lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: FCZJGSJJCCOPTN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 369.6, ALogP 4.44, HBA 2, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3sc4c(c3c(=O)n2C)CCCC4)CC1
InChIKey: VQFTZVYHMWKLKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.69, ALogP 4.19, HBA 8, HBD 0, PSA 50.6, QED 0.28
Compound (SMILES): CC(=O)N[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(C)=O
InChIKey: JOIOEIGILSPPFJ-AQZFQLLWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against recombinant HIV-1 protease using 125 I-SPA (scintillation proximity assay)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 632.85, ALogP 3.97, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2cn1)c1cc2ccccc2cn1
InChIKey: OFDHFSOXKZFXTL-XQMIECQYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against recombinant HIV-1 protease using 125 I-SPA (scintillation proximity assay)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 859.08, ALogP 7.66, HBA 7, HBD 5, PSA 162.41, QED 0.07
Compound (SMILES): CCOc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: KOEKNDUNWSNVCY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.38, ALogP 4.53, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(OC)c2)c1
InChIKey: OOHRWJVEUNNVTP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 367.4, ALogP 3.87, HBA 4, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(-c3ccc(Br)cc3)cc2Cl)CCC1
InChIKey: OKJWIVJPECTVBF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 420.69, ALogP 5.27, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): NNC(=O)c1ccc2ccccc2c1
InChIKey: RARLPRMZJNIQGU-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 99600 nM (pChEMBL 4)
Descriptors: MW 186.21, ALogP 1.44, HBA 2, HBD 2, PSA 55.12, QED 0.4
Compound (SMILES): NC(=O)c1ccc2ccccc2c1
InChIKey: JVXXKQIRGQDWOJ-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 171.2, ALogP 1.94, HBA 1, HBD 1, PSA 43.09, QED 0.7
Compound (SMILES): N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2cc3c(ccc5ccccc53)cc2-4)C1
InChIKey: QYQUMHWYIJBNPE-MRXNPFEDSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq DNA polymerase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 481.48, ALogP 4.78, HBA 6, HBD 2, PSA 97.79, QED 0.35
Compound (SMILES): N#CC(C#N)=C1Nc2ccccc2N1CCNCc1ccc(CN2CCCCC2)o1
InChIKey: LFWBAKOCTYKRQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 402.5, ALogP 3.55, HBA 7, HBD 2, PSA 91.26, QED 0.54
Compound (SMILES): CCN(C)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1
InChIKey: NPDBRPLRDKQUMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 328.42, ALogP 0.98, HBA 7, HBD 2, PSA 91.26, QED 0.54
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BTADMPSPCKEPPQ-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV-1 protease was determined using spectrofluorimetric assay.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 559.13, ALogP 5.28, HBA 5, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(C)(=O)=O
InChIKey: RZUMCHZLGMPYLF-GMQQYTKMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV-1 protease was determined using spectrofluorimetric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 597.74, ALogP 1.6, HBA 7, HBD 4, PSA 171.79, QED 0.21
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: MHKORSIIJIQRMD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 366.8, ALogP 5.35, HBA 2, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)cc(Cl)c2Cl)cc1N1CCNCC1
InChIKey: MNVBYOALLQVEHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 495.23, ALogP 3.97, HBA 5, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): CCCN(c1[nH]cnc2ncnc1-2)n1ccc2ccccc21
InChIKey: YLXLGAOEMZMTCN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 292.35, ALogP 2.94, HBA 5, HBD 1, PSA 62.63, QED 0.63
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)Nc2cccc(B(O)O)c2)C(=O)O)cc1
InChIKey: ONOSXQXDILCQLT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase (DHFR) from human cells (WI-L2/M4).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 573.38
Compound (SMILES): N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2cc3c(ccc5ccccc53)cc2-4)C1
