lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: HMLKHYKRLWJQOG-JKTLKNKKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 944.19, ALogP 5.32, HBA 9, HBD 7, PSA 209.51, QED 0.05
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: YCDYCYOYJRVOJF-XZIGOUGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1482.79
Compound (SMILES): CCC(=O)N(CC1CCCCN1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1
InChIKey: HZHZYPWUASGOMR-NYIWYSSJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 685.82, ALogP 3.03, HBA 7, HBD 5, PSA 168.38, QED 0.15
Compound (SMILES): CCC(=O)N(CC1CCCCN1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: ZRGJOXHHIRWPHY-AXCNTNFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: IC50 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 713.88, ALogP 3.65, HBA 7, HBD 5, PSA 168.38, QED 0.15
Compound (SMILES): CCC(=O)N(CC1CCCCN1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: CPLFVGPHVVDKDM-YBKIDQFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: IC50 = 0.2754 nM (pChEMBL 9.5600004196167)
Descriptors: MW 784.95, ALogP 3.16, HBA 8, HBD 6, PSA 197.48, QED 0.11
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OC(CCN(C)C)c3ccccc3)cc1)CC2
InChIKey: LEZYBQCQNUONFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in Wistar rat frontal cortex membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 464.01, ALogP 6.31, HBA 3, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(I)cc1
InChIKey: FKOWTFSDJJKWPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in Wistar rat frontal cortex membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.34, ALogP 3.04, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(ccn3C)c2)cc1
InChIKey: LWBGVKUDZVPHDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in Wistar rat frontal cortex membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 505.64, ALogP 4.57, HBA 5, HBD 2, PSA 86.68, QED 0.35
Compound (SMILES): CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: WNRPNBOORDHFSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in Wistar rat frontal cortex membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 513.11, ALogP 4.42, HBA 5, HBD 0, PSA 47.1, QED 0.42
Compound (SMILES): Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1
InChIKey: YGKNVAAMULVFNN-HKBQPEDESA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2 in HEK293 cells assessed as reduction in glutamine uptake preincubated for 5 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 538.69, ALogP 6.27, HBA 5, HBD 2, PSA 85.02, QED 0.2
Compound (SMILES): COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(C(C)C)cc2)cc(OC)c1OC
InChIKey: XRBKJDHRNLCVHP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to Cyclophilin B (unknown origin) at 10 to 30 uM by surface plasmon resonance analysis
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 597.76, ALogP 7.08, HBA 5, HBD 2, PSA 92.89, QED 0.19
Compound (SMILES): C[C@@](CCN1Cc2cc(C#CC#C[C@@H]3C[C@@]3(F)CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: LFIRWIMLICSGAH-CDHQVMDDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.48, ALogP 0.05, HBA 7, HBD 3, PSA 128.94, QED 0.32
Compound (SMILES): OC1CN(CCCCc2ccccc2)CCc2ccccc21
InChIKey: CQLJUEWREOSTCY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 295.43, ALogP 3.6, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1cccc(/C=C/c2ccccc2)c1
InChIKey: LZINUFCUTQOYOO-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 210.28, ALogP 3.87, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): CC(=O)Oc1ccc(/C=C/c2ccccc2)cc1
InChIKey: SEMXFQLBQPCKNI-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 238.29, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CC(=O)Oc1ccccc1/C=C/c1ccccc1
InChIKey: WSPVVKRXXXCPAG-VAWYXSNFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 238.29, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): O=c1cc(-c2cccc3ccccc23)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: QCGVEJFICBTEIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 469.63, ALogP 7.43, HBA 4, HBD 0, PSA 42.68, QED 0.21
