lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(Cl)c2)cn2ncnc12
InChIKey: HYZNKIXBJUWQKR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 384.76, ALogP 3.36, HBA 7, HBD 1, PSA 94.3, QED 0.58
Compound (SMILES): CCCN(CCCCOc1ccc2c(C=O)cnn2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: NWVXCTHMKYPUKK-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 421.54, ALogP 4.28, HBA 6, HBD 1, PSA 67.07, QED 0.39
Compound (SMILES): COc1ccccc1N1CC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)C1
InChIKey: AZLZBFGPTAMGJG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 463.65, ALogP 4.58, HBA 7, HBD 0, PSA 46.42, QED 0.36
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4ccccc4)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: PTVLTDYMVNDTHD-DGPALRBDSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 472.65, ALogP 4.99, HBA 4, HBD 0, PSA 12.96, QED 0.5
Compound (SMILES): CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: YWEINRYHRWHUBI-VLGXOXMCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 755.92, ALogP 1.01, HBA 8, HBD 8, PSA 236.07, QED 0.07
Compound (SMILES): CCCCCCCCNC(c1cccc([N+](=O)[O-])c1)P(=O)(O)CC[C@H](N)C(=O)O
InChIKey: PHTVJNPPTSWZSO-ZENAZSQFSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 429.45, ALogP 3.62, HBA 6, HBD 4, PSA 155.79, QED 0.14
Compound (SMILES): Clc1ccc(CNc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: UDRONCPPXHIFAY-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 285.74, ALogP 3.13, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(CC(=O)O)c2)[nH]c1=O
InChIKey: RJQYGCGMQYVVIB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes expression system using fluorogenic-BOMCC as substrate by fluorescent homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 3.29, HBA 6, HBD 2, PSA 106.84, QED 0.5
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: VXIMPSPISRVBPZ-NWUMPJBXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.48, ALogP 4, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: KVMQQQQDTSXOLN-VTWSTLNFSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1204.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc(Br)c2)CC[C@]314
InChIKey: VBNUIAADDQWODP-JKKCREDMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 655.57, ALogP 4.13, HBA 7, HBD 1, PSA 109.52, QED 0.4
Compound (SMILES): Cc1nsc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2)n1
InChIKey: YFWDNFXIXONSOG-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 428.56, ALogP 2.85, HBA 8, HBD 1, PSA 78.79, QED 0.75
Compound (SMILES): Cc1cc(OCCCn2c(C(=O)N3CCCCC3)cc3ccc(OCc4ccccc4C(=O)O)cc32)cc(C)c1Cl
InChIKey: VCLWBHSWYDTQJD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Bcl-2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 575.1, ALogP 7.28, HBA 5, HBD 1, PSA 81, QED 0.2
Compound (SMILES): Oc1cccc(C2CC3CCC(C2)N3CCCc2ccccc2)c1
InChIKey: AKHZTZTXFUYYJF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPN from recombinant human delta opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 321.46, ALogP 4.74, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(=O)Nc1cc(-c2csc(S(N)(=O)=O)c2)no1
InChIKey: OAXXTLQPXFSIMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 287.32, ALogP 1.01, HBA 6, HBD 2, PSA 115.29, QED 0.87
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3cccc(CCC(=O)O)c3)ccc12
InChIKey: ZCQRQXPPYJXTFH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.41, ALogP 4.41, HBA 4, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1cccc(Cl)c1
InChIKey: OJFGNMGXEFFWDC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.86, ALogP 2.93, HBA 7, HBD 0, PSA 70.53, QED 0.51
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC(CO)C1
InChIKey: CTMRVMRGHADDPR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 357.47, ALogP 3.36, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
InChIKey: MQUIMJBWAKAKBG-CPMYVITQSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.11, HBA 8, HBD 2, PSA 111.29, QED 0.51
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3cc(C(F)(F)F)ccc3C(=O)N2)CC1
InChIKey: FAIWYBGWPKDNIJ-SNDJDQCESA-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 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 519.91, ALogP 4.2, HBA 5, HBD 2, PSA 100.45, QED 0.58
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c1
InChIKey: LHQYJFMEVSYGBX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 541.48, ALogP 5.45, HBA 5, HBD 2, PSA 87.9, QED 0.35
