lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4ccccc4Cl)c3)ccc2s1
InChIKey: YTWJWJVALOJQQV-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 392.91, ALogP 6.08, HBA 3, HBD 2, PSA 59.1, QED 0.32
Compound (SMILES): CCCCOc1ccc(C2CNC(=O)CS2)cc1
InChIKey: ATDGSQDDAVNPIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondrial suspension
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 265.38, ALogP 2.77, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C1CSC(c2ccc(OCc3ccccc3)cc2)CN1
InChIKey: WREDZZPMENXHRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondrial suspension
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 299.39, ALogP 3.17, HBA 3, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): c1ccc(C2CNCCS2)cc1
InChIKey: SRYHBJDVLOEJNP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondrial suspension
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 179.29, ALogP 2.06, HBA 2, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): COc1ccc(C2CNCCS2)cc1
InChIKey: YAPWTYUHWOWUHY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondrial suspension
Measurement: Ki = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 209.31, ALogP 2.07, HBA 3, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): CCOc1ccc(C2CNCCS2)cc1
InChIKey: GGYNYZIHJHLRIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondrial suspension
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 223.34, ALogP 2.46, HBA 3, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCCOc1ccc(C2CNCCS2)cc1
InChIKey: MHUSNQPPWZGBBB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by spectrophotometrically
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 237.37, ALogP 2.85, HBA 3, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CCCCOc1ccc(C2CNCCS2)cc1
InChIKey: SHHIIRIFRIVAFS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by spectrophotometrically
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 251.39, ALogP 3.24, HBA 3, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): c1ccc(COc2ccc(C3CNCCS3)cc2)cc1
InChIKey: JTMKALFHDSWYGH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by spectrophotometrically
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 285.41, ALogP 3.64, HBA 3, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): Cc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1F
InChIKey: OWFLBMKLSVEXQW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 477.58, ALogP 6.25, HBA 3, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): COc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1F
InChIKey: WWXJECJLRYIVOD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 493.58, ALogP 5.95, HBA 4, HBD 2, PSA 84.86, QED 0.33
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(F)c(F)c1
InChIKey: HRIVQOQOXZBHSD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 481.54, ALogP 6.08, HBA 3, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(C(F)(F)F)c(F)c1
InChIKey: WIRJDSFCSUNLAH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 531.55, ALogP 6.96, HBA 3, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cccs3)nc2n(CC2CCCCC2)c1=O
InChIKey: NNNGPUADKWLICQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells by microplate beta scintillation counter
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 344.44, ALogP 2.73, HBA 6, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)ncc1CC2
InChIKey: NRGPURJFHVVJFI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 516.63, ALogP 0.15, HBA 9, HBD 2, PSA 156.41, QED 0.57
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2
InChIKey: KOLSEKSFVMGHDV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 530.66, ALogP 0.41, HBA 9, HBD 2, PSA 142.42, QED 0.57
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)CC3)ncc1CC2
InChIKey: KMVQBPWEFOSEIR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 578.7, ALogP 1.58, HBA 9, HBD 2, PSA 156.41, QED 0.45
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)CC3)nc1-2
InChIKey: DLFAVSIXCMXECW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 3112 nM (pChEMBL 5.510000228881836)
Descriptors: MW 592.73, ALogP 1.84, HBA 9, HBD 2, PSA 142.42, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: QPNBCURWXXUXEF-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 544.61, ALogP 3.68, HBA 6, HBD 2, PSA 129.14, QED 0.42
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2ccccn2)CC1
InChIKey: NXVQZEHIQWRDFL-AWEZNQCLSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 392.41, ALogP 0.35, HBA 6, HBD 2, PSA 129.14, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: ALRIXYXQZNUOPH-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 556.62, ALogP 2.43, HBA 8, HBD 2, PSA 147.6, QED 0.36
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: CLJSYDDEBPZPMH-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 584.67, ALogP 3.21, HBA 8, HBD 2, PSA 147.6, QED 0.3
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCOCC3)cc(-c3ccccc3)n2)CC1
