lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(CNCC)CC3)n2)CC1
InChIKey: QVGJVYXZLUMBIK-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 651.81, ALogP 3.4, HBA 9, HBD 3, PSA 157.3, QED 0.24
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN(CC)CC)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: FROMLTZQUDUXPE-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 679.86, ALogP 4.14, HBA 9, HBD 2, PSA 148.51, QED 0.25
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN4CCCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: NIUQYBATAMSSIJ-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 677.85, ALogP 3.89, HBA 9, HBD 2, PSA 148.51, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CCN)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: UXERYSPRDLKTFO-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 637.78, ALogP 3.14, HBA 9, HBD 3, PSA 171.29, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(CCN)CC3)n2)CC1
InChIKey: AUYPTSZHJCUGSJ-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 637.78, ALogP 3.14, HBA 9, HBD 3, PSA 171.29, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CCN(C)C)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: QBDNYYHDNMVTQR-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 665.84, ALogP 3.75, HBA 9, HBD 2, PSA 148.51, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CCN4CCCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: QUILJMWZLJBUHR-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 691.87, ALogP 4.28, HBA 9, HBD 2, PSA 148.51, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(CCN4CCCC4)CC3)n2)CC1
InChIKey: YJTDQHKQTYCSIG-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 691.87, ALogP 4.28, HBA 9, HBD 2, PSA 148.51, QED 0.26
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(OC)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: ZTMYBEABVWIVAC-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 610.71, ALogP 2.8, HBA 9, HBD 2, PSA 154.5, QED 0.34
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(OC)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: MYIHHVKKBPPOTI-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 624.74, ALogP 3.19, HBA 9, HBD 2, PSA 154.5, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(OC)CC3)n2)CC1
InChIKey: REWAHFWHGFJCML-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.74, ALogP 3.19, HBA 9, HBD 2, PSA 154.5, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(OCCOC)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: HJKBHAXBKVQSRV-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 668.79, ALogP 3.21, HBA 10, HBD 2, PSA 163.73, QED 0.25
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(OCCOC)CC3)n2)CC1
InChIKey: DFPBTPLZBKQSDL-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 668.79, ALogP 3.21, HBA 10, HBD 2, PSA 163.73, QED 0.25
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(OCCO)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: IWRWBWOLICVAAY-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 654.77, ALogP 2.56, HBA 10, HBD 3, PSA 174.73, QED 0.24
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(OCCO)CC3)n2)CC1
InChIKey: FQOAMXCZSHIBAL-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 654.77, ALogP 2.56, HBA 10, HBD 3, PSA 174.73, QED 0.24
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(COC)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: KKROHLQVBPBBGT-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 638.77, ALogP 3.44, HBA 9, HBD 2, PSA 154.5, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(COC)CC3)n2)CC1
InChIKey: VUBSORCAQRSHGI-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 638.77, ALogP 3.44, HBA 9, HBD 2, PSA 154.5, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(COCCOC)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: YALJGTUHNWVHDP-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 682.82, ALogP 3.46, HBA 10, HBD 2, PSA 163.73, QED 0.24
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(COCCOC)CC3)n2)CC1
InChIKey: PDUXHNSKSWROOZ-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 682.82, ALogP 3.46, HBA 10, HBD 2, PSA 163.73, QED 0.24
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CCOC)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: UALKMJQTNUBZKR-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 638.77, ALogP 3.44, HBA 9, HBD 2, PSA 154.5, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CCOC)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: LYGFRFIQOAREQT-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 652.79, ALogP 3.83, HBA 9, HBD 2, PSA 154.5, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(CCOC)CC3)n2)CC1
InChIKey: OHYKHEATQMYTHQ-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 652.79, ALogP 3.83, HBA 9, HBD 2, PSA 154.5, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN4CCCC4=O)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: DTAZYZLLWLLXMF-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 691.83, ALogP 3.42, HBA 9, HBD 2, PSA 165.58, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(N)=O)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: MUDTZJSGMBHOTM-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 637.74, ALogP 2.28, HBA 9, HBD 3, PSA 188.36, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(C(N)=O)CC3)n2)CC1
InChIKey: WZUCLAFTDDOOOX-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 637.74, ALogP 2.28, HBA 9, HBD 3, PSA 188.36, QED 0.27
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(C)C)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: JGMWIMJUKKYDPT-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 651.77, ALogP 2.49, HBA 9, HBD 2, PSA 165.58, QED 0.33
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(C)C)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: QXPXXKHDAQTBBU-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 665.79, ALogP 2.88, HBA 9, HBD 2, PSA 165.58, QED 0.3