Compound (SMILES): NC(=O)c1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: DXIZWXGKFCRUNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 1 mM ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.73, ALogP 3.76, HBA 3, HBD 1, PSA 69.12, QED 0.8
Compound (SMILES): NC(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)cn2)cc1
InChIKey: ISMPQCOHFGGZLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 1 mM ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.75, ALogP 3.29, HBA 3, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): NC(=O)c1ccc(-c2cncc(-c3ccc(OC4CC4)cc3)c2)cc1
InChIKey: MIFRWCGFGXQHKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 1 mM ATP by FRET assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 330.39, ALogP 4.06, HBA 3, HBD 1, PSA 65.21, QED 0.77
Compound (SMILES): NC(=O)c1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1
InChIKey: ZUUYVKYIWHWGBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 323.78, ALogP 3.75, HBA 3, HBD 2, PSA 82, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(O)cc3)cnc2N)cc1
InChIKey: XFEKSSMJINNJSX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human full length MAP4K4(1-1239)-G5-Avi-6His-Flag expressed in baculovirus-infected sf21 cells using His6-SMAD1 as substrate preincubated for 30 mins followed by substrate addition and measured after 120 mins by ADP-Glo Reagent based method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.4, ALogP 3.11, HBA 5, HBD 2, PSA 93.28, QED 0.76
Compound (SMILES): Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1
InChIKey: KHPCIHZXOGHCLY-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) in presence of ATP (Km)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 296.76, ALogP 3.63, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): Nc1ncc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1
InChIKey: KSQDIECZAQKQQW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.75, ALogP 3.02, HBA 5, HBD 2, PSA 90.71, QED 0.76
Compound (SMILES): COc1cc(NC(=O)Nc2ccccn2)cc(-c2cccnc2)c1OC
InChIKey: GCJNDMDPMOVHTQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 48.81 nM (pChEMBL 7.309999942779541)
Descriptors: MW 350.38, ALogP 3.8, HBA 5, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3ccccn3)cc(OC)c2OC)cn1
InChIKey: PRLSBGOTRITOFH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 66.59 nM (pChEMBL 7.179999828338623)
Descriptors: MW 380.4, ALogP 3.81, HBA 6, HBD 2, PSA 94.6, QED 0.68
Compound (SMILES): O=C(Nc1ccccn1)Nc1cc(-c2cccnc2)ccc1OC(F)(F)F
InChIKey: CILDJFIVENUVDR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 90.57 nM (pChEMBL 7.039999961853027)
Descriptors: MW 374.32, ALogP 4.69, HBA 4, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(OC(F)(F)F)c(NC(=O)Nc3ccccn3)c2)cn1
InChIKey: WSIYMSDMJXHSJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 404.35, ALogP 4.69, HBA 5, HBD 2, PSA 85.37, QED 0.64
Compound (SMILES): O=C(Nc1ccccn1)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F
InChIKey: DINGKRMHSGGVIF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 375.31, ALogP 4.08, HBA 5, HBD 2, PSA 89.03, QED 0.72
Compound (SMILES): COc1cc(NC(=O)Nc2ccncc2)cc(-c2cccnc2)c1OC
InChIKey: GRWQWXAEARWDEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 213.48 nM (pChEMBL 6.670000076293945)
Descriptors: MW 350.38, ALogP 3.8, HBA 5, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3ccncc3)cc(OC)c2OC)cn1
InChIKey: MUJRZTGAKRMJAT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 380.4, ALogP 3.81, HBA 6, HBD 2, PSA 94.6, QED 0.68
Compound (SMILES): COc1cc(NC(=O)Nc2ccncc2)cc(-c2cncnc2)c1OC
InChIKey: MRYFTLULTNXEOR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 491.9 nM (pChEMBL 6.309999942779541)
Descriptors: MW 351.37, ALogP 3.2, HBA 6, HBD 2, PSA 98.26, QED 0.73
Compound (SMILES): O=C(Nc1ccncc1)Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1
InChIKey: WKFCMHYQGYLXRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 93.02 nM (pChEMBL 7.03000020980835)
Descriptors: MW 358.32, ALogP 4.81, HBA 3, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3ccncc3)cc(C(F)(F)F)c2)cn1
InChIKey: ABNDZZGDDVOZLX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 364.14 nM (pChEMBL 6.440000057220459)
Descriptors: MW 388.35, ALogP 4.82, HBA 4, HBD 2, PSA 76.14, QED 0.67