InChIKey: LULKHFLXKUFBIV-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 596.68, ALogP 3.35, HBA 8, HBD 2, PSA 147.6, QED 0.35
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCOCC3)cc(-c3ccccc3)n2)CC1
InChIKey: QMNYFMFGUGKYDE-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 610.71, ALogP 3.6, HBA 8, HBD 2, PSA 147.6, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCN)cc(-c3ccccc3)n2)CC1
InChIKey: YIJRFMUGGKKPBJ-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 569.66, ALogP 2.52, HBA 8, HBD 3, PSA 164.39, QED 0.29
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCN)cc(-c3ccccc3)n2)CC1
InChIKey: HPCOVPCWCCFECE-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 583.69, ALogP 2.91, HBA 8, HBD 3, PSA 164.39, QED 0.27
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCC(=O)NO)cc23)c1
InChIKey: YTSHEQYHNLLMSR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.44, ALogP 3.42, HBA 7, HBD 3, PSA 105.6, QED 0.22
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCC(=O)NO
InChIKey: CADRLZXVKIQPSG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 448.88, ALogP 4.62, HBA 7, HBD 3, PSA 105.6, QED 0.24
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCC(=O)NO)cc23)c1
InChIKey: XFDYLGGJRSOHKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 420.47, ALogP 3.81, HBA 7, HBD 3, PSA 105.6, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCC(=O)NO
InChIKey: RQYVKBOWLRVISJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 462.91, ALogP 5.01, HBA 7, HBD 3, PSA 105.6, QED 0.21
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccccc1
InChIKey: KNHPQCFZWPOLFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.81, ALogP 6.73, HBA 4, HBD 2, PSA 68.18, QED 0.3
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1
InChIKey: LHGXUNFGKTTZQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 546.25, ALogP 7.38, HBA 4, HBD 2, PSA 68.18, QED 0.27
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCc1ccccc1
InChIKey: DWWNKZZQDZOLGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.83, ALogP 6.77, HBA 4, HBD 2, PSA 68.18, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1c(Cl)cnn1C
InChIKey: GGJYDEZYCACGIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 391.26, ALogP 5.05, HBA 4, HBD 2, PSA 68.18, QED 0.65
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2Cl)CC1
InChIKey: JWHAZXDKSGAIEK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human alpha1G T-type calcium channel expressed in HEK293 cells assessed as current dependent channel blocking at -110 mV holding potential with pre-pulse at -80 mV for 1 sec prior to test pulse at -40 mV for 50 ms by whole cell patch clamp assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.07, ALogP 6.8, HBA 2, HBD 0, PSA 23.55, QED 0.28
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1
InChIKey: QJXZQIYIFNIJIO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 cells assessed as 0.067 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 478.61, ALogP 6.28, HBA 2, HBD 0, PSA 23.55, QED 0.31
Compound (SMILES): Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PVJNWPXQHNFPOR-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 cells assessed as 0.067 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 474.65, ALogP 6.45, HBA 2, HBD 0, PSA 23.55, QED 0.31
Compound (SMILES): COc1ccc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: HWGMUVSZGFXYSD-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 cells assessed as 0.067 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 490.65, ALogP 6.15, HBA 3, HBD 0, PSA 32.78, QED 0.3
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cccc(F)c32)c1C
InChIKey: UQQZPUPMXFCRML-QINSGFPZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Enzyme-Linked Immunosorbent Assay (ELISA): Inhibition of Compound IIa, IIb, IIc and IId on the Activity of Catalyzing Substrate Phosphorylation of KDR (VEGFR2) Protein Tyrosine Kinase at the Molecular Level.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)c2ccccc12
InChIKey: VFCXONOPGCDDBQ-AQTBWJFISA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.39, ALogP 4.4, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): O=C1Nc2cccc(Br)c2/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: IMIOJQRNLFGIMO-XFXZXTDPSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 343.22, ALogP 4.15, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4cccc(Cl)c4)c3)ccc2s1
InChIKey: KLSYBMLSGSWECV-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 392.91, ALogP 6.08, HBA 3, HBD 2, PSA 59.1, QED 0.32
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4ccc(Cl)cc4)c3)ccc2s1
InChIKey: NMIDQZURHAQFLL-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.91, ALogP 6.08, HBA 3, HBD 2, PSA 59.1, QED 0.32
Compound (SMILES): COc1ccccc1COc1cccc(-c2ccc3sc(C(=N)N)cc3c2)c1
InChIKey: QUEVYPXEDCTYEO-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 388.49, ALogP 5.44, HBA 4, HBD 2, PSA 68.33, QED 0.34
Compound (SMILES): COc1cccc(COc2cccc(-c3ccc4sc(C(=N)N)cc4c3)c2)c1
