lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: ZPPBGECPYXNRPK-TZYAJKAJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 478.64, ALogP 3.02, HBA 4, HBD 3, PSA 90.54, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12
InChIKey: NUXOKPCTWFCPBI-DEYYWGMASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 40150 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.48, ALogP 1.77, HBA 4, HBD 4, PSA 113.32, QED 0.58
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: ASXJYXZVDASYGU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 5.29, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Cc1c(CCO)c(O)oc2nnc(-c3ccccc3)c1-2
InChIKey: KKOOFQBSGFTASN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.29, ALogP 2.39, HBA 5, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nccc2ccccc12)C(C)C
InChIKey: UQGNXMYJQXQLFG-SNRMKQJTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.53, ALogP 1.91, HBA 5, HBD 3, PSA 103.43, QED 0.63
Compound (SMILES): N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)c1ccco1
InChIKey: DISTVSZYONNSDB-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 333.39, ALogP 3.3, HBA 5, HBD 2, PSA 67.08, QED 0.59
Compound (SMILES): CCN1CCS/C1=C\C=C\C1=[N+](CC)CCS1
InChIKey: NXIDBHKWPOTQRS-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: IC50 = 33790 nM (pChEMBL 4.46999979019165)
Descriptors: MW 269.46, ALogP 2.63, HBA 3, HBD 0, PSA 6.25, QED 0.72
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ncccc12)C(C)C
InChIKey: PUQVAXDZGUENDK-YSSFQJQWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 425.53, ALogP 1.91, HBA 5, HBD 3, PSA 103.43, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: AFJAUVAOYWNIAX-NYVOZVTQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 493.61, ALogP 1.24, HBA 5, HBD 4, PSA 133.63, QED 0.37
Compound (SMILES): Cc1cc2c(Nc3ccc(O)cc3)ncnc2s1
InChIKey: WEKQMPHSEGOSDZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 257.32, ALogP 3.45, HBA 5, HBD 2, PSA 58.04, QED 0.69
Compound (SMILES): Nc1ccc2[nH]cnc2c1
InChIKey: WFRXSXUDWCVSPI-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 728000 nM (pChEMBL 3.140000104904175)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)NNc1ccccc1
InChIKey: HIXATJZIAGPDBU-OBJOEFQTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 41320 nM (pChEMBL 4.380000114440918)
Descriptors: MW 349.44, ALogP 0.12, HBA 5, HBD 5, PSA 125.35, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)Nc1cccc2ccccc12)C(C)C
InChIKey: ZYKUINLWYTZBHX-FAQZDJIUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki > 39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 575.71, ALogP 3.72, HBA 6, HBD 5, PSA 137.66, QED 0.19
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1)C(C)C
InChIKey: ORIKUNAARFWEHA-XIRDDKMYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 20070 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.5, ALogP 0.44, HBA 5, HBD 3, PSA 103.43, QED 0.6
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): Oc1cccc(C(O)CNCc2ccc(-c3ccccc3)cc2)c1
InChIKey: UECKKYNEEBRMIL-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human MDA-MB-231 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 319.4, ALogP 3.88, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): Cc1ncc(CN2CC=C(c3ccccc3)CC2)c(N)n1
InChIKey: KABDATZAOUSYES-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3R assessed as inhibition constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 280.37, ALogP 2.66, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12)C(C)C
InChIKey: JSZPIOJRNMIRQD-DOXZYTNZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 398.51, ALogP 2.03, HBA 4, HBD 4, PSA 99.33, QED 0.55
Compound (SMILES): CCCCN1CCc2c1nc1ccc(Br)cc1c2N
InChIKey: XHNLICSHYXRRRU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.23, ALogP 3.74, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): c1ccc(Sc2ccccc2CN2CCCC2)cc1
InChIKey: YPHHLMXERAEIAI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.41, ALogP 4.43, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GXFUZNHIKQMEJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.37, ALogP 4.6, HBA 5, HBD 1, PSA 54.02, QED 0.58
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: YKABHUXQCDNVQB-NOOLENRPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 498.63, ALogP 3.35, HBA 4, HBD 3, PSA 90.54, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(Nc3ccccc3)n2)c1
InChIKey: ZCLYZPAJDYLLCG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Allosteric binding affinity to human CK2alpha (1 to 335 residues) at 300 uM secs by ITC assay
Measurement: Kd = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 297.34, ALogP 4.46, HBA 5, HBD 1, PSA 68.06, QED 0.57
Compound (SMILES): CN1CCc2cc3c(c4c2[C@H]1[C@H](O)c1ccccc1-4)OCO3
InChIKey: NVMGTUCOAQKLLO-DLBZAZTESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 295.34, ALogP 2.66, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(Br)cc21
InChIKey: RQHOUBVKPVABKV-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 382.26, ALogP 1.31, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: DCRDNMUOOIZERA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 324.49, ALogP 2.7, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(OCCCOc2ccccc2)c(Cl)c1
InChIKey: UTCUREXCXPTEBS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as NADP formation
Measurement: IC50 = 18450 nM (pChEMBL 4.730000019073486)