Compound (SMILES): O=C(Nc1ccncc1)Nc1cc(-c2cncnc2)cc(C(F)(F)F)c1
InChIKey: CROUZXUJOHNNGG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 21.57 nM (pChEMBL 7.670000076293945)
Descriptors: MW 359.31, ALogP 4.2, HBA 4, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): O=C(Nc1ccncc1)Nc1cc(-c2cccnc2)ccc1OC(F)(F)F
InChIKey: PXFKZTVTPPCRCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 128.15 nM (pChEMBL 6.889999866485596)
Descriptors: MW 374.32, ALogP 4.69, HBA 4, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(OC(F)(F)F)c(NC(=O)Nc3ccncc3)c2)cn1
InChIKey: RPXILCAORZPTRI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 404.35, ALogP 4.69, HBA 5, HBD 2, PSA 85.37, QED 0.64
Compound (SMILES): O=C(Nc1ccncc1)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F
InChIKey: DNLYYOZFQOZKAZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 22.16 nM (pChEMBL 7.650000095367432)
Descriptors: MW 375.31, ALogP 4.08, HBA 5, HBD 2, PSA 89.03, QED 0.72
Compound (SMILES): COc1cc(NC(=O)Nc2nccs2)cc(-c2cccnc2)c1OC
InChIKey: KNHKFZXMTYARSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 317.12 nM (pChEMBL 6.5)
Descriptors: MW 356.41, ALogP 3.87, HBA 6, HBD 2, PSA 85.37, QED 0.72
Compound (SMILES): O=C(Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1)Nc1nccs1
InChIKey: GPBSHHPSHXCRCQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 78.17 nM (pChEMBL 7.110000133514404)
Descriptors: MW 364.35, ALogP 4.87, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3nccs3)cc(C(F)(F)F)c2)cn1
InChIKey: BSBPOUGKMKGQTO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 476.66 nM (pChEMBL 6.320000171661377)
Descriptors: MW 394.38, ALogP 4.88, HBA 5, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): O=C(Nc1cc(-c2cncnc2)cc(C(F)(F)F)c1)Nc1nccs1
InChIKey: YEHNXJMBZMNSPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 71.82 nM (pChEMBL 7.139999866485596)
Descriptors: MW 365.34, ALogP 4.26, HBA 5, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): O=C(Nc1nccs1)Nc1cc(-c2cccnc2)ccc1OC(F)(F)F
InChIKey: BVNWKOFRSDYKKW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 96.15 nM (pChEMBL 7.019999980926514)
Descriptors: MW 380.35, ALogP 4.75, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(OC(F)(F)F)c(NC(=O)Nc3nccs3)c2)cn1
InChIKey: NUFPUEHUEPQUBF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 410.38, ALogP 4.76, HBA 6, HBD 2, PSA 85.37, QED 0.63
Compound (SMILES): O=C(Nc1nccs1)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F
InChIKey: QQTMJZNCEDYJES-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 154.16 nM (pChEMBL 6.809999942779541)
Descriptors: MW 381.34, ALogP 4.14, HBA 6, HBD 2, PSA 89.03, QED 0.71
Compound (SMILES): COc1cc(NC(=O)Nc2ccccn2)cc(-c2c[nH]cn2)c1OC
InChIKey: SRZKOTJEDLCNES-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 56.49 nM (pChEMBL 7.25)
Descriptors: MW 339.36, ALogP 3.13, HBA 5, HBD 3, PSA 101.16, QED 0.66
Compound (SMILES): Cn1cnc(-c2cc(NC(=O)Nc3ccncc3)cc(C(F)(F)F)c2)c1
InChIKey: RCBOFGVMJMAYFN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 260.79 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.33, ALogP 4.14, HBA 4, HBD 2, PSA 71.84, QED 0.74
Compound (SMILES): Cn1cnc(-c2ccc(OC(F)(F)F)c(NC(=O)Nc3ccncc3)c2)c1
InChIKey: AUHSSWFYYYDTKY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 370.6 nM (pChEMBL 6.429999828338623)
Descriptors: MW 377.33, ALogP 4.02, HBA 5, HBD 2, PSA 81.07, QED 0.72
Compound (SMILES): COc1cc(NC(=O)Nc2nccs2)cc(-c2cn(C)cn2)c1OC
InChIKey: JBQQBZKFRAJJGL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 359.41, ALogP 3.2, HBA 7, HBD 2, PSA 90.3, QED 0.73
Compound (SMILES): Cn1cnc(-c2cc(NC(=O)Nc3nccs3)cc(C(F)(F)F)c2)c1
InChIKey: QVLIRLCNXYKTNQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 367.36, ALogP 4.21, HBA 5, HBD 2, PSA 71.84, QED 0.73
Compound (SMILES): C[C@H]1CC=C(C(=O)O)[C@](C)(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: DHXALSJOFDCOHZ-VFZGTOFNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 332.75, ALogP 5.06, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc12
InChIKey: DVCKLXBGJWQNDS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE-1 using M-2420 as substrate preincubated for 1 hr followed by substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 485.63, ALogP 6.66, HBA 5, HBD 2, PSA 76.39, QED 0.23
