lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2c(n(Cc3c(F)cccc3F)c(=O)n1C[C@H]1CCCN1Cc1ccccn1)CCN(Cc1ccc(Cl)cc1)C2
InChIKey: ZYFQUKXLKFLJCB-RUZDIDTESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 592.09, ALogP 4.61, HBA 7, HBD 0, PSA 63.37, QED 0.3
Compound (SMILES): O=c1c2c(n(Cc3c(F)cccc3F)c(=O)n1C[C@@H]1CCCN(C[C@@H]3CCCN3Cc3ccccn3)C1)CCN(Cc1ccc(Cl)cc1)C2
InChIKey: UKXVKKADHVPLJR-MVSFAKPFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 689.25, ALogP 5.32, HBA 8, HBD 0, PSA 66.61, QED 0.22
Compound (SMILES): O=c1c2c(n(Cc3c(F)cccc3F)c(=O)n1C[C@H]1CCCN1CCc1ccccn1)CCN(Cc1ccc(Cl)cc1)C2
InChIKey: RJMQDUQSQDWCOB-AREMUKBSSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 606.12, ALogP 4.65, HBA 7, HBD 0, PSA 63.37, QED 0.28
Compound (SMILES): CN[C@@H](Cn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(Cl)cc1)C2)c1ccccc1
InChIKey: JLFBHKWEJXWJSJ-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 551.04, ALogP 4.51, HBA 6, HBD 1, PSA 59.27, QED 0.35
Compound (SMILES): CN(C)[C@@H](Cn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(Cl)cc1)C2)c1ccccc1
InChIKey: WILRMDUJGFWPPI-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 565.06, ALogP 4.85, HBA 6, HBD 0, PSA 50.48, QED 0.31
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cc(C)c(O)c(C)c2)c(C)s1
InChIKey: IWORMWOSTFKLJS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.43, ALogP 3.49, HBA 4, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)cc(C)c1O
InChIKey: XVOYGDNHJYJIEY-UHFFFAOYSA-N
Target: Cytohesin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99418
Assay: Inhibition of human Arno Sec7 domain-mediated nucleotide exchange in delta17 Arf1 (17 to 181) by BODIPY-GTP based time resolved fluorescence assay
Measurement: Ki = 5120000 nM (pChEMBL 2.2899999618530273)
Descriptors: MW 277.35, ALogP 2.81, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): O=C(c1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: RVBAUHGQSLEOSR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.39, ALogP 5.13, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): O=C(c1cccc(Br)c1)N1c2ccccc2Sc2ccccc21
InChIKey: XWGLMCFWNRNHDU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 382.28, ALogP 5.89, HBA 2, HBD 0, PSA 20.31, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: BXCIQPXSBSOIQX-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 46541 nM (pChEMBL 4.329999923706055)
Descriptors: MW 317.41, ALogP 5.44, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: IZSLOMAFSBIAQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 333.41, ALogP 5.14, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: ODRJXAKDUXFICI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 317.41, ALogP 5.06, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CC(C(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1
InChIKey: JSTQBEJYZPIVJU-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at adrenergic beta3 receptor (unknown origin) by PDSP assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.44, ALogP 5.62, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): O=C(CCc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: UFAZLVHMPFPAHH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 331.44, ALogP 5.45, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): O=C(CCCc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: IDGMQHJPMVCZGQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Antagonist activity at histamine H2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 345.47, ALogP 5.84, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)N1c2ccccc2Sc2ccccc21
InChIKey: IIBSAKGKZGFYNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at serotonin 5HT6 receptor (unknown origin) by PDSP assay
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 6.21, HBA 2, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): NC1CCC(CC2CCC(N(C/C(Cl)=C/c3ccccc3)C(=O)c3cc4cc(OCc5ccccc5)ccc4[nH]3)CC2)CC1
InChIKey: GNXCXWYINLMYGG-JDCMOKTRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 610.24, ALogP 8.94, HBA 3, HBD 2, PSA 71.35, QED 0.19
Compound (SMILES): O=C(c1c2ccccc2cc2ccccc12)N1c2ccccc2Sc2ccccc21
InChIKey: GEDDVJWUHICGPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes BChE
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 403.51, ALogP 7.44, HBA 2, HBD 0, PSA 20.31, QED 0.27
Compound (SMILES): Nc1nc(CCc2ccc3cc[nH]c3c2)cc(=O)[nH]1