InChIKey: NHKAFDQMSZHTJW-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 388.49, ALogP 5.44, HBA 4, HBD 2, PSA 68.33, QED 0.34
Compound (SMILES): COc1ccc(COc2cccc(-c3ccc4sc(C(=N)N)cc4c3)c2)cc1
InChIKey: HITBRYNXUXSMAE-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.49, ALogP 5.44, HBA 4, HBD 2, PSA 68.33, QED 0.34
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC
InChIKey: NDFKBGWLUHKMFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 4.09, HBA 7, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1
InChIKey: JFUIMTGOQCQTPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.79, ALogP 2.96, HBA 4, HBD 1, PSA 76.13, QED 0.85
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1
InChIKey: MIGGRYBADDWXIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.34, ALogP 3.2, HBA 5, HBD 1, PSA 85.36, QED 0.69
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(-c2ccccc2)cc1
InChIKey: KSXBJBDPHYBSET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.44, ALogP 3.97, HBA 4, HBD 1, PSA 76.13, QED 0.64
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cc(F)cc(F)c1
InChIKey: REBKSXOXFFOVNC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 481.54, ALogP 6.08, HBA 3, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: BCWGHIPBCVXSKW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 531.55, ALogP 6.96, HBA 3, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(F)c(Cl)c1
InChIKey: FWASKMZBRDMIFV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 497.99, ALogP 6.59, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3F)ccc2CCC(=O)O)c1
InChIKey: GZDWUKOMCIOVJR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 491.6, ALogP 6.56, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): CCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2cccs2)c1=O
InChIKey: RRZLRRTWZKEJME-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in human HeLa cells by microplate beta scintillation counter
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 372.48, ALogP 2.67, HBA 7, HBD 1, PSA 72.68, QED 0.59
Compound (SMILES): CCn1c(=O)c2[nH]c(Cc3ccco3)nc2n(Cc2cccs2)c1=O
InChIKey: SPFSBUXCGKGMLN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells by microplate beta scintillation counter
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 356.41, ALogP 2.2, HBA 7, HBD 1, PSA 85.82, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)ccn2)CC1
InChIKey: SFJHUXJFPJVPIO-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 468.51, ALogP 2.01, HBA 6, HBD 2, PSA 129.14, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: XAVBSEZQKRGRGO-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 468.51, ALogP 2.01, HBA 6, HBD 2, PSA 129.14, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)c2)CC1
InChIKey: AOZJDOHXGPKBLN-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 543.62, ALogP 4.28, HBA 5, HBD 2, PSA 116.25, QED 0.42
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)c2)CC1
InChIKey: MJQSDFDRYFIRIZ-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 467.52, ALogP 2.62, HBA 5, HBD 2, PSA 116.25, QED 0.62
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: VHXJWUYBJBCMGM-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 623.75, ALogP 3.7, HBA 8, HBD 3, PSA 150.4, QED 0.27
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCCNC3)cc(-c3ccccc3)n2)CC1
InChIKey: FFZHYNVVWWUWQW-YNMFNDETSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 595.7, ALogP 2.92, HBA 8, HBD 3, PSA 150.4, QED 0.31
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCNC3)cc(-c3ccccc3)n2)CC1
InChIKey: VOYFORYMAZPQDL-GITCGBDTSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 581.67, ALogP 2.53, HBA 8, HBD 3, PSA 150.4, QED 0.32
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: LICHRFHJWKDJEO-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 609.72, ALogP 3.17, HBA 8, HBD 3, PSA 150.4, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: ULIUVTMKMDUBGV-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 623.75, ALogP 3.56, HBA 8, HBD 3, PSA 150.4, QED 0.27
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: NZRYKDOKNLNIOD-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 637.78, ALogP 3.95, HBA 8, HBD 3, PSA 150.4, QED 0.25
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCCNC3)cc(-c3ccccc3)n2)CC1
InChIKey: QUTLHUVBWMSXQZ-NASUQTAISA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 609.72, ALogP 3.17, HBA 8, HBD 3, PSA 150.4, QED 0.29
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCCCN3)cc(-c3ccccc3)n2)CC1
InChIKey: GMVDYMGRVZXKQH-JKGBFCRXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 609.72, ALogP 3.31, HBA 8, HBD 3, PSA 150.4, QED 0.29
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: HYBBGSNXJIBWBP-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 623.75, ALogP 3.56, HBA 8, HBD 3, PSA 150.4, QED 0.27
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCC3CCCNC3)cc(-c3ccccc3)n2)CC1
InChIKey: OZNPRKONZQGMHJ-WKDCXCOVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 623.75, ALogP 3.56, HBA 8, HBD 3, PSA 150.4, QED 0.27