Compound (SMILES): c1ccc2oc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: LJASCSHXLYLOCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed-type inhibition of recombinant human AChE using acetylthiocholine iodide as substrate assessed as enzyme-inhibitor complex by Lineweaver-Burk double reciprocal plot method
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 441.62, ALogP 7.01, HBA 4, HBD 2, PSA 50.09, QED 0.25
Compound (SMILES): COc1cccc2cc(CN(CCCCCCNc3c4c(nc5ccccc35)CCCC4)Cc3cc4cccc(OC)c4o3)oc12
InChIKey: QSCSHQVZPPAOCR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE-1 using M-2420 as substrate preincubated for 1 hr followed by substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 617.79, ALogP 9.3, HBA 7, HBD 1, PSA 72.9, QED 0.12
Compound (SMILES): c1ccc2oc(CN(CCCCCCCNc3c4c(nc5ccccc35)CCCC4)Cc3cc4ccccc4o3)cc2c1
InChIKey: TWJOHEVVRIJHJT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE-1 using M-2420 as substrate preincubated for 1 hr followed by substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 571.77, ALogP 9.67, HBA 5, HBD 1, PSA 54.44, QED 0.14
Compound (SMILES): Cl.Cl.c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: RHKXINFBJWDTSK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE-1 using fluorogenic substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 492.71, ALogP 8.02, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): Nc1nc(-c2ccccc2)nc2cn(Cc3ccccc3)nc12
InChIKey: JUMNPIKDLASLQF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 301.35, ALogP 3.12, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12
InChIKey: XXEHHKXNADFXES-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 293.36, ALogP 3.13, HBA 6, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: WRBLOVAXQYYLFM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki > 17500 nM (pChEMBL 4.756999969482422)
Descriptors: MW 390.44, ALogP 4.12, HBA 4, HBD 3, PSA 99.52, QED 0.61
Compound (SMILES): O=C(Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12)c1ccccc1
InChIKey: LFCBEJQCVFVGBU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA at rat A3 receptor expressed in HEK293 cells after 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.46, ALogP 4.8, HBA 6, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3cccs3)nc3cn(-c4ccccc4)nc23)cc1
InChIKey: YGPGBSCVCVIVGO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA at rat A3 receptor expressed in HEK293 cells after 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.49, ALogP 4.8, HBA 7, HBD 1, PSA 81.93, QED 0.44
Compound (SMILES): O=C(Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12)c1ccco1
InChIKey: YEICTKKFFRIURH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-induced cAMP production by scintillation counting method
Measurement: IC50 = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 387.42, ALogP 4.39, HBA 7, HBD 1, PSA 85.84, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12)c1cccs1
InChIKey: QQCKOEVQNPLGAF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-induced cAMP production by scintillation counting method
Measurement: IC50 = 5.59 nM (pChEMBL 8.25)
Descriptors: MW 403.49, ALogP 4.86, HBA 7, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): O=C(Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12)c1cccnc1
InChIKey: DAGXJYRYKMTHGV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-induced cAMP production by scintillation counting method
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 398.45, ALogP 4.19, HBA 7, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12)c1ccncc1
InChIKey: QWKYIMRQSGMPPV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA at rat A3 receptor expressed in HEK293 cells after 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.45, ALogP 4.19, HBA 7, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3ccccc3)c3nn(-c4ccccc4)cc3n2)cc1
InChIKey: BDSWIUDQNNXKFK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA at rat A3 receptor expressed in HEK293 cells after 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 4.74, HBA 6, HBD 1, PSA 81.93, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)nc3cn(-c4ccccc4)nc23)cc1