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(C(=O)NCCCCCNC(=O)c2ccccc2Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: KEXNDQHHSRPGMN-KQWNVCNZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant truncated N-terminal hexahistidine-tagged c-Myc (363 to 381 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 631.7, ALogP 4.69, HBA 11, HBD 4, PSA 181.39, QED 0.06
Compound (SMILES): Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ncnc2c1sc1ncccc12
InChIKey: QUINNBRCPUVYIH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated VEGFR2 phosphorylation at Y165 residues in HUVEC preincubated for 1 hr followed by VEGF addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 538.69, ALogP 4.46, HBA 11, HBD 2, PSA 113.91, QED 0.33
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCOCCCCc2ccccc2)C1
InChIKey: WPCDISAMCIQSPK-XMMPIXPASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 435.61, ALogP 4.55, HBA 5, HBD 1, PSA 48.19, QED 0.4
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl
InChIKey: NYRRMMAJLKJMFG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental cytosolic 17beta-HSD2 using [3H]-E2/E2 substrate and NAD+ after 20 mins by HPLC based radio-detection method
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 445.85, ALogP 3.87, HBA 6, HBD 2, PSA 106.69, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: PDLILZVDCPPKPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 470.52, ALogP 3.28, HBA 5, HBD 1, PSA 98.93, QED 0.62
Compound (SMILES): CCCCCCc1ccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)cc1
InChIKey: YIWOKZYFTNQALK-SQNIBIBYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 291.44, ALogP 2.83, HBA 3, HBD 2, PSA 55.48, QED 0.72
Compound (SMILES): COc1ccccc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(C(N)=O)cnn2c1
InChIKey: QLRBBYAOCQZZKR-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 407.52, ALogP 3.43, HBA 6, HBD 3, PSA 107.67, QED 0.6
Compound (SMILES): C#CCOc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: QMTGPOURXMXACG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 357.37, ALogP 2.14, HBA 7, HBD 1, PSA 87.44, QED 0.57
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1cc(OC)c(OC)c(OC)c1
InChIKey: AAIKBVZTWBPSRV-CPNJWEJPSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 510.61, ALogP 4.65, HBA 8, HBD 1, PSA 77.85, QED 0.38
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1cccnc1
InChIKey: YPNOTFAUEIKCKT-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 220.28, ALogP -0.18, HBA 3, HBD 3, PSA 72.24, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCC(N)=O
InChIKey: BFAFWVZSMVCARB-LWSHRDBSSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 435.53, ALogP 0.88, HBA 6, HBD 4, PSA 156.42, QED 0.4
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccncc1
InChIKey: WVHZGUYNBRNCET-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 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 577.5, ALogP 5.34, HBA 4, HBD 1, PSA 113.37, QED 0.25
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]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DCMCPTOMECWXCP-UEJDMFTASA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 988.16, ALogP -0.66, HBA 10, HBD 11, PSA 318.93, QED 0.05
Compound (SMILES): O=C(Nc1ccncc1)c1cccc(-c2cnc(-c3c[nH]c4ccccc34)[nH]2)c1
InChIKey: MHYVUOOIURXBCN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing human APP K595N/M596L double mutant assessed as decrease in amyloid beta 42 and amyloid beta 40 level after overnight incubation by ELISA method
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 379.42, ALogP 4.87, HBA 3, HBD 3, PSA 86.46, QED 0.42
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIKey: QOYQIWQMFXCUDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 494.81, ALogP 6.88, HBA 4, HBD 1, PSA 50.94, QED 0.28
Compound (SMILES): CNCc1cccc(-c2cncc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: MGNVQSKYSZRQCR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 332.45, ALogP 3.54, HBA 4, HBD 2, PSA 63.83, QED 0.72
Compound (SMILES): Cc1ccc(Cl)c(COc2ccc(CCC(=O)O)cc2C)c1
InChIKey: RQLQWLCWDOKRGT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 18051 nM (pChEMBL 4.739999771118164)
Descriptors: MW 318.8, ALogP 4.55, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: SSPAWWBQGOLZSF-HGEPLHJBSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to captured human biotinylated Avi-tagged BCL6 BTB domain (5 to 129 amino acid residues) C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1896.18
