HBD 3, PSA 79.1, QED 0.63
Compound (SMILES): C[C@H]1CCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)nn1
InChIKey: SUOCLMQEGPMEFT-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 431.52, ALogP 1.7, HBA 8, HBD 0, PSA 88.1, QED 0.72
Compound (SMILES): COc1cccc(-c2cc(C[C@H](CP(=O)(O)[C@@H](N)CCc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)on2)c1
InChIKey: WWZWLDVQUBJSGD-TZFWCWEWSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 604.64, ALogP 3.91, HBA 7, HBD 4, PSA 170.77, QED 0.15
Compound (SMILES): O=c1cc(OCc2cccc(Cl)c2)nc2n1CCOC2
InChIKey: QXRWVCAOQFLDKQ-UHFFFAOYSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 292.72, ALogP 2.01, HBA 5, HBD 0, PSA 53.35, QED 0.87
Compound (SMILES): Cc1[nH]nc(O)c1C(c1ccc(OCc2ccncc2)cc1)c1c(O)n[nH]c1C
InChIKey: HSQRCMCFCODCBI-UHFFFAOYSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15528
Assay: Inhibition of human CYP27B1 expressed in Escherichia coli assessed as reduction in hydrolase activity incubated for 25 mins using Adx, AdR and 1,25(OH)2D3
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 391.43, ALogP 3.32, HBA 6, HBD 4, PSA 119.94, QED 0.4
Compound (SMILES): Oc1ccc(-c2cc3cc(O)cc(O)c3[se]2)cc1
InChIKey: NXNJSGIETCZVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.19
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QKYQDOVWDSQOGH-BESZUINWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1125.31
Compound (SMILES): C1CC(C23CC4CC(CC(C4)C2)C3)CCN1
InChIKey: ORGZLVBPZPBUEU-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus A/Udorn/72 amantadine-resistant M2 proton channel V27A mutant expressed in Xenopus laevis oocytes at pH 5.5 after 2 mins at -20 mV holding potential by two-electrode voltage clamp assay relative to control
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 219.37, ALogP 3.2, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CCOC(CN)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: IRJPFDIPVFCWOH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 422.45, ALogP 1.42, HBA 9, HBD 1, PSA 132.43, QED 0.63
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-n3ccnc3)sc12
InChIKey: HGLYSFXUKFDLND-JTQLQIEISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 342.43, ALogP 1.74, HBA 7, HBD 3, PSA 97.86, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1
InChIKey: MWBNPBNXIXNYRM-ROMGYVFFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 713.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 453.95, ALogP 3.57, HBA 4, HBD 1, PSA 92.83, QED 0.62
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: BXCNYNPQLGXJGR-MEWJZHJYSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 752.67, ALogP 1.08, HBA 16, HBD 6, PSA 201.26, QED 0.08
Compound (SMILES): CCCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: PLBHVOJLFQGHAQ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of human DCN1-mediated cullin neddylation assessed as reduction in transfer of fluorescein-5-maleimide-tagged NEDD8 from N-terminally acetylated human UBE2M to CUL2-CTD measured for 10 sec by pulse-chase assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 463.5, ALogP 5.34, HBA 4, HBD 1, PSA 54.04, QED 0.63
Compound (SMILES): O=C1COc2ccc(CNC(=O)c3nc4scc(CCc5ccccc5)c4c(=O)[nH]3)cc2N1
InChIKey: CSGNSDMLNGXHMQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 catalytic domain (104 to 274 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.52, ALogP 3.03, HBA 6, HBD 3, PSA 113.18, QED 0.41
Compound (SMILES): COc1cc2nc(NCCCCC(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: PZFSXMLFZTZWAI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 415.58, ALogP 4.39, HBA 7, HBD 2, PSA 71.54, QED 0.56
Compound (SMILES): Cc1nc(C)c(/C=C2\CN(C(C)C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)nc1C
InChIKey: ZRHLQGZAZUHZHX-VDEHPEQNSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly preincubated with enzyme followed by GTP addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.55, ALogP 3.88, HBA 6, HBD 0, PSA 71.87, QED 0.72
Compound (SMILES): Cc1ccc(-c2[nH]c3ccc(NC(=O)C(F)(F)F)cc3c(=O)c2-c2ccc(C)cc2)cc1
InChIKey: SRGUHRCIZYWNIM-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 436.43, ALogP 5.98, HBA 2, HBD 2, PSA 61.96, QED 0.42