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)NCC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: CSSIJRLCRZWQPJ-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 650.78, ALogP 3.15, HBA 8, HBD 3, PSA 161.48, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)NCC)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: IMQMUOAXQSNTDV-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 665.79, ALogP 2.93, HBA 9, HBD 3, PSA 174.37, QED 0.25
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(CC)CC)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: VMLASUDVCYNFFT-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 679.82, ALogP 3.27, HBA 9, HBD 2, PSA 165.58, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(CC)CC)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: PXIRQSBPQYAWRK-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 693.85, ALogP 3.66, HBA 9, HBD 2, PSA 165.58, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(C(=O)N(CC)CC)CC3)n2)CC1
InChIKey: WPUVIRLKGYXAFW-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 693.85, ALogP 3.66, HBA 9, HBD 2, PSA 165.58, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: QKISLPHRWUZKHU-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 677.8, ALogP 3.03, HBA 9, HBD 2, PSA 165.58, QED 0.3
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: VYSQDFGHAWNUBC-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 677.8, ALogP 3.03, HBA 9, HBD 2, PSA 165.58, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: CBVPISJJLVALMU-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 691.83, ALogP 3.42, HBA 9, HBD 2, PSA 165.58, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(C(=O)N4CCCC4)CC3)n2)CC1
InChIKey: ILXYSMYZCUEKPI-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 691.83, ALogP 3.42, HBA 9, HBD 2, PSA 165.58, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CC(=O)NC)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: ZGJOIKGPFOECAU-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 665.79, ALogP 2.93, HBA 9, HBD 3, PSA 174.37, QED 0.25
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CC(=O)NCC)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: KNAFSCAQXWZIFH-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 679.82, ALogP 3.32, HBA 9, HBD 3, PSA 174.37, QED 0.24
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CC(=O)N(CC)CC)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: VCFCRKRHMWQJRT-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 707.87, ALogP 4.05, HBA 9, HBD 2, PSA 165.58, QED 0.24
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CC(=O)N4CCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: ULVKHZMYJHQBBC-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 691.83, ALogP 3.42, HBA 9, HBD 2, PSA 165.58, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CC(=O)N4CCCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: VRVNIRQVXWYZBB-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 705.86, ALogP 3.81, HBA 9, HBD 2, PSA 165.58, QED 0.28
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3ccco3)CC2)cc1
InChIKey: GLXWYQQJFYJTRN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 7081 nM (pChEMBL 5.150000095367432)
Descriptors: MW 475.63, ALogP 5.62, HBA 5, HBD 0, PSA 49.16, QED 0.38
Compound (SMILES): CCO/N=C\c1ccc(O)c(O)c1
InChIKey: XMXAPNDTHZRELH-POHAHGRESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 181.19, ALogP 1.47, HBA 4, HBD 2, PSA 62.05, QED 0.42
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3ccoc3)CC2)cc1
InChIKey: QYRIDQULGPNJJZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 475.63, ALogP 5.62, HBA 5, HBD 0, PSA 49.16, QED 0.38
Compound (SMILES): NC(=S)N/N=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: DBGYDWDJCGBBIX-ZOOHBVGZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 357.39, ALogP -1.97, HBA 8, HBD 6, PSA 149.79, QED 0.2
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N\NC(N)=S)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: NUPDJVHISIBGPP-BFBRQAQESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 525.54, ALogP 0.32, HBA 12, HBD 2, PSA 174.07, QED 0.15
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3ncc[nH]3)CC2)cc1
InChIKey: UHIQNBBDQHKNJV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 475.64, ALogP 4.75, HBA 5, HBD 1, PSA 64.7, QED 0.46
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCN)C2=O)cc1
InChIKey: YNCIJVJXJBRZMA-FLIBITNWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ERK2 (unknown origin)
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.33, ALogP 1.69, HBA 5, HBD 1, PSA 72.63, QED 0.85
Compound (SMILES): C1=C(c2ccc(N3CCOCC3)nc2)C2CCN1CC2
InChIKey: BFODRRSFOKQAGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat alpha7 nAChR
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 271.36, ALogP 1.98, HBA 4, HBD 0, PSA 28.6, QED 0.82
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: DKSKRBVXRDGYAS-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: XHJCNCYKISVRJE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 595.5, ALogP 6.14, HBA 6, HBD 3, PSA 131.03, QED 0.2
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccccc3F)CC2)cc1
InChIKey: FNPRFEGADGIAKY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 489.64, ALogP 5.86, HBA 4, HBD 1, PSA 47.02, QED 0.41
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccncc3)CC2)cc1
InChIKey: SRCHCGWKBLCANK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 472.63, ALogP 5.11, HBA 5, HBD 1, PSA 59.91, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3nccn3C)CC2)cc1
InChIKey: WCLDGXPGWHNEMF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 475.64, ALogP 4.45, HBA 6, HBD 1, PSA 64.84, QED 0.5