Compound (SMILES): COc1nn(C)c2ncnc(NS(=O)(=O)c3ccc(Cl)s3)c12
InChIKey: AWKFPMCWSXXRCE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.82, ALogP 1.89, HBA 8, HBD 1, PSA 99, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(=O)c3cc4c(=O)n(CCc5ccc(S(N)(=O)=O)cc5)c(=O)c4cc3c2=O)cc1
InChIKey: HLRPIJNJFUAQCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9188.4 nM (pChEMBL 5.039999961853027)
Descriptors: MW 582.62, ALogP -0.31, HBA 10, HBD 2, PSA 198.46, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCCN1CCN(c2ncccn2)CC1
InChIKey: QGJXTJLWXDBWOD-WYMLVPIESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 583.78, ALogP 5.35, HBA 7, HBD 0, PSA 71.03, QED 0.2
Compound (SMILES): CN(C)CCCC1(c2cc(Cl)cc(Cl)c2)OCc2ccccc21
InChIKey: XHCMUOJNYGMCOY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scintillation counting method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 350.29, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CNCCN1CCC(NCc2cccc(F)c2)CC1
InChIKey: JGLBTOSEIJNLSF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of methyl transfer activity of PRMT6 (unknown origin) using 3H-SAM as cofactor and biotin labeled peptide substrate by scintillation proximity assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 265.38, ALogP 1.6, HBA 3, HBD 2, PSA 27.3, QED 0.82
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N(C)Cc1ccn(C)n1
InChIKey: NISWUTAONUMMMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.49, ALogP 4.28, HBA 5, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): CCOC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: DSCUTYQYWCTFQL-HNNXBMFYSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 354.41, ALogP 2.76, HBA 7, HBD 2, PSA 88.75, QED 0.63
Compound (SMILES): O=C1/C(=C/c2ccc(Br)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZJKZCVQZKVPIDG-PMDSDZCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 508.41, ALogP 3.98, HBA 5, HBD 2, PSA 70, QED 0.61
Compound (SMILES): c1ccc(C[C@H]2CN(Cc3ccccc3)CCCN2Cc2ccccc2)cc1
InChIKey: VCXGMWMEDVHRTD-SANMLTNESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.54, ALogP 5.01, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: QBXVXKRWOVBUDB-GRKNLSHJSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of C-terminal his tagged human PD-1/human Fc tagged PDL-1 interaction expressed in HEK293 cells incubated for 2 hrs AlphaScreen assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 641.12, ALogP 6.14, HBA 8, HBD 2, PSA 121.48, QED 0.21
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2sncc2Cl)C3=O)ccc2c1COC2=O
InChIKey: YOWSJEFTYPIJNP-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 461.97, ALogP 3.33, HBA 7, HBD 1, PSA 82.97, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NCC2c3ccccc3CCN2C)cc1C
InChIKey: AZPNFSQLWYZXGK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from recombinant human MOR expressed in HEK cell membranes incubated for 60 mins
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 308.43, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OMBBIIJKWNGXQS-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 457.88, ALogP 1.09, HBA 12, HBD 3, PSA 148.92, QED 0.38
Compound (SMILES): COc1cc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)ccn1
InChIKey: NKEFKGGAZSWXRD-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 451.52, ALogP 2.62, HBA 7, HBD 1, PSA 92.2, QED 0.7
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(NC(=O)Cc1cccs1)CC(=O)N2
InChIKey: QCCPAFIJPPQUPR-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.45, ALogP 1.65, HBA 8, HBD 3, PSA 130.48, QED 0.47
Compound (SMILES): Cc1ccc(N2CCC(C)(NC(=O)c3ccc(-n4cnnc4)cc3Cl)C2)c([N+](=O)[O-])c1
InChIKey: CNNWJYRXNDWIEJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.89, ALogP 3.54, HBA 7, HBD 1, PSA 106.19, QED 0.48
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@H]3CN([C@@H]4CCc5cccc(F)c54)C[C@@H]3N(C)C)cc2)CC1
InChIKey: HONKOMBKMLYRBQ-ARMFNRFLSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to His tagged human EED (77 to 441 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method
Measurement: Kd = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 450.6, ALogP 3.51, HBA 4, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(C(=O)OC(C)(C)C)CC[C@]314
InChIKey: JAZZMBNYLJZYMJ-UUVMSNNQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 536.63, ALogP 3.92, HBA 7, HBD 1, PSA 101.68, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(N2CCN(C)CC2)c1