Descriptors: MW 401.9, ALogP 3.37, HBA 7, HBD 2, PSA 98.46, QED 0.69
Compound (SMILES): Cc1cccc2c(N)c3c(nc12)N(C)CC3
InChIKey: FPHSWMLTZQGJIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition by Ellman's method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 213.28, ALogP 2.12, HBA 3, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N1Cc3ccccc3NC1=O)C2
InChIKey: NWXCDQHBVVPPTL-WDNDVIMCSA-N
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]AF-DX 384 from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 315.37, ALogP 2.8, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F
InChIKey: NOOCSNJCXJYGPE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 797.6 nM (pChEMBL 6.099999904632568)
Descriptors: MW 296.25, ALogP 3.85, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(F)cc1
InChIKey: ZJALJNUPIKLBOV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 377.89, ALogP 5.49, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
InChIKey: JMSPCTGDYFVMJZ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.53, ALogP 4.75, HBA 5, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: ZPPBGECPYXNRPK-TZYAJKAJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.64, ALogP 3.02, HBA 4, HBD 3, PSA 90.54, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12
InChIKey: NUXOKPCTWFCPBI-DEYYWGMASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 384.48, ALogP 1.77, HBA 4, HBD 4, PSA 113.32, QED 0.58
Compound (SMILES): Cc1c(CCO)c(O)oc2nnc(-c3ccccc3)c1-2
InChIKey: KKOOFQBSGFTASN-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.29, ALogP 2.39, HBA 5, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nccc2ccccc12)C(C)C
InChIKey: UQGNXMYJQXQLFG-SNRMKQJTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 425.53, ALogP 1.91, HBA 5, HBD 3, PSA 103.43, QED 0.63
Compound (SMILES): CCN1CCS/C1=C\C=C\C1=[N+](CC)CCS1
InChIKey: NXIDBHKWPOTQRS-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: IC50 = 31460 nM (pChEMBL 4.5)
Descriptors: MW 269.46, ALogP 2.63, HBA 3, HBD 0, PSA 6.25, QED 0.72
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ncccc12)C(C)C
InChIKey: PUQVAXDZGUENDK-YSSFQJQWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 12710 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.53, ALogP 1.91, HBA 5, HBD 3, PSA 103.43, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: AFJAUVAOYWNIAX-NYVOZVTQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 493.61, ALogP 1.24, HBA 5, HBD 4, PSA 133.63, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)NNc1ccccc1
InChIKey: HIXATJZIAGPDBU-OBJOEFQTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 349.44, ALogP 0.12, HBA 5, HBD 5, PSA 125.35, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)Nc1cccc2ccccc12)C(C)C
InChIKey: ZYKUINLWYTZBHX-FAQZDJIUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 575.71, ALogP 3.72, HBA 6, HBD 5, PSA 137.66, QED 0.19
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1)C(C)C
InChIKey: ORIKUNAARFWEHA-XIRDDKMYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 26150 nM (pChEMBL 4.579999923706055)
Descriptors: MW 389.5, ALogP 0.44, HBA 5, HBD 3, PSA 103.43, QED 0.6
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): Cc1ncc(CN2CC=C(c3ccccc3)CC2)c(N)n1
InChIKey: KABDATZAOUSYES-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-spiperone from human D4 receptor expressed in CHO cells assessed as inhibition constant
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 280.37, ALogP 2.66, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GXFUZNHIKQMEJC-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 431.37, ALogP 4.6, HBA 5, HBD 1, PSA 54.02, QED 0.58
Compound (SMILES): CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(Br)cc21
InChIKey: RQHOUBVKPVABKV-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 382.26, ALogP 1.31, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(OCCCOc2ccccc2)c(Cl)c1
InChIKey: UTCUREXCXPTEBS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morrison plot analysis
Measurement: Ki = 880.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.9, ALogP 3.37, HBA 7, HBD 2, PSA 98.46, QED 0.69
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
InChIKey: JMSPCTGDYFVMJZ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant APE1 using [35P]-5'-AP-DNA as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 371.53, ALogP 4.75, HBA 5, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): Cc1ncc(CN2CC=C(c3ccccc3)CC2)c(N)n1
InChIKey: KABDATZAOUSYES-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4R
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 280.37, ALogP 2.66, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GXFUZNHIKQMEJC-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.37, ALogP 4.6, HBA 5, HBD 1, PSA 54.02, QED 0.58
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(OCCCOc2ccccc2)c(Cl)c1
InChIKey: UTCUREXCXPTEBS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Competitive inhibition of Escherichia coli DHFR by Lineweaver-Burk plot analysis in presence of H2F
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 401.9, ALogP 3.37, HBA 7, HBD 2, PSA 98.46, QED 0.69
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): Cc1ncc(CN2CC=C(c3ccccc3)CC2)c(N)n1
InChIKey: KABDATZAOUSYES-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 280.37, ALogP 2.66, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GXFUZNHIKQMEJC-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 431.37, ALogP 4.6, HBA 5, HBD 1, PSA 54.02, QED 0.58