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCC3CCCCN3)cc(-c3ccccc3)n2)CC1
InChIKey: PVBRLPSUVBAWAQ-GPNIZQGCSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 623.75, ALogP 3.7, HBA 8, HBD 3, PSA 150.4, QED 0.27
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)nc(-c2ccccc2)c1
InChIKey: HDHQXYDXBKLVKQ-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 574.63, ALogP 3.59, HBA 7, HBD 2, PSA 138.37, QED 0.35
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N(C)C)cc(-c3ccccc3)n2)CC1
InChIKey: XXPAYSATRCQXOB-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 583.64, ALogP 2.85, HBA 8, HBD 2, PSA 158.68, QED 0.38
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N(C)C)cc(-c3ccccc3)n2)CC1
InChIKey: XLWSVQNTNCZCRR-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 597.67, ALogP 3.24, HBA 8, HBD 2, PSA 158.68, QED 0.35
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N(C)CC3CCOCC3)cc(-c3ccccc3)n2)CC1
InChIKey: GIWMFOQIOHWAEF-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 667.76, ALogP 3.65, HBA 9, HBD 2, PSA 167.91, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N(C)CC3CCOCC3)cc(-c3ccccc3)n2)CC1
InChIKey: KYJSQYKGOQUVAY-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 681.79, ALogP 4.04, HBA 9, HBD 2, PSA 167.91, QED 0.28
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N(C)C3CCOC3)cc(-c3ccccc3)n2)CC1
InChIKey: PBZOXXWHZOXBJU-YNMFNDETSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 639.71, ALogP 3.01, HBA 9, HBD 2, PSA 167.91, QED 0.33
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N(C)C3CCOC3)cc(-c3ccccc3)n2)CC1
InChIKey: CHHZSXIOHUMXCV-JKGBFCRXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 653.73, ALogP 3.4, HBA 9, HBD 2, PSA 167.91, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N3CCCC3)cc(-c3ccccc3)n2)CC1
InChIKey: DJWUDYYFICUVCK-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 623.71, ALogP 3.78, HBA 8, HBD 2, PSA 158.68, QED 0.34
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N3CCCCC3)cc(-c3ccccc3)n2)CC1
InChIKey: YSSKSLLECWJLKW-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 637.73, ALogP 4.17, HBA 8, HBD 2, PSA 158.68, QED 0.33
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N3CCOCC3)cc(-c3ccccc3)n2)CC1
InChIKey: YURHLZOCSFKDPN-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 625.68, ALogP 2.62, HBA 9, HBD 2, PSA 167.91, QED 0.35
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N3CCOCC3)cc(-c3ccccc3)n2)CC1
InChIKey: KIRLDISUDYKRJZ-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 639.71, ALogP 3.01, HBA 9, HBD 2, PSA 167.91, QED 0.33
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N3CCC(OC)C3)cc(-c3ccccc3)n2)CC1
InChIKey: XFEHHZLLMOWWQC-YNMFNDETSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 639.71, ALogP 3.01, HBA 9, HBD 2, PSA 167.91, QED 0.33
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N3CCC(OC)C3)cc(-c3ccccc3)n2)CC1
InChIKey: FYQUKYREUIGHPL-JKGBFCRXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 653.73, ALogP 3.4, HBA 9, HBD 2, PSA 167.91, QED 0.31
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N3CCC(OCC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: XNGNDNWPGYZKEB-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 667.76, ALogP 3.79, HBA 9, HBD 2, PSA 167.91, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N3CCC(OCC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: CKHLCTGRGOBIOE-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 681.79, ALogP 4.18, HBA 9, HBD 2, PSA 167.91, QED 0.28
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: CFWYHYMUFOIPRO-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 609.72, ALogP 3.27, HBA 8, HBD 2, PSA 141.61, QED 0.35
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: MHRUDWMBOPCJQN-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 623.75, ALogP 3.66, HBA 8, HBD 2, PSA 141.61, QED 0.32
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(C(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: BXHZXVQXVWMBRV-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 637.78, ALogP 4.04, HBA 8, HBD 2, PSA 141.61, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(C(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: YLAYHSANGWAUKI-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 651.8, ALogP 4.43, HBA 8, HBD 2, PSA 141.61, QED 0.28
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(CCOC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: GXDLGDXARBRYGK-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 653.78, ALogP 3.28, HBA 9, HBD 2, PSA 150.84, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(CCOC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: XURUYCRZVYGPAF-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 667.8, ALogP 3.67, HBA 9, HBD 2, PSA 150.84, QED 0.25