InChIKey: GSEGJZFOTNWVGT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA at rat A3 receptor expressed in HEK293 cells after 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.49, ALogP 4.75, HBA 7, HBD 1, PSA 91.16, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3ccncc3)c3nn(-c4ccccc4)cc3n2)cc1
InChIKey: MHACINSCPZTLKI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA at rat A3 receptor expressed in HEK293 cells after 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.45, ALogP 4.14, HBA 7, HBD 1, PSA 94.82, QED 0.46
Compound (SMILES): O=C(c1ccco1)N(C(=O)c1ccco1)c1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12
InChIKey: PJRZFTAEAPSVMB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-induced cAMP production by scintillation counting method
Measurement: IC50 = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 481.49, ALogP 5.22, HBA 9, HBD 0, PSA 107.26, QED 0.31
Compound (SMILES): CC(C)CN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WROMENMJKIPTLM-HXUWFJFHSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Bacillus thermoproteolyticus pseudolysin pretreated with compound for 15 mins followed by the addition of Abz-Ala-Gly-leu-Ala-p-nitrobenzalamide as substrate by spectrofluorometry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 404.53, ALogP 3.53, HBA 4, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: CCIDLBHSCWPXJB-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Bacillus thermoproteolyticus pseudolysin pretreated with compound for 15 mins followed by the addition of Abz-Ala-Gly-leu-Ala-p-nitrobenzalamide as substrate by spectrofluorometry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 320.37, ALogP 1.53, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1S(=O)(=O)c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1)NO
InChIKey: ATZPVLVGDZFBHG-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Bacillus thermoproteolyticus pseudolysin pretreated with compound for 15 mins followed by the addition of Abz-Ala-Gly-leu-Ala-p-nitrobenzalamide as substrate by spectrofluorometry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 494.53, ALogP 2.63, HBA 7, HBD 2, PSA 130.08, QED 0.2
Compound (SMILES): O=C(N[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)NO)c1ccc(Oc2ccccc2)cc1
InChIKey: HQCMGHWOKKWJEP-OAQYLSRUSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Bacillus thermoproteolyticus pseudolysin pretreated with compound for 15 mins followed by the addition of Abz-Ala-Gly-leu-Ala-p-nitrobenzalamide as substrate by spectrofluorometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.46, ALogP 2.77, HBA 6, HBD 3, PSA 125.04, QED 0.27
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(Br)s1
InChIKey: GAQIUZBEKIRYHD-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Bacillus thermoproteolyticus pseudolysin pretreated with compound for 15 mins followed by the addition of Abz-Ala-Gly-leu-Ala-p-nitrobenzalamide as substrate by spectrofluorometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 373.25, ALogP 1.35, HBA 6, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: JEFYLCAEXSESND-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin pretreated with compound for 15 mins followed by the addition of 75 uM Abz-Ala-Gly-leu-Ala-p-nitrobenzalamide as substrate by spectrofluorometry
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 410.49, ALogP 2.09, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): O=C(CC1c2c(F)cccc2-c2cncn21)C1CCCCC1
InChIKey: IDAMUBBXWPKKDM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 298.36, ALogP 4.13, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): OC(CC1c2c(F)cccc2-c2cncn21)C1CCCCC1