InChIKey: QYQUMHWYIJBNPE-INIZCTEOSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq DNA polymerase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 481.48, ALogP 4.78, HBA 6, HBD 2, PSA 97.79, QED 0.35
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: BPYWAEYELHNMCD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.45, ALogP 6.46, HBA 4, HBD 0, PSA 32.26, QED 0.44
Compound (SMILES): CCCN(c1ccncc1)n1c2ccccc2c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: KUKSICQKSBGDSV-WLHGVMLRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 4.87, HBA 3, HBD 0, PSA 21.06, QED 0.54
Compound (SMILES): CCCN(c1ccncc1)n1cccn1.O=C(O)/C=C/C(=O)O
InChIKey: BOUBQAHEWYSCCH-WLHGVMLRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.26, ALogP 1.96, HBA 4, HBD 0, PSA 33.95, QED 0.76
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc2c(c1)cnn2Nc1ccncc1
InChIKey: AMAFHSJSCNHJAA-WLHGVMLRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.24, ALogP 2.31, HBA 4, HBD 1, PSA 42.74, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c(OC)c1
InChIKey: YNOBLRNMHUJAER-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.38, ALogP 4.15, HBA 4, HBD 2, PSA 84.86, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)cc(F)c2Cl)cc1N1CCNCC1
InChIKey: IVLNRRMEFFUBCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 478.77, ALogP 3.46, HBA 5, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): CCCN(c1ccncc1)n1ncc2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: YSSNAKHTYQUUHB-WLHGVMLRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 3.11, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2[N+](=O)[O-])CCC1
InChIKey: OIGWYJYADHFKTI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 436.34, ALogP 4.66, HBA 5, HBD 2, PSA 118.77, QED 0.5
Compound (SMILES): Nc1ccc(C(=O)NO)cc1
InChIKey: DKGYBSPSUUVQRL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 1395 nM (pChEMBL 5.860000133514404)
Descriptors: MW 152.15, ALogP 0.39, HBA 3, HBD 3, PSA 75.35, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)cc(Cl)c2Br)cc1N1CCNCC1
InChIKey: PMALUVZYQDIKRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 539.68, ALogP 4.08, HBA 5, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(-c3ccc(Br)cc3)cc2F)CCC1
InChIKey: GIIDFVVSUHVPKN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 404.24, ALogP 4.76, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2F)CCC1
InChIKey: CTKBCQCRHRCICI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 409.34, ALogP 4.89, HBA 3, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2F)CCC1
InChIKey: DBRJXMROBRZYJK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 409.34, ALogP 4.89, HBA 3, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): O=C(NO)c1ccc(Br)cc1
InChIKey: VESPFSJNQMGUCQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 216.03, ALogP 1.57, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc2c(c1)c1ccccc1n2Nc1ccncc1
InChIKey: VFLCTSVVOXXGMD-WLHGVMLRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 4.06, HBA 3, HBD 1, PSA 29.85, QED 0.59
Compound (SMILES): NCCCCCCCCCCCCc1c[nH]cn1
InChIKey: IPTWWGFBGODTAQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 251.42, ALogP 3.81, HBA 2, HBD 2, PSA 54.7, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)cc(Br)c2F)cc1N1CCNCC1
InChIKey: LIXZBFFJVFHSQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 523.22, ALogP 3.57, HBA 5, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc(O)c3cc(-c4ccccc4)sc3n2)CC1
InChIKey: FFCAMAURCVSEJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 492.67, ALogP 5.38, HBA 8, HBD 1, PSA 61.72, QED 0.2
Compound (SMILES): CCCN(c1ccncc1)n1cc(C(C)=O)c2ccccc21
InChIKey: DFZMRCICMFOMSN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 293.37, ALogP 3.92, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): CCCN(c1ccncc1)n1cc(C#N)c2ccccc21
InChIKey: JWHRWJZJTWFYRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 276.34, ALogP 3.59, HBA 4, HBD 0, PSA 44.85, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)cc(Br)c2Cl)cc1N1CCNCC1
InChIKey: PJRLYYYMLZBORD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 539.68, ALogP 4.08, HBA 5, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): COc1cc(C)cc(OC)c1OC
InChIKey: KCIZTNZGSBSSRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1-4900 nM.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 182.22, ALogP 2.02, HBA 3, HBD 0, PSA 27.69, QED 0.72