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(C(=O)OC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: KSUOIWQUSPAVBE-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 653.73, ALogP 3.4, HBA 9, HBD 2, PSA 167.91, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(C(=O)OC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: SFHHXILTUJKLCV-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 667.76, ALogP 3.79, HBA 9, HBD 2, PSA 167.91, QED 0.3
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(C(=O)C(F)(F)F)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: XRMQMVROTXYMCV-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 691.7, ALogP 3.72, HBA 8, HBD 2, PSA 158.68, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(C(=O)C(F)(F)F)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: BKCCOLCEJXMQII-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 705.73, ALogP 4.11, HBA 8, HBD 2, PSA 158.68, QED 0.29
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(COC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: UCULDTFOYJHMDA-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 639.75, ALogP 3.24, HBA 9, HBD 2, PSA 150.84, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(COC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: UOEUXQCWXTYONF-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 653.78, ALogP 3.63, HBA 9, HBD 2, PSA 150.84, QED 0.27
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(C(=O)OCC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: NZVTUCZSNXXSTO-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 667.76, ALogP 3.79, HBA 9, HBD 2, PSA 167.91, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(C(=O)OCC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: WXORSHLGFJZAKV-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 681.79, ALogP 4.18, HBA 9, HBD 2, PSA 167.91, QED 0.28
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(S(=O)(=O)CC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: KIFSYWSFYZAHDN-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 687.82, ALogP 2.99, HBA 9, HBD 2, PSA 175.75, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(S(=O)(=O)CC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: LPTWIOZYOPTXSO-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 701.84, ALogP 3.38, HBA 9, HBD 2, PSA 175.75, QED 0.26
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: FXOMIJVHXGJKEH-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 623.75, ALogP 3.51, HBA 8, HBD 2, PSA 141.61, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: VBYRVTFQWAWHHU-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 637.78, ALogP 3.9, HBA 8, HBD 2, PSA 141.61, QED 0.3
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: RJBJXMOZMWOHDU-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 651.8, ALogP 4.29, HBA 8, HBD 2, PSA 141.61, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: GUBGDGVNPNXEAE-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 665.83, ALogP 4.68, HBA 8, HBD 2, PSA 141.61, QED 0.26
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(CCOC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: JCPRVLFNBAFDCM-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 667.8, ALogP 3.53, HBA 9, HBD 2, PSA 150.84, QED 0.25
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(CCOC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: WZGXQOVONKLOJG-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 681.83, ALogP 3.92, HBA 9, HBD 2, PSA 150.84, QED 0.24
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C(C)=O)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: VQUIRSILZWAWHP-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 651.76, ALogP 3.43, HBA 8, HBD 2, PSA 158.68, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C(C)=O)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: BOUQZYBPLWILAN-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 665.79, ALogP 3.82, HBA 8, HBD 2, PSA 158.68, QED 0.29
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C(=O)C(F)(F)F)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: LVAUCBGHSJHZGJ-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 705.73, ALogP 3.97, HBA 8, HBD 2, PSA 158.68, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C(=O)C(F)(F)F)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: YPWGPCGLBYKFRC-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 719.76, ALogP 4.36, HBA 8, HBD 2, PSA 158.68, QED 0.27
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C(=O)COC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: IHQCKUDRSVXBPN-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 681.79, ALogP 3.06, HBA 9, HBD 2, PSA 167.91, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C(=O)COC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: CRYPHWULNSTENV-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 695.81, ALogP 3.45, HBA 9, HBD 2, PSA 167.91, QED 0.25
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C(=O)OCC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: QNSXESGDVPMASH-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 681.79, ALogP 4.04, HBA 9, HBD 2, PSA 167.91, QED 0.28