InChIKey: VRAZIAJSKFRSIP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by SPR assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 254.29, ALogP 1.62, HBA 3, HBD 3, PSA 87.56, QED 0.66
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cn1c(N)nc(CCc2ccccc2)cc1=O
InChIKey: MALAKURYZJFBLT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 220000 nM (pChEMBL 3.6600000858306885)
Descriptors: MW 229.28, ALogP 1.15, HBA 4, HBD 1, PSA 60.91, QED 0.86
Compound (SMILES): Cn1c(N)nc(CCc2ccc3ccccc3c2)cc1=O
InChIKey: LTYRZHLAUJRMPD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 279.34, ALogP 2.3, HBA 4, HBD 1, PSA 60.91, QED 0.8
Compound (SMILES): Cn1c(N)nc(CCc2ccc3cc[nH]c3c2)cc1=O
InChIKey: IEVOMHWKXAILLY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 268.32, ALogP 1.63, HBA 4, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): Cn1c(N)nc(CCc2cccc(-c3ccccc3)c2)cc1=O
InChIKey: OJPMWSXHQIEAMR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 305.38, ALogP 2.81, HBA 4, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): Cn1c(N)nc(CCc2cccc(-c3cccnc3)c2)cc1=O
InChIKey: JKPVKTCZXDPUPX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by IGEN assay
Measurement: IC50 = 190000 nM (pChEMBL 3.7200000286102295)
Descriptors: MW 306.37, ALogP 2.21, HBA 5, HBD 1, PSA 73.8, QED 0.8
Compound (SMILES): Cn1c(N)nc(CCc2cccc(-c3ccc[nH]3)c2)cc1=O
InChIKey: FIWKGPGHVQEJNS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 294.36, ALogP 2.14, HBA 4, HBD 2, PSA 76.7, QED 0.77
Compound (SMILES): COc1cccc(-c2cccc(CCc3cc(=O)n(C)c(N)n3)c2)c1
InChIKey: VPYGLYRRXAUOPL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by SPR assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 335.41, ALogP 2.82, HBA 5, HBD 1, PSA 70.14, QED 0.78
Compound (SMILES): CC1(c2ccccc2)CC(=O)NC(N)=N1
InChIKey: CJGRNSIXWOGIIC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 190000 nM (pChEMBL 3.7200000286102295)
Descriptors: MW 203.25, ALogP 0.74, HBA 3, HBD 2, PSA 67.48, QED 0.71
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ncccc12
InChIKey: CCGWWGUXCYXFJW-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(-c2ccncc2)n1
InChIKey: DPFVGQNGSOMJSY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 305.36, ALogP 3.71, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIKey: DBPMWRYLTBNCCE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.44, ALogP 1.75, HBA 6, HBD 1, PSA 104.83, QED 0.5
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1
InChIKey: UBDCHKXSBGAGNJ-MFKMUULPSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.33, ALogP 1.9, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2CCCN2C(=O)C2CCCN2)cc1
InChIKey: ZZFRSAFCNPHDAO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 514.52, ALogP 3.95, HBA 7, HBD 3, PSA 126.07, QED 0.46
Compound (SMILES): CCOC(=O)CNC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)NCC(=O)OCC)cc2)C2CCCN2C(=O)C2CCCN2)cc1
InChIKey: JFLWTONGCRBODS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 658.64, ALogP 2.62, HBA 11, HBD 3, PSA 178.67, QED 0.2
Compound (SMILES): NCC(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: APORIKJNLVVUNX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.35, ALogP 3.24, HBA 5, HBD 1, PSA 81.86, QED 0.8
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: WGNKVNLUAVGKQK-MBMZGMDYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 565.61, ALogP 5.71, HBA 7, HBD 2, PSA 120.19, QED 0.2
Compound (SMILES): NCC[C@H](N)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: CMZGHUAWHDIMAC-OYKVQYDMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.42, ALogP 2.96, HBA 6, HBD 2, PSA 107.88, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2CCCN2C(=O)[C@@H](N)CCCCN)cc1
InChIKey: HQZHIDQSFIHLEB-SKCDSABHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 545.58, ALogP 3.66, HBA 8, HBD 4, PSA 166.08, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2CCCN2C(=O)[C@H](CCCCN)NC(=O)OCc2ccccc2)cc1
InChIKey: NZXXSPTYMKQRAI-CYZZXXEPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 679.71, ALogP 5.63, HBA 9, HBD 4, PSA 178.39, QED 0.12
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1Cc2ccccc2[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: WGVTXAVYDDKERH-CQTOTRCISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 613.65, ALogP 6.8, HBA 7, HBD 2, PSA 120.19, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: FIZLAMUFFLKTOQ-VONFDHPCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Kd = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 464.5, ALogP 5.75, HBA 5, HBD 1, PSA 81.86, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2c3ccccc3CN2C(=O)[C@@H](N)CCCCN)cc1