Compound (SMILES): O=C(NO)c1ccc(C(F)(F)F)cc1
InChIKey: UNALIBYADVEBGQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 205.13, ALogP 1.82, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): N#Cc1ccc(C(=O)NO)cc1
InChIKey: DAKDWRYLIPLFNB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 162.15, ALogP 0.68, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Br)c2Cl)cc1N1CCNCC1
InChIKey: SWYUHORONVNNJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.23, ALogP 3.97, HBA 5, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Br)cc1N1CCNCC1
InChIKey: RPKLCSFXSWUCLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 495.23, ALogP 3.97, HBA 5, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1cnn(Nc2ccncc2)c1
InChIKey: LACNYBMZWJBWCU-WLHGVMLRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.18, ALogP 1.15, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): CCCC(c1ccncc1)n1ccc2ccccc21
InChIKey: QHMFRKMGCLKZRZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 250.34, ALogP 4.43, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(COC(=O)NCc2cccc[n+]2CC)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: NOKITBQLPUDHIH-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.72, ALogP 7.5, HBA 3, HBD 1, PSA 51.44, QED 0.17
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(-c3cccc4ccccc34)cc2C(F)(F)F)CCC1
InChIKey: NRTPIPPVPSTKAB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 425.41, ALogP 6.03, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1
InChIKey: NRYPFPIXIULNBI-OWHBQTKESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV-1 protease was determined using spectrofluorimetric assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 659.81, ALogP 3.03, HBA 7, HBD 4, PSA 171.79, QED 0.14
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccn1)S(=O)(=O)c1ccccc1
InChIKey: OVJXCZLLFSJYDS-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV-1 protease was determined using spectrofluorimetric assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 639.78, ALogP 2.38, HBA 8, HBD 4, PSA 181.02, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)cc2Cl)cc1
InChIKey: LNLNINYEZCZTON-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.9, ALogP 5.81, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2C(F)(F)F)CCC1
InChIKey: NRVYUULCQBIOLP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 459.34, ALogP 5.77, HBA 3, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): Oc1nc(SCCCN2CCN(c3ncccn3)CC2)nc2sc3c(c12)CCCC3
InChIKey: LJXSPULNMOJIGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.61, ALogP 3.37, HBA 9, HBD 1, PSA 78.27, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1C(C)(C)C.[I-]
InChIKey: SMGCEPQQFPXIIW-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 537.81, ALogP 8.08, HBA 3, HBD 0, PSA 50.49, QED 0.15
Compound (SMILES): CCCN(c1ccncc1)n1cc(CC)c2ccccc21
InChIKey: KHGNFQVPPCBUSI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.39, ALogP 4.28, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): CCOCCOc1ccc([P@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: OATYFBJQDLKLNJ-QGFSVNGOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against recombinant human Matrix metalloprotease-1
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 516.45, ALogP 3.82, HBA 6, HBD 2, PSA 97.33, QED 0.2
Compound (SMILES): CCSC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O
InChIKey: QZYHZMLBKKTOQU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Evaluated for its competitive inhibitory activity against Cytochrome P450 19A1 with the use of human placental microsomal preparation
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 346.54, ALogP 5.17, HBA 3, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC12CCC3C(CCC4=C(Sc5ccc(N)cc5)C(=O)CCC43C)C1CCC2=O
InChIKey: HIKKUMIMNQGLJW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Evaluated for its competitive inhibitory activity against Cytochrome P450 19A1 with the use of human placental microsomal preparation
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.6, ALogP 5.79, HBA 4, HBD 1, PSA 60.16, QED 0.63
Compound (SMILES): Oc1nc(SCCCN2CCN(c3cccc4ccccc34)CC2)nc2sc(-c3ccccc3)cc12