InChIKey: AKOIXTSNUPHRQM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 300.38, ALogP 3.92, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O[C@H](C[C@H]1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-FUHWJXTLSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using tryptophan as substrate assessed as reduction in N-formylkynurenine formation preincubated with compound for 5 mins followed by tryptophan addition and measured after 30 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O[C@@H](C[C@H]1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-WMZOPIPTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in M15(pREP4) cells using L-tryptophan as substrate assessed as conversion of N-formylkynurenine to kynurenine preincubated for 5 mins followed by substrate addition measured after 15 mins by spectrophotometric analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O[C@@H](C[C@@H]1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-AEFFLSMTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O[C@H](C[C@@H]1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-SJLPKXTDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(OC(C)C(F)(F)F)n3)ccc2n1
InChIKey: ADLJEZREHNJMCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using 1 alpha-phosphatidylinositol as substrate assessed as ATP depletion after 5 mins by KinaseGlo assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.33, ALogP 2.66, HBA 7, HBD 2, PSA 107.43, QED 0.72
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCCCC3)c2)n1
InChIKey: YRHUKOHIJREPRH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor measured by radioligand-based affinity assay
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 374.44, ALogP 4.38, HBA 5, HBD 1, PSA 81.34, QED 0.74
Compound (SMILES): CN1CCN(C(=O)Oc2cccc(-c3cc(-c4ccccc4)nc(N)n3)c2)CC1
InChIKey: MBMNYBUCPCOZEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor measured by radioligand-based affinity assay
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 389.46, ALogP 3.14, HBA 6, HBD 1, PSA 84.58, QED 0.74
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCOCC3)c2)n1
InChIKey: VIBAFZDZRHJJRN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor measured by radioligand-based affinity assay
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 376.42, ALogP 3.22, HBA 6, HBD 1, PSA 90.57, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
InChIKey: UEJXELMBDCXXAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.32, ALogP 2.52, HBA 7, HBD 1, PSA 95.65, QED 0.79
Compound (SMILES): CCN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O
InChIKey: AXIAMKNULPHGQG-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.45, ALogP 2.44, HBA 4, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): O=S1(=O)CCCN1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: KBUAONWROSSDRE-UHFFFAOYSA-N
Target: Cryptochrome-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16526
Assay: Modulation of C-terminal FLAG3-taged CRY1 (unknown origin) expressed in HEK293 cells incubated for 24 hrs measured every 7.5 mins for 1 hr by luciferase reporter gene assay
Measurement: EC50 = 50860 nM (pChEMBL 4.289999961853027)
Descriptors: MW 344.44, ALogP 2.19, HBA 4, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): O=S1(=O)CCCCN1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: KQSYLMFIQXXHQD-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 358.46, ALogP 2.58, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ccccc12
InChIKey: YMYYQRZCCKBFBE-MDWZMJQESA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of N-terminal MKLP2 (56 to 505 residues) ATPase basal activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 245.28, ALogP 3.63, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): COc1ccc2[nH]cc(/C(C#N)=C/c3cccnc3)c2c1
InChIKey: IPDGPAPXRDBDEG-NTUHNPAUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2c1
InChIKey: CQUMKBITGRWZRV-NTUHNPAUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): COc1cccc2[nH]cc(/C(C#N)=C/c3cccnc3)c12
InChIKey: YEKNWHPJYYLTRW-MDWZMJQESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): COc1cccc2c(/C(C#N)=C/c3cccnc3)c[nH]c12
InChIKey: NRLRSCFHUUGFDR-MDWZMJQESA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ncccc12
InChIKey: BYUPNMOFJSAIHN-KPKJPENVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: BMLIGCJBOMKOQC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-mediated amyloid beta (1 to 42) (unknown origin) aggregation after 10 hrs by thioflavin T based fluorometric assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 324.41, ALogP 4, HBA 4, HBD 1, PSA 51.22, QED 0.77