InChIKey: MKKBABAOGFLBRQ-MBCWZBCWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 593.62, ALogP 4.75, HBA 8, HBD 4, PSA 166.08, QED 0.17
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1P(=O)(Oc1ccc(NC(C)=O)cc1)Oc1ccc(NC(C)=O)cc1
InChIKey: BDKKUJXOTBQXCJ-SVCRPZOUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 578.61, ALogP 5.67, HBA 7, HBD 3, PSA 140.06, QED 0.26
Compound (SMILES): CN(C)CCC(Oc1ccccc1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: GMAJNYRLILNPJN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 396.58, ALogP 5.01, HBA 4, HBD 0, PSA 24.94, QED 0.5
Compound (SMILES): CSc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: ZJAKASJNDYDJES-RRPNLBNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 436.67, ALogP 5.95, HBA 4, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCCCC4)ncc32)cc1
InChIKey: PRLJSGHDMGISHB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.55, ALogP 3.92, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4cccc(CN5CCCCC5)n4)ccc32)cc1
InChIKey: UGDRNJYUOIZTTP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4cccc(CN5CCCCC5)c4)ccc32)cc1
InChIKey: HAUQDPMQHAJUER-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 458.67, ALogP 6.76, HBA 4, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cccc(Oc4cccc(CN5CCCCC5)c4)c32)cc1
InChIKey: RDBZJBIXPLABFL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 458.67, ALogP 6.76, HBA 4, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccnc(CN5CCCCC5)c4)ccc32)cc1
InChIKey: JIAHUHYIBFOBFK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cccc(Oc4ccnc(CN5CCCCC5)c4)c32)cc1
InChIKey: AHDIGRGVUXUPBL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4cncc(CN5CCCCC5)c4)ccc32)cc1
InChIKey: NZWFFJWOAKYYID-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cccc(Oc4cncc(CN5CCCCC5)c4)c32)cc1
InChIKey: QDKMCOBSBCRFOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4cc(CN5CCCCC5)ccn4)ccc32)cc1
InChIKey: AWKILERFBATDPB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCCCC5)cc4)ccc32)cc1
InChIKey: XCHACIZNQYTKBT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 458.67, ALogP 6.76, HBA 4, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCCCC5)nc4)ccc32)cc1
InChIKey: VLEAGNJHWYVHPR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCCCC5)cn4)ccc32)cc1
InChIKey: UCIGGFFPBMFKPO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCOCC5)cn4)ccc32)cc1
InChIKey: OBQGUQBIJPHQCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 461.63, ALogP 5.01, HBA 6, HBD 0, PSA 37.83, QED 0.48
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCC(F)CC5)cn4)ccc32)cc1
InChIKey: KWIGMVZMURUWHZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 477.65, ALogP 6.11, HBA 5, HBD 0, PSA 28.6, QED 0.4
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4nc(CN5CCCCC5)cs4)ccc32)cc1
InChIKey: ISCCKNOQYHJXGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 465.69, ALogP 6.22, HBA 6, HBD 0, PSA 28.6, QED 0.4
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4nc(CN5CCOCC5)cs4)ccc32)cc1
InChIKey: UOWNRACHYJYUBG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 467.66, ALogP 5.07, HBA 7, HBD 0, PSA 37.83, QED 0.47
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ncc(CN5CCCCC5)s4)ccc32)cc1
InChIKey: OIWLTELSYHQZCA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 465.69, ALogP 6.22, HBA 6, HBD 0, PSA 28.6, QED 0.4
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1O
InChIKey: DOJGVPNUBHKCND-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 4.01, HBA 6, HBD 2, PSA 70.76, QED 0.69
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC
InChIKey: WUXDFTYUVPKGCE-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 4.31, HBA 6, HBD 1, PSA 59.76, QED 0.66
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OC1CCCC1
InChIKey: JVRMWPFNOXAMFI-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.54, ALogP 5.23, HBA 6, HBD 1, PSA 59.76, QED 0.56
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCC(C)C
InChIKey: PEEULTQGCKYEQB-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 4.95, HBA 6, HBD 1, PSA 59.76, QED 0.57
Compound (SMILES): CCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC
InChIKey: AQMDQWAARXFGOY-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 4.7, HBA 6, HBD 1, PSA 59.76, QED 0.6
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1F