InChIKey: KALFDTHGRWHRJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 512.7, ALogP 6.52, HBA 7, HBD 1, PSA 52.49, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)cc(Br)c2Br)cc1N1CCNCC1
InChIKey: GMGKSUSKKGJKNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 584.13, ALogP 4.19, HBA 5, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)cc1
InChIKey: UXFKANSLEGFKHX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 355.37, ALogP 4, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
InChIKey: YCXFHPUBGMMWJQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards gastrin/Cholecystokinin type B receptor from rat brain using [125I]CCK-8 as the radioligand
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 516.6, ALogP 5.52, HBA 4, HBD 2, PSA 90.87, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccccc1)NO
InChIKey: UVDDFTZLVFIQFL-VOTSOKGWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 163.18, ALogP 1.21, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): C/C(=C\c1ccc2ccccc2c1)C(=O)N(C)O
InChIKey: RFWYMZZGCRBEEN-PKNBQFBNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 241.29, ALogP 3.09, HBA 2, HBD 1, PSA 40.54, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)N(O)c1ccccc1
InChIKey: OSTLUPOHWIAJIK-ACCUITESSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 289.33, ALogP 4.28, HBA 2, HBD 1, PSA 40.54, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C
InChIKey: CAHSGQBFNKNXSA-IISJEUGJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against recombinant HIV-1 protease using 125 I-SPA (scintillation proximity assay)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 749.01, ALogP 6.75, HBA 7, HBD 5, PSA 155.09, QED 0.14
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccncc1)c1ccncc1
InChIKey: HUBIEGVWOGXGJF-HUQFNPNXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against recombinant HIV-1 protease using 125 I-SPA (scintillation proximity assay)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 758.96, ALogP 5.35, HBA 7, HBD 5, PSA 162.41, QED 0.1
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccccn1)c1ccccn1
InChIKey: XWDMGKBHJQXHIJ-FSJFJMGQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against recombinant HIV-1 protease using 125 I-SPA (scintillation proximity assay)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 758.96, ALogP 5.35, HBA 7, HBD 5, PSA 162.41, QED 0.1
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1cccnc1)c1cccnc1
InChIKey: PZPGURWJKIYKBQ-HUQFNPNXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against recombinant HIV-1 protease using 125 I-SPA (scintillation proximity assay)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 758.96, ALogP 5.35, HBA 7, HBD 5, PSA 162.41, QED 0.1
Compound (SMILES): CCOCCOc1ccc([P@@](=O)(OCC)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: SQYRXZTYDRVAMZ-ROTAYESASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against recombinant human Matrix metalloprotease-1
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 448.46, ALogP 2.89, HBA 6, HBD 2, PSA 97.33, QED 0.25
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1C(=O)O
InChIKey: RQPVXOUSZLDZFI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 3.03, HBA 2, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc(O)c3c(n2)sc2ccccc23)CC1
InChIKey: QPXPJDFOHGNPFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 466.63, ALogP 4.86, HBA 8, HBD 1, PSA 61.72, QED 0.24
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: GNCZTZCPXFDPLI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.7, ALogP 4.7, HBA 2, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): COc1ccc(OC)c2c1CC(C)C2=O
InChIKey: PJJMKVJLFRGNKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1.3-380 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 206.24, ALogP 2.08, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): CC1Cc2cc3c(cc2C1=O)OCO3
InChIKey: ZSOHEKFEVDPZKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1.3-380 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 190.2, ALogP 1.79, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)(C)S(C)(=O)=O
InChIKey: QJMAYXGAURCBTD-GIKUREFASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against P2 site in HIV protease.