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(I)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: SBTNHBPBMKICGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 605.89, ALogP 4.87, HBA 3, HBD 1, PSA 100.48, QED 0.26
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: YMHVLTFYXPZXNN-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97571
Assay: Inhibition of calpain-1 in rat hippocampal slices assessed as prevention of NMDA-induced spectrin cleavage preincubated for 30 mins followed by NMDA addition measured after 5 hrs by Western blot analysis
Measurement: IC50 = 5179 nM (pChEMBL 5.289999961853027)
Descriptors: MW 507.47, ALogP 3.35, HBA 6, HBD 2, PSA 119.97, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC4CC(=O)N(c5ccc(C(F)(F)F)cc5)C4)no3)nc2n(CCC)c1=O
InChIKey: JXBFQNLEXOSTHP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine receptor A1 expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 560.53, ALogP 3.81, HBA 9, HBD 1, PSA 128.25, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
InChIKey: KSYRLJMOCSMZPY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 212.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 439.43, ALogP 4.49, HBA 6, HBD 1, PSA 76.87, QED 0.37
Compound (SMILES): O=C(C1CCN(c2cc(Oc3cccc(F)c3F)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: FJUWCHUKTODTLJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 450.49, ALogP 4.35, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C(C)=O)CC5)cc4)n[nH]c3c2)c1F
InChIKey: URZRQIDVBBEEHP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 505.53, ALogP 4.44, HBA 5, HBD 2, PSA 90.56, QED 0.42
Compound (SMILES): O=C(COc1ccc2cc(C(=O)Nc3ccc(F)cc3)ccc2c1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: ZKCZWJVLGKHHAV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5B SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 620.42, ALogP 3.87, HBA 7, HBD 6, PSA 200.95, QED 0.13
Compound (SMILES): O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCC1
InChIKey: SCIXFRYGPQRGRB-XMSQKQJNSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 472.99, ALogP 4.37, HBA 5, HBD 0, PSA 58.56, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: SJOQDGYJJVWVGL-IVDSFYENSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 1715
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4ccc(Cl)cc4Cl)cc3)cc2n1
InChIKey: JXZUQLGBYDHSAH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 164.35 nM (pChEMBL 6.78000020980835)
Descriptors: MW 440.36, ALogP 5.99, HBA 4, HBD 3, PSA 75.86, QED 0.34
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1ccccc1C#N)CC(=O)N2
InChIKey: MRFJODVNCAZBSQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human 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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.4, ALogP 2.32, HBA 8, HBD 2, PSA 134.4, QED 0.54
Compound (SMILES): O=c1cc(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OCc3cccc(COc4cc(OS(=O)(=O)[O-])cc5oc(-c6ccc(OS(=O)(=O)[O-])cc6)cc(=O)c45)n3)c12.[Na+].[Na+].[Na+].[Na+]
InChIKey: CDPVTTUTHBLUJO-UHFFFAOYSA-J
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 963.86, ALogP 4.51, HBA 19, HBD 4, PSA 346.17, QED 0.1
Compound (SMILES): FC(F)(F)c1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1
InChIKey: RKKCETDJEOCIOI-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 491.54, ALogP 4.95, HBA 9, HBD 2, PSA 88.09, QED 0.5
Compound (SMILES): COc1ccc(CC2SC(=O)NC2=O)c(OC)c1
InChIKey: KGQRHOMYUSKNBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 at +9, +10 and +11 charge states for protein to compound complex after 10 mins by nanoESI-MS method
Measurement: Kd = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 267.31, ALogP 1.6, HBA 5, HBD 1, PSA 64.63, QED 0.9
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: IYJYZOJIOGICFK-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 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 391.47, ALogP 2.76, HBA 3, HBD 2, PSA 92.5, QED 0.74
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-HZPDHXFCSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIKey: SEZVRPQWHPBGHU-KRWDZBQOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 536.87, ALogP 3.47, HBA 7, HBD 2, PSA 121.93, QED 0.43
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: MDJYHWLDDJBTMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 364.53, ALogP 5.53, HBA 2, HBD 1, PSA 34.03, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2cc(-c3ccncc3)c[nH]2)c1