InChIKey: NYAIYQKWZFWRCU-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.44, ALogP 4.44, HBA 5, HBD 1, PSA 50.53, QED 0.7
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1Cl
InChIKey: JVCJWEYSNNCGKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 385.9, ALogP 4.96, HBA 5, HBD 1, PSA 50.53, QED 0.65
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1C
InChIKey: INJANJCUJJBGTM-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.48, ALogP 4.61, HBA 5, HBD 1, PSA 50.53, QED 0.69
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC
InChIKey: SYNXMLXHBZIEOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 460.56, ALogP 2.96, HBA 8, HBD 2, PSA 119.92, QED 0.53
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)cc(OCC)c1N
InChIKey: OFGZKSUTEKHHAS-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.6, ALogP 2.93, HBA 9, HBD 3, PSA 145.94, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
InChIKey: LOBCDGHHHHGHFA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.36, ALogP 1.75, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): CC1=C(C(=O)OCCOCCOCCOCCO)C(c2cccc(O)c2)NC(=S)N1
InChIKey: CLCAHXLGXIDKFM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 440.52, ALogP 0.77, HBA 8, HBD 4, PSA 118.51, QED 0.2
Compound (SMILES): COc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: COQPVKMATNFNLG-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 14245 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.42, ALogP 3.07, HBA 7, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncc5cc[nH]c5c43)c2=O)cc1
InChIKey: FGQIFROFERTXDJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5b expressed in HEK293 cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.39, ALogP 3.79, HBA 5, HBD 1, PSA 63.57, QED 0.51
Compound (SMILES): O=c1c2sc3ncc4cc[nH]c4c3c2ncn1-c1ccc(Cl)cc1
InChIKey: GOYJLRKZEAXDRY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 352.81, ALogP 4.13, HBA 5, HBD 1, PSA 63.57, QED 0.49
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncc5cc[nH]c5c43)c2=O)cc1
InChIKey: IBCHXMWHJILXER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5b expressed in HEK293 cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.39, ALogP 3.49, HBA 6, HBD 1, PSA 72.8, QED 0.53
Compound (SMILES): O=c1c2sc3ncc4nc[nH]c4c3c2ncn1-c1ccc(Cl)cc1
InChIKey: LDYVCAGANDILRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 353.79, ALogP 3.53, HBA 6, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): Cn1cnc2cnc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c3c21
InChIKey: TUWFZAWPLYDRPS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 103.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 367.82, ALogP 3.54, HBA 7, HBD 0, PSA 65.6, QED 0.45
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncc5cn[nH]c5c43)c2=O)cc1
InChIKey: AJSOPCTYDMXEJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 333.38, ALogP 3.18, HBA 6, HBD 1, PSA 76.46, QED 0.51
Compound (SMILES): O=c1c2sc3ncc4cn[nH]c4c3c2ncn1-c1ccc(Cl)cc1
InChIKey: LKBNBRKQCADHSO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 353.79, ALogP 3.53, HBA 6, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncc5sc(=S)[nH]c5c43)c2=O)cc1
InChIKey: NXMGTJOJPFRFER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 382.5, ALogP 4.58, HBA 7, HBD 1, PSA 63.57, QED 0.43
Compound (SMILES): CC1=C(C(=O)O)C(c2cccc(O)c2)NC(=S)N1
InChIKey: PEJFCUAXLCTSMK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 72200 nM (pChEMBL 4.139999866485596)
Descriptors: MW 264.31, ALogP 1.27, HBA 3, HBD 4, PSA 81.59, QED 0.6
Compound (SMILES): CSc1nc2c(cnc3sc4c(=O)n(-c5ccc(C)cc5)cnc4c32)s1
InChIKey: MIHOPTCNVPPWSH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.52, ALogP 4.64, HBA 8, HBD 0, PSA 60.67, QED 0.41
Compound (SMILES): CC1=C(C(=O)OCCOCCO)C(c2cccc(O)c2)NC(=S)N1
InChIKey: RHNMGAISCKINBN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 352.41, ALogP 0.74, HBA 6, HBD 4, PSA 100.05, QED 0.32
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncc5sc(=O)[nH]c5c43)c2=O)cc1
InChIKey: LPACTZLRTNDZIB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 366.43, ALogP 3.21, HBA 7, HBD 1, PSA 80.64, QED 0.49
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncc5c(c43)NCCO5)c2=O)cc1
InChIKey: ATPSAOLGMWJQNL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5b expressed in HEK293 cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 350.4, ALogP 3.11, HBA 7, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncc5c(c43)NC[C@@H](C)O5)c2=O)cc1