Measurement: Ki = 0.172 nM (pChEMBL 9.760000228881836)
Descriptors: MW 733.98, ALogP 4.04, HBA 8, HBD 4, PSA 157.8, QED 0.22
Compound (SMILES): Cc1c2n(c3ccccc13)CCCn1c-2c(CC(=O)NCCCCCCCCCCCC(=O)O)c2ccccc21
InChIKey: LMEHSESOFQPVIF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 541.74, ALogP 7.62, HBA 4, HBD 2, PSA 76.26, QED 0.16
Compound (SMILES): CCCSC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O
InChIKey: KECSLKZJFNOOFU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Evaluated for its competitive inhibitory activity against Cytochrome P450 19A1 with the use of human placental microsomal preparation
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 360.56, ALogP 5.56, HBA 3, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): NC(N)=NCCCC(N)C(=O)NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)C(O)C1O
InChIKey: JPBLSVNUKDDJAB-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: Inhibition of Tat peptide binding to HIV-1 TAR RNA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 478.55, ALogP -6.58, HBA 12, HBD 11, PSA 296.96, QED 0.08
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)C(CCN1CCOCC1)CC2
InChIKey: IRFDYMHWMBALRS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition constant for in vitro inhibition of [3H]-SCH- 23390 binding to striatal membranes Dopamine receptor D1
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 290.41, ALogP 2.35, HBA 3, HBD 1, PSA 45.33, QED 0.93
Compound (SMILES): O=C(Cc1cn(CCCn2cccc2)c2ccccc12)NCCCCCCCCCCCOP(=O)(O)c1ccccc1Cl
InChIKey: IXPYZYYBMRMWCK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 626.18, ALogP 7.88, HBA 5, HBD 2, PSA 85.49, QED 0.08
Compound (SMILES): CCN(CC)CC.O=C(Cc1cn(CCn2ccc3cc(Cl)ccc32)c2ccccc12)NCCCCCCCCCCCCOP(=O)(O)OC1CCCCC1
InChIKey: OTHJVUUIFJPCGT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 698.28, ALogP 9.98, HBA 6, HBD 2, PSA 94.72, QED 0.07
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
InChIKey: FCXJOLOVMMCCLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 395.47, ALogP 4.17, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: SLKINRYPDMWIAL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 392.25, ALogP 5.07, HBA 2, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC(C)C)CC(C)C2=O
InChIKey: LTSJAOJBDFVFJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1.3-380 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 234.29, ALogP 2.86, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): COc1ccc2c(c1OC)C(=O)C(C)C2
InChIKey: UCMACRIRPLDMDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1.3-380 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 206.24, ALogP 2.08, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(=O)C(C)C2
InChIKey: VXKMGRRBRAIZKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1.3-380 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 176.21, ALogP 2.07, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(ccc(O)c2O)C1
InChIKey: JQHSYAQISCFWOK-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity of compound for Dopamine receptor D1 using [3H]-SCH- 23390
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 263.38, ALogP 3.08, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CCN(CC)CC.O=C(Cc1cn(CCn2ccc3cc(Cl)ccc32)c2ccccc12)NCCCCCCCCCCCCOP(=O)(O)Oc1cccc(Cl)c1
InChIKey: YKQRETUFEBYILF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 726.68, ALogP 10.36, HBA 6, HBD 2, PSA 94.72, QED 0.06
Compound (SMILES): CCN(CC)CC.N#CCCOP(=O)(O)OCCCCCCCCCCCCNC(=O)Cc1cn(CCn2ccc3cc(Cl)ccc32)c2ccccc12
InChIKey: MGEIZXKSHOTNGG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 669.2, ALogP 8.56, HBA 7, HBD 2, PSA 118.51, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(OC)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QFVUNUQQZFBNDU-MTGCXMICSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 in guinea pig brain using [3H]U-69593 as radioligand.