InChIKey: XUJBUNIMGITKPH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 543.67, ALogP 5.62, HBA 7, HBD 3, PSA 89.18, QED 0.2
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: CQBNRSDDOYHZFV-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.66, ALogP 5.44, HBA 8, HBD 2, PSA 118.45, QED 0.23
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1C(F)(F)F
InChIKey: SOPPQTGCORLOLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human A2058 cells assessed as reduction in phosphorylation of S6 at ser235/236 residues after 1 hr by in-cell Western method
Measurement: IC50 = 1638 nM (pChEMBL 5.789999961853027)
Descriptors: MW 411.39, ALogP 1.21, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: WRGBEYNJXNFSHM-QADYPTBRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]peptide YY from human Y2 receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1728.13
Compound (SMILES): O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIKey: FZGVEBXBKIDUTK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 495.4, ALogP 5.2, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccc(Cl)cn1.NC(CO)(CO)CO
InChIKey: XYBUMYHAEGDOME-SBSPUUFOSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 381.21, ALogP 4.69, HBA 5, HBD 1, PSA 85.45, QED 0.67
Compound (SMILES): CN1C=CN(C2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: AQFGHGLWLXRTDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX-2 in rat peritoneal macrophages assessed as reduction in PGE2 production using radiolabelled-arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 387.39, ALogP 1.62, HBA 6, HBD 2, PSA 81.91, QED 0.82
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C1CNCC(=O)N1CC2
InChIKey: LVBJEZPSLPIGDT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 557.08, ALogP 3.84, HBA 9, HBD 3, PSA 125.55, QED 0.4
Compound (SMILES): c1ccc(CC2CCN(CCCn3nnnc3-c3cccc4ccccc34)CC2)cc1
InChIKey: BGQYQLGWRUPAFF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of re-uptake of [3H]-NE at human NET expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.55, ALogP 4.84, HBA 5, HBD 0, PSA 46.84, QED 0.44
Compound (SMILES): CC(C)c1cc(C(=O)N2CCC(NC(=O)c3ccccc3)C2)[nH]n1
InChIKey: RNQBSNIBYKAZGI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A in human PC9 cells assessed as increase in H3K4me3 level after 5 days by mass-spectrometric method
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 326.4, ALogP 2.18, HBA 3, HBD 2, PSA 78.09, QED 0.9
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCC#N)cc1OC2(C)C
InChIKey: PGSJGFYQNYPKOJ-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1 receptor in rat brain membranes assessed as reduction in forskolin-stimulated cAMP level measured from 3 data points after 30 mins
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 397.52, ALogP 5.13, HBA 5, HBD 1, PSA 79.55, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: XPOIVNVEXHJMNH-IOMDMTNGSA-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 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 491.45, ALogP 3.45, HBA 8, HBD 7, PSA 180.69, QED 0.15
Compound (SMILES): C[C@@H](O)[C@H](NC1CCCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: WMKMNGGQZVAVEG-KCLXCVNFSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.58, ALogP 2.14, HBA 6, HBD 4, PSA 94.06, QED 0.3
Compound (SMILES): Cc1cccc(-c2cc(C)nc(C3CCN(C(=O)c4cc(C(C)C)n[nH]4)C3)c2)c1
InChIKey: DWKIUDZFZWEOFL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing Eu-labeled H3K4me1-2 antibody, and streptavidin-XL665) were purchased from Cis-Bio International. Plates were read on an Envision multi-label plate reader (Perkin Elmer).The HTRF assay mixture contained 2 nM full length KDM5A enzyme, 100 nM H3K4Me3 peptide substrate, 1 uM 2-OG, 100 uM Fe2+, 500 uM ascorbate. 50 mM HEPES pH 7.0 buffer, 0.01% Triton-X 100, 2 mM DTT, 0.25% DMSO at a final volume of 10 uL.The enzyme reaction was carried out at room temperature in black Proxiplate 384-Plus plate (Corning. Costar) within 30 minutes, in the presence of varying concentration of a test compound. At the end of enzyme reaction, 5 uL of 1 mM EDTA were added to quench the reaction and then the detection reagents (5 uL) were added to give final concentrations of 0.5 nM Eu-labeled H3K4me1-2 antibody, and 50 nM streptavidin-XL665. The plates were incubated at room temperature for 60 minutes and then read in the Envision plate reader. The readouts were transformed into % inhibition, and IC50 value of a test compounds was generated by using four parameters curve fitting (Model 205 in XLFIT5, iDBS).