InChIKey: CDRCHNJBVCLMFS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 382.47, ALogP 4.62, HBA 3, HBD 3, PSA 69.81, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc(C)nc2c(Cc3ccccc3)cn(C)c12.Cl
InChIKey: TYDCMVOQOGRFHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measured after 10 mins by ELISA method
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 398.51, ALogP 4.96, HBA 5, HBD 0, PSA 43.18, QED 0.49
Compound (SMILES): O[C@@H](c1cccnc1-c1cc(Cl)cc(Cl)c1)C(c1cccnc1)c1cccnc1
InChIKey: ZRXWXSZEIJIKNS-QHCPKHFHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial myocytes by voltage-patch clamp electrophysiology method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.32, ALogP 5.71, HBA 4, HBD 1, PSA 58.9, QED 0.45
Compound (SMILES): CN(Cc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F)CC(F)(F)F
InChIKey: RHXHFXVYZBDQQN-AWEZNQCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA
Measurement: IC50 = 1013 nM (pChEMBL 5.989999771118164)
Descriptors: MW 367.39, ALogP 3.63, HBA 4, HBD 1, PSA 41.62, QED 0.83
Compound (SMILES): O=C(Cn1c(-c2ncco2)cc2cc(F)ccc21)NCc1nc2ccccc2[nH]1
InChIKey: VERHZRWOVSXMOW-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 = 68750 nM (pChEMBL 4.159999847412109)
Descriptors: MW 389.39, ALogP 3.63, HBA 5, HBD 2, PSA 88.74, QED 0.48
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1
InChIKey: CZCWQBDOFRCPHG-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 after 60 mins by ELISA method
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 563.02, ALogP 6.31, HBA 4, HBD 1, PSA 48.47, QED 0.3
Compound (SMILES): COC1CCN(c2ccc3c4c(cccc24)C(=O)N(c2cc4c(cc2C)n(C)c(=O)n4C)C3=O)CC1
InChIKey: GGJRFYLWAXMCNR-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 484.56, ALogP 3.75, HBA 7, HBD 0, PSA 76.78, QED 0.41
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc(-c3ccccc3)nn(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: ZCJZEMHPXBFNJP-CYWCHRQTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 419.5, ALogP 4.41, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
InChIKey: AXRIOSSELCTUQQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.35, ALogP 3.32, HBA 7, HBD 1, PSA 90.64, QED 0.57
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc(F)c1)c1ccc4cccnc4c1O3)CCCC2
InChIKey: GIEJCGGPITUYIN-UHFFFAOYSA-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 after 15 mins by spectrophotometry based Ellman method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.45, ALogP 5.52, HBA 4, HBD 1, PSA 61.03, QED 0.4
Compound (SMILES): CCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: XXSXUFUJLDNHEC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 322.41, ALogP 3.19, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: PCXWJDDQHZSZOQ-KUAARGSBSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 697.91, ALogP 4.51, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccc(S(=O)(=O)C(F)F)cc4)C3)c(N)c2c1C
InChIKey: MYKGURFEIWWUMD-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 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 467.52, ALogP 2.51, HBA 8, HBD 2, PSA 118.28, QED 0.59
Compound (SMILES): CCCCCC1OC(=O)c2cc(-n3nc(C(F)(F)F)cc3O)ccc21
InChIKey: KRPLQPDDQMRBNR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 354.33, ALogP 4.39, HBA 5, HBD 1, PSA 64.35, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cn(S(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)c2ccccc12
InChIKey: OUKAWAWYISJJLW-FMIVXFBMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal GST-tagged HDAC2 expressed in insect cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 413.45, ALogP 2.1, HBA 6, HBD 2, PSA 108.71, QED 0.38
Compound (SMILES): CC(=O)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: ZDXQQVFMMXIXCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 380.5, ALogP 3.8, HBA 7, HBD 1, PSA 74.25, QED 0.79
Compound (SMILES): CCc1ccc(-c2c(-c3ccc(C)cc3)n(Cc3ccc(OC)cc3)c3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIKey: IJGZSDZNKYLJDT-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 504.59, ALogP 7.17, HBA 5, HBD 0, PSA 74.37, QED 0.17
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)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: GRZFFQDNONUZFL-MGYOIZNYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1000.17