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1375.69
Compound (SMILES): NC(=O)CNCc1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: ZBEJIFHLSRYHPP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain mitochondria MAOA by radioenzymatic assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 304.78, ALogP 2.49, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): Cc1ccccc1F
InChIKey: MMZYCBHLNZVROM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1-4900 nM.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 110.13, ALogP 2.13, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(F)ccc1C(=O)O
InChIKey: DIGJNBCWYZJIKI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.25, ALogP 4.19, HBA 2, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): Oc1nc(SCCCN2CCN(c3cccc4ccccc34)CC2)nc2sc3c(c12)CCCC3
InChIKey: PXRSOMRPEYXTDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 490.7, ALogP 5.73, HBA 7, HBD 1, PSA 52.49, QED 0.21
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCN(c3ccccn3)CC1)CC2=O
InChIKey: QBAMJMVYHOCCMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.45, ALogP 2.66, HBA 5, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): O=C1CC(CN2CCN(c3ccccn3)CC2)Cc2ccccc21
InChIKey: HFXFSRVPQGPLAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 321.42, ALogP 2.65, HBA 4, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)o1
InChIKey: TXJUTRJFNRYTHH-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50 values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed., John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 163.13, ALogP 0.48, HBA 3, HBD 1, PSA 63.07, QED 0.61
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIKey: UZTGAEZWQMNUBC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 369.25, ALogP 3.96, HBA 4, HBD 3, PSA 121.57, QED 0.56
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Br)ccc1C(=O)O
InChIKey: GBCBXTNUYINNAI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 403.15, ALogP 4.81, HBA 2, HBD 3, PSA 78.43, QED 0.69
Compound (SMILES): CSC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O
InChIKey: BZYIICZUVPPSEB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Evaluated for its competitive inhibitory activity against Cytochrome P450 19A1 with the use of human placental microsomal preparation
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 332.51, ALogP 4.78, HBA 3, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc(O)c3c4c(sc3n2)CCCC4)CC1
InChIKey: WJTNHPWGWQAUPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 470.66, ALogP 4.59, HBA 8, HBD 1, PSA 61.72, QED 0.31
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4ccccc4Cl)CC3)nc(O)c2c1C
InChIKey: QHHGYNKBCBHEBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 449.05, ALogP 4.97, HBA 7, HBD 1, PSA 52.49, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(SC)nc3sc4c(c3c2=O)CCCC4)CC1
InChIKey: YDYDCIWNYGYDFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 484.69, ALogP 4.28, HBA 8, HBD 0, PSA 50.6, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3ccccc3c(=O)n2N)CC1
InChIKey: HZNHEMVTHOZKDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 425.56, ALogP 2.42, HBA 8, HBD 1, PSA 76.62, QED 0.27
Compound (SMILES): COc1ccc2c(c1OC)CC(C)C2=O
InChIKey: RRGLXSHXUVBPPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1.3-380 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 206.24, ALogP 2.08, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): COc1cc2c(c(OC)c1OC)C(=O)C(C)C2
InChIKey: NZJAFQIOSNDHPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1.3-380 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 236.27, ALogP 2.09, HBA 4, HBD 0, PSA 44.76, QED 0.81
Compound (SMILES): COc1cccc2c1CC(C)C2=O
InChIKey: MWXYUIGGCLHWEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1.3-380 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 176.22, ALogP 2.07, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2ccc[n+](C)c2)C(C)=O)cc1.[I-]
InChIKey: SSSURSLYDPCTFY-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 481.7, ALogP 6.78, HBA 3, HBD 0, PSA 50.49, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)c1.[I-]
InChIKey: ONGBTCPMMIYJPK-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.7, ALogP 6.78, HBA 3, HBD 0, PSA 50.49, QED 0.18
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4ncccn4)CC3)nc(O)c2c1C
InChIKey: OJRZDACTYREWAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 416.58, ALogP 3.11, HBA 9, HBD 1, PSA 78.27, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2nc(SC)nc3sc4c(c23)CCCC4)CC1
InChIKey: FSQAZOFYPUHOEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 484.69, ALogP 4.89, HBA 8, HBD 0, PSA 50.72, QED 0.26
Compound (SMILES): CCN(CC)CC.Cc1cn(CCCn2cc(CC(=O)NCCCCCCCCCCCCOP(=O)(O)Oc3cccc(Cl)c3)c3ccccc32)c2ccccc12
InChIKey: QCESNGRHLBAKHN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 720.29, ALogP 10.4, HBA 6, HBD 2, PSA 94.72, QED 0.05
Compound (SMILES): Cc1cn(CCCn2cc(CC(=O)NCCCCCCCCCCCCOP(=O)(OCCC#N)Oc3cccc(Cl)c3)c3ccccc32)c2ccccc12
InChIKey: WCCLMKBUGVTUPN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 773.35, ALogP 11.34, HBA 8, HBD 1, PSA 107.51, QED 0.05