InChIKey: UKYYPMIATFNGSH-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5b expressed in HEK293 cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 364.43, ALogP 3.5, HBA 7, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncc5c(c43)NCCO5)c2=O)cc1
InChIKey: KUCDOJMOTMEEOF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5b expressed in HEK293 cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.4, ALogP 2.81, HBA 8, HBD 1, PSA 78.27, QED 0.59
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncc5c(c43)NC[C@@H](C)O5)c2=O)cc1
InChIKey: CHFHHUHLAQEBOY-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5b expressed in HEK293 cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.43, ALogP 3.2, HBA 8, HBD 1, PSA 78.27, QED 0.58
Compound (SMILES): O=c1c2sc3ncc4c(c3c2ncn1-c1ccc(Cl)cc1)NCCO4
InChIKey: FODONWGPMXPGNC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5b expressed in HEK293 cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.82, ALogP 3.45, HBA 7, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): C[C@@H]1COc2cnc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c3c2N1
InChIKey: RUWUPJIBRSPFBB-SECBINFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5b expressed in HEK293 cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.85, ALogP 3.84, HBA 7, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): CC(=O)SCCOCCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
InChIKey: KAZDZCIFFONHMQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 410.52, ALogP 2.02, HBA 7, HBD 3, PSA 96.89, QED 0.34
Compound (SMILES): C[C@H]1COc2cnc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c3c2N1
InChIKey: RUWUPJIBRSPFBB-VIFPVBQESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5b expressed in HEK293 cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.85, ALogP 3.84, HBA 7, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): C[C@H]1CNc2c(cnc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c23)O1
InChIKey: LFUPTQIEOBBAJE-VIFPVBQESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5b expressed in HEK293 cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.85, ALogP 3.84, HBA 7, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): CC1=C(C(=O)OCCOCCS)C(c2cccc(O)c2)NC(=S)N1
InChIKey: RLERWPRZYYGOAA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 368.48, ALogP 1.67, HBA 6, HBD 4, PSA 79.82, QED 0.25
Compound (SMILES): C[C@@H]1CNc2c(cnc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c23)O1
InChIKey: LFUPTQIEOBBAJE-SECBINFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5b expressed in HEK293 cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.85, ALogP 3.84, HBA 7, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): CCNC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
InChIKey: DMQDBUOEJQQBBM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 82300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 291.38, ALogP 1.32, HBA 3, HBD 4, PSA 73.39, QED 0.63
Compound (SMILES): CC1=C(C(=O)OCCOCCOC(=O)C2=C(C)NC(=S)NC2c2cccc(O)c2)C(c2cccc(O)c2)NC(=S)N1
InChIKey: AMRPXISJBOKUOU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 598.7, ALogP 2.49, HBA 9, HBD 6, PSA 150.41, QED 0.14
Compound (SMILES): CCOC(=O)C1=C(C)NC(=[Se])NC1c1cccc(O)c1
InChIKey: BBTBTECFWXDPNI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 339.25
Compound (SMILES): CC1=C(C(=O)c2ccco2)C(c2cccc(O)c2)NC(=S)N1
InChIKey: LJQHUQVKXAIUJA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.37, ALogP 2.66, HBA 4, HBD 3, PSA 74.5, QED 0.6
Compound (SMILES): CC1=C(C(=O)NCCOCCOCCN=[N+]=[N-])C(c2cccc(O)c2)NC(=S)N1
InChIKey: FHLXLSMEOSORTA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 420.5, ALogP 1.64, HBA 6, HBD 4, PSA 140.61, QED 0.14
Compound (SMILES): CC1=C(C(=O)NCCOCCOCCN)C(c2cccc(O)c2)NC(=S)N1
InChIKey: IPQUUOBGQFXZQP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 394.5, ALogP 0.29, HBA 6, HBD 5, PSA 117.87, QED 0.28
Compound (SMILES): CC(C)C1=N[C@H]2CC=C3CC4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: AICOOMRHRUFYCM-RAQALPRNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.73, ALogP 5.12, HBA 5, HBD 1, PSA 62.13, QED 0.56
Compound (SMILES): CC(=O)N1CCN(CCC[C@@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)CC1
InChIKey: GTKCZSXHQIQSPL-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.55, ALogP 3.76, HBA 4, HBD 0, PSA 56.22, QED 0.65