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2ccccn2)c1
InChIKey: PLAYYQDTNSRGEA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 587.65, ALogP 6.33, HBA 5, HBD 2, PSA 77.57, QED 0.26
Compound (SMILES): C[n+]1c(/C=C/c2ccc(Cl)cc2)ccc2ccccc21.[I-]
InChIKey: JZIONOMFZALCOC-MXZHIVQLSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 280.78, ALogP 4.49, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(OCCCN5CCOCC5)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: IDIZGFUDIPHVLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of ARAF (unknown origin) using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 612.65, ALogP 4.87, HBA 8, HBD 3, PSA 117.71, QED 0.26
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCN2CC=C(c3c(C)[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: OYVMHPVGPXKEGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 444, ALogP 4.51, HBA 3, HBD 2, PSA 65.2, QED 0.59
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(Br)cc5OC(F)(F)F)CC4)cc3)c12
InChIKey: VDJMIERKUPUGPE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 134.12 nM (pChEMBL 6.869999885559082)
Descriptors: MW 574.36, ALogP 5.83, HBA 5, HBD 4, PSA 122.13, QED 0.22
Compound (SMILES): CN(CC(N)=O)Cc1cncc(-c2ccc(N3CCOCC3)cc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: XQCWEJUBHVONSF-LREBCSMRSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using 14C-benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 340.43, ALogP 1.5, HBA 5, HBD 1, PSA 71.69, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GLHGNYCDYVAOMD-BLRBJFNZSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: The antioxidant activity of the synthesized benzofuran amidated derivative is evaluated by DPPH free radical scavenging experiment.: 12.1 Preparation of Reagents and Standard Solutions(1) Preparation of DPPH solution: accurately weigh the appropriate amount of DPPH, add MeOH and perform ultrasonic dissolution to prepare 10 mM stock solution, and store at −20° C. Dilute to 0.1 mM with MeOH before the experiment and store in the dark;(2) Preparation of the test drug: accurately weigh the appropriate amount of the test drug, dissolve it in MeOH to prepare a 10 m stock solution, and store at −20° C. in the dark. Use MeOH to dilute to different concentrations (0-100 mM) before the experiment.12.2 Steps(1) Add 100 μL of different concentrations of the sample solution to be tested onto a 96-well plate, add 100 μL of 0.1 mM DPPH, and use the same volume of MeOH as a blank control and Quercetin as a positive control; After shaking for 1 min at 37° C. on a microplate reader, place it in the dark for 30 min, and set up 3 replicate wells in parallel.(2) The absorbance is recorded with a microplate reader at a wavelength of 517 nm. Data processing: Data is processed by using Excel analysis and half-inhibitory concentration (IC50) is calculated by using GraphPad Prism 6.0.2.(3) As shown in Table 2, most of the aryl benzofuran derivatives have obvious antioxidant effects, and based on their structure it can be inferred that the phenolic hydroxy groups have an important influence on their ability to scavenge free radicals.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 459.45, ALogP 4.04, HBA 6, HBD 5, PSA 140.23, QED 0.21
Compound (SMILES): COc1cnc(-n2cncn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIKey: CKPDNSGECMPHSQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 459.47, ALogP 1.32, HBA 8, HBD 1, PSA 126.31, QED 0.35
Compound (SMILES): Cc1c(O)cccc1C(=O)c1ccc(-c2ccc(F)cc2F)s1
InChIKey: XLBGXOQQUHAVQI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.36, ALogP 4.94, HBA 3, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccc(Cl)cc1)CCCC3
InChIKey: OQHLQIYMTNGWJS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.96, ALogP 5.69, HBA 5, HBD 1, PSA 74.44, QED 0.51
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1
InChIKey: IAILMXLUNTXPAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 431.95, ALogP 3.59, HBA 4, HBD 3, PSA 85.43, QED 0.56
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIKey: HSPSGYMCTYNNSC-YGRLFVJLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 329.34, ALogP 1.97, HBA 6, HBD 2, PSA 105.96, QED 0.89