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 388.52, ALogP 4.84, HBA 3, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1cccc(NCc2nnc(-c3ccncc3)n2CCO)c1
InChIKey: AEAIPRJCBYGHJK-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 496.49, ALogP 3.89, HBA 7, HBD 3, PSA 104.96, QED 0.32
Compound (SMILES): CNc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
InChIKey: GZZUNAQJDDFJJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 386.25, ALogP 4.51, HBA 6, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: OLIYOGQBXIVJLB-SNWZINOJSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1487.85
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1ccc(N3CCN(C4CCCCC4)CC3)cc12
InChIKey: ABAXWYZDUGPQFC-QDPGVEIFSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 459.63, ALogP 5.71, HBA 4, HBD 0, PSA 36.02, QED 0.59
Compound (SMILES): Cc1cc(C2=NN(CC3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc(C)c1N
InChIKey: AUEHVKZCUPPOIK-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Antagonist activity at closed state of GluA4 (unknown origin) assessed as reduction in glutamate-induced current response in presence of 100 uM glutamate
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 499.37, ALogP 3.29, HBA 7, HBD 1, PSA 98.74, QED 0.65
Compound (SMILES): CC1CCC(C)N1C(=O)CNC(=O)Nc1ccc2cnccc2c1
InChIKey: BGPQOVRSQPXNFD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 326.4, ALogP 2.76, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-IRXDYDNUSA-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): O=C(NCCCCc1ccc(O)cc1)c1cc2ccc(O)cc2oc1=O
InChIKey: GWBRUFXAFPGUAJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human AKR1B1 using pyridine-3-aldehyde as substrate
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 353.37, ALogP 2.96, HBA 5, HBD 3, PSA 99.77, QED 0.47
Compound (SMILES): O=C(NCCCc1cccc(O)c1)c1cc2ccc(O)cc2oc1=O
InChIKey: HOXOCVYGMMQSGX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human AKR1B1 using pyridine-3-aldehyde as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 339.35, ALogP 2.57, HBA 5, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): CNCCN1CC(NCc2cccc(F)c2)C1
InChIKey: GJSRTOARMZMCJN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of methyl transfer activity of PRMT6 (unknown origin) using 3H-SAM as cofactor and biotin labeled peptide substrate by scintillation proximity assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 237.32, ALogP 0.82, HBA 3, HBD 2, PSA 27.3, QED 0.77
Compound (SMILES): COc1ccc(/C=C/C2=NN(CCCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccccc32)cc1.Cl
InChIKey: RMLZQCPAEHCMJW-GDHRODDYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 530.67, ALogP 6.96, HBA 4, HBD 1, PSA 71.16, QED 0.23
Compound (SMILES): COC(=O)N[C@@H]1CC(C)(C)c2ccc(Nc3nc(NC4CC4)c4occc4n3)cc2NC1=O
InChIKey: IHKYWLSKEVXVIJ-QGZVFWFLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in human Ramos B cells assessed as decrease in intracellular calcium flux measured for 3.5 mins by calcium-5 dye based FLIPR assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 450.5, ALogP 3.89, HBA 8, HBD 4, PSA 130.41, QED 0.46
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2cnnc12
InChIKey: LDLCJJXQJNSUAB-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 368.3, ALogP 2.84, HBA 7, HBD 1, PSA 94.3, QED 0.6
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4ccccc34)cc2)CC1
InChIKey: WSRSUSKJBOADHJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 442.53, ALogP 3.1, HBA 7, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1
InChIKey: MJKPZFAVGMHXNU-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.55, ALogP 4.53, HBA 3, HBD 2, PSA 65.2, QED 0.45
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc([C@@H](CO)[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: KAHGRMMSKGUZKR-KDOFPFPSSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 = 2911 nM (pChEMBL 5.539999961853027)
Descriptors: MW 465.38, ALogP 3.61, HBA 4, HBD 2, PSA 82.63, QED 0.71
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: BEEZLCXPYHBJIG-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.66, ALogP 5.28, HBA 6, HBD 1, PSA 97.3, QED 0.32
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC(=O)OCCCCBr)cc1OC2(C)C
InChIKey: CDXTXOOFOAEXDG-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 437.37, ALogP 5.26, HBA 4, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3sc(CN4CC[C@H]5[C@@H](CCc6nnc(C(F)(F)F)n65)C4)cc3n2)c1
InChIKey: GYWXPCAFNAFZEC-UWJYYQICSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 571.63, ALogP 4.52, HBA 10, HBD 1, PSA 92.43, QED 0.38