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): Cc1ncc(CN2CC=C(c3ccccc3)CC2)c(N)n1
InChIKey: KABDATZAOUSYES-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 280.37, ALogP 2.66, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GXFUZNHIKQMEJC-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.37, ALogP 4.6, HBA 5, HBD 1, PSA 54.02, QED 0.58
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GXFUZNHIKQMEJC-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.37, ALogP 4.6, HBA 5, HBD 1, PSA 54.02, QED 0.58
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GXFUZNHIKQMEJC-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 431.37, ALogP 4.6, HBA 5, HBD 1, PSA 54.02, QED 0.58
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GXFUZNHIKQMEJC-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 431.37, ALogP 4.6, HBA 5, HBD 1, PSA 54.02, QED 0.58
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GXFUZNHIKQMEJC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 431.37, ALogP 4.6, HBA 5, HBD 1, PSA 54.02, QED 0.58
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 365.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 4723.9 nM (pChEMBL 5.329999923706055)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: YBCNXCRZPWQOBR-WVHCHWADSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIKey: TZXJAKPSNICQKT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 552.06, ALogP 4.88, HBA 7, HBD 3, PSA 116.42, QED 0.28
Compound (SMILES): CN1CCc2nc(C(=O)Nc3cc(CC(=O)O)ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: RJAINCFGQGYOGN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 524, ALogP 4.4, HBA 6, HBD 4, PSA 127.42, QED 0.3
Compound (SMILES): CCOC(=O)C(C)c1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIKey: FLHMVCQQCUFIIT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 566.08, ALogP 5.44, HBA 7, HBD 3, PSA 116.42, QED 0.26
Compound (SMILES): CC(C(=O)O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIKey: CZNUHTSLEUMQEY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 538.03, ALogP 4.96, HBA 6, HBD 4, PSA 127.42, QED 0.28
Compound (SMILES): CCOC(=O)C(C)(C)c1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIKey: APXBWNGPVVLQCC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 580.11, ALogP 5.61, HBA 7, HBD 3, PSA 116.42, QED 0.25
Compound (SMILES): CN1CCc2nc(C(=O)Nc3cc(OCC(=O)O)ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: OBNVLLFTELTAFO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 540, ALogP 4.23, HBA 7, HBD 4, PSA 136.65, QED 0.28
Compound (SMILES): COC(=O)C(C)Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIKey: VGFGFTYVCQIFID-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 568.06, ALogP 4.71, HBA 8, HBD 3, PSA 125.65, QED 0.28
Compound (SMILES): CC(Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1)C(=O)O
InChIKey: UNLGLTDNMFDEKW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 554.03, ALogP 4.62, HBA 7, HBD 4, PSA 136.65, QED 0.26
Compound (SMILES): COC(=O)C(C)(C)Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIKey: BGIPEWQFMBRIII-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 582.08, ALogP 5.1, HBA 8, HBD 3, PSA 125.65, QED 0.26
Compound (SMILES): CN1CCc2nc(C(=O)Nc3cc(OC(C)(C)C(=O)O)ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: KKMXUZGEUZKOEQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 568.06, ALogP 5.01, HBA 7, HBD 4, PSA 136.65, QED 0.25
Compound (SMILES): CC(C)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2Cl)c2cc(Cl)ccc21
InChIKey: ZEIRLQGOSHRPHQ-RTBURBONSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 420.34, ALogP 5.18, HBA 2, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): CCOC(=O)CN1C[C@H](c2ccccc2Cl)c2cc(Cl)ccc2[C@@H](CC(C)C)C1=O
InChIKey: TUGVWLAGOWTNBY-NHCUHLMSSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.39, ALogP 5.66, HBA 3, HBD 0, PSA 46.61, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)[C@@H](c1ccccc1Cl)CN(CC(=O)O)C(=O)[C@@H]2CC(C)C
InChIKey: GDJRPHAADWFEKK-WOJBJXKFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.92, ALogP 4.84, HBA 2, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): CC(C)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2Cl)c2cc(F)ccc21
InChIKey: MQUWWAROCCFFLW-RTBURBONSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.88, ALogP 4.67, HBA 2, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): CC(C)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2Cl)c2ccccc21
InChIKey: TVOUXWGXFQPNJZ-MOPGFXCFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.89, ALogP 4.53, HBA 2, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): C=C(C)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2Cl)c2cc(Cl)ccc21
InChIKey: IJZGBQZJIZOIMQ-RTBURBONSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 418.32, ALogP 5.1, HBA 2, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): CC(C)(O)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2Cl)c2cc(Cl)ccc21
InChIKey: AEXOQRGCWFLFBD-QZTJIDSGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.34, ALogP 4.3, HBA 3, HBD 2, PSA 77.84, QED 0.73
Compound (SMILES): O=C(O)CN1C[C@H](c2ccccc2Cl)c2cc(Cl)ccc2[C@@H](Cc2ccccc2)C1=O
InChIKey: NNUVTLUSHGZXSS-FGZHOGPDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.35, ALogP 5.38, HBA 2, HBD 1, PSA 57.61, QED 0.56