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: KKKLWLSGVSXCDO-LOSJGSFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 584.09, ALogP 4.18, HBA 6, HBD 1, PSA 90.39, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OESBDSFYJMDRJY-BAYCTPFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor expressed in DDT1 MF2 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 337.34, ALogP -1.36, HBA 10, HBD 4, PSA 134.78, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCSC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HHCRBBSWADDJGK-BAYCTPFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor expressed in DDT1 MF2 cells assessed as inhibition of (-)-isoproterenol-stimulated cAMP accumulation
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 353.4, ALogP -0.64, HBA 10, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CC[Se]C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OAOGADQCYLGBLR-BAYCTPFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor expressed in DDT1 MF2 cells assessed as inhibition of (-)-isoproterenol-stimulated cAMP accumulation
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 400.3
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1
InChIKey: OLSABNVWHCBXHI-RSUGUSAISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor expressed in DDT1 MF2 cells assessed as inhibition of (-)-isoproterenol-stimulated cAMP accumulation
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 436.47, ALogP -0.14, HBA 11, HBD 4, PSA 155.09, QED 0.51
Compound (SMILES): CC(=O)N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1
InChIKey: IMYDGHDXBTZXOP-ZGOQAQPGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor expressed in DDT1 MF2 cells assessed as inhibition of (-)-isoproterenol-stimulated cAMP accumulation
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 378.39, ALogP -1.53, HBA 10, HBD 4, PSA 145.86, QED 0.5
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1
InChIKey: BYRYUAIUABUZCN-SQDDPSDBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor expressed in DDT1 MF2 cells assessed as inhibition of (-)-isoproterenol-stimulated cAMP accumulation
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 470.49, ALogP 0.26, HBA 11, HBD 4, PSA 155.09, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4N5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JRIDKZJMYUERAT-NNBIHLJJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor expressed in DDT1 MF2 cells assessed as inhibition of (-)-isoproterenol-stimulated cAMP accumulation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 362.39, ALogP -1.26, HBA 10, HBD 5, PSA 137.58, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIKey: ISLWREAINDUHKQ-BBYQXYBISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor expressed in DDT1 MF2 cells assessed as inhibition of (-)-isoproterenol-stimulated cAMP accumulation
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 462.51, ALogP 0.39, HBA 11, HBD 4, PSA 155.09, QED 0.5
Compound (SMILES): O=C(OCc1ccccc1)N1[C@H]2CC[C@H]1[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIKey: MNFHPWIRVBXAEP-HVGFECITSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor expressed in DDT1 MF2 cells assessed as inhibition of (-)-isoproterenol-stimulated cAMP accumulation
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 496.52, ALogP 0.79, HBA 11, HBD 4, PSA 155.09, QED 0.38
Compound (SMILES): O=C(OCc1ccccc1Cl)N1[C@H]2CC[C@H]1[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIKey: WRYKBMCRFJTTEF-YXHKVSNWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor expressed in DDT1 MF2 cells assessed as inhibition of (-)-isoproterenol-stimulated cAMP accumulation
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 530.97, ALogP 1.45, HBA 11, HBD 4, PSA 155.09, QED 0.37
Compound (SMILES): O=C(OCc1ccccc1Br)N1[C@H]2CC[C@H]1[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIKey: IZZJDWPOHUZREF-YXHKVSNWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor expressed in DDT1 MF2 cells assessed as inhibition of (-)-isoproterenol-stimulated cAMP accumulation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 575.42, ALogP 1.55, HBA 11, HBD 4, PSA 155.09, QED 0.34
Compound (SMILES): CC1(c2ccc(Cl)c(Cl)c2)CC(=O)NC(N)=N1
InChIKey: BSPRSYCGMJBMNU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 272.13, ALogP 2.04, HBA 3, HBD 2, PSA 67.48, QED 0.82
Compound (SMILES): CN1C(=O)CC(C)(c2ccc(Cl)c(Cl)c2)N=C1N
InChIKey: XICGXUBMFPRVMO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 286.16, ALogP 2.39, HBA 3, HBD 1, PSA 58.69, QED 0.86