Compound (SMILES): O=C1N[C@@H](COC(=O)c2cccc3cnccc23)CNc2cn(CCc3ccccc3)nc21
InChIKey: GNQLTIMVDQALEW-LJQANCHMSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 uM
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.49, ALogP 3.05, HBA 7, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: MAZMCDJOBRJJLQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.39, ALogP 4.96, HBA 5, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): O=C(O)Cc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccccc2)c1
InChIKey: XZUAUZIYVQHING-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 417.87, ALogP 4.56, HBA 4, HBD 2, PSA 92.7, QED 0.59
Compound (SMILES): COc1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: SBVYTWNHKAGTKI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 413.45, ALogP 3.92, HBA 5, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccccn3)CC2)cc1
InChIKey: SBIAACBNBGWKOI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 2043 nM (pChEMBL 5.690000057220459)
Descriptors: MW 472.63, ALogP 5.11, HBA 5, HBD 1, PSA 59.91, QED 0.47
Compound (SMILES): C[N+]12C=C(c3ccc(N4CCOCC4)nc3)C(CC1)CC2.[Cl-]
InChIKey: BWMIFNZWBAZGJO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat alpha7 nAChR
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 286.4, ALogP 2.13, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: QSQVEBUZHUAEDX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 565.43, ALogP 5.11, HBA 6, HBD 3, PSA 131.03, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(C(C)C(=O)O)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: CBFAHUUVLLYQRP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 537.42, ALogP 5.52, HBA 5, HBD 3, PSA 121.8, QED 0.33
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: WEQHAGSJVKBREZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.39, ALogP 4.96, HBA 5, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): C=CCCN1CCC(N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)CC1
InChIKey: LYRPGZVFVJKODV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 4.13 nM (pChEMBL 8.380000114440918)
Descriptors: MW 421.59, ALogP 5.05, HBA 4, HBD 1, PSA 47.02, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCC3CCCCC3)CC2)cc1
InChIKey: XZVUWHKJPBDVIT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 477.69, ALogP 6.45, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): c1cc(N2CCOCC2)ncc1C1CN2CCC1CC2
InChIKey: XQCIUXBVISSCDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat alpha7 nAChR
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 273.38, ALogP 1.73, HBA 4, HBD 0, PSA 28.6, QED 0.82
Compound (SMILES): CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2Cl)c1
InChIKey: HTMJRTYGDTXUQO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.39, ALogP 4.96, HBA 5, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: MAVCEHSKERKECU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 579.46, ALogP 5.5, HBA 6, HBD 3, PSA 131.03, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCC3CC3)CC2)cc1
InChIKey: KOPUPIPJZYWCGV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 435.61, ALogP 5.28, HBA 4, HBD 1, PSA 47.02, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3c[nH]cn3)CC2)cc1
InChIKey: OLAMPAYCRHDOSE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 461.61, ALogP 4.44, HBA 5, HBD 2, PSA 75.7, QED 0.49
Compound (SMILES): Nc1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: KJAGTNQZIYPSQP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.89, ALogP 4.14, HBA 5, HBD 3, PSA 118.72, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3cccc(F)c3)CC2)cc1
InChIKey: KNAWLGCFMHPKJM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 489.64, ALogP 5.86, HBA 4, HBD 1, PSA 47.02, QED 0.41
Compound (SMILES): Cn1cc(C(=O)OC[C@H]2CN(Cc3ccccc3)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc21
InChIKey: OQOGSVULDOIHHO-RUZDIDTESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 uM
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 533.63, ALogP 4.59, HBA 7, HBD 1, PSA 81.39, QED 0.3
Compound (SMILES): C[N+]12CCC(CC1)C(c1ccc(N3CCOCC3)nc1)C2.[I-]
InChIKey: VJSGVYMXXNQXGW-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat alpha7 nAChR
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 288.42, ALogP 1.87, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CCCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: AFFFFAKSZDJOQN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 593.48, ALogP 5.89, HBA 6, HBD 3, PSA 131.03, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCn2cc3c(n2)C(=O)N[C@H](Cc2ccccc2)CN3C(=O)C2CC2)CC1
InChIKey: QLQPJTFWTGFRKM-HSZRJFAPSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 uM
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 521.66, ALogP 4.02, HBA 6, HBD 1, PSA 96.77, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(C)c(Cl)c2)c1
InChIKey: WCJURWZZLMTPOR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 537.42, ALogP 5.27, HBA 5, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): CCC(=O)Nc1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: ZHZGGZWUGPFQNZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 488.95, ALogP 4.91, HBA 5, HBD 3, PSA 121.8, QED 0.39
Compound (SMILES): CCNC(=O)c1ccc(Oc2c(OC)cc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: JHMCYEDYNPVSNL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by scintillation counting in presence of 50 % human plasma
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 583.45, ALogP 4.98, HBA 7, HBD 3, PSA 140.26, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccoc3)CC2)cc1
InChIKey: IKBFUMQNTMWCJI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 461.61, ALogP 5.31, HBA 5, HBD 1, PSA 60.16, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: PHVAWXPVFMKPON-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 553.42, ALogP 4.97, HBA 6, HBD 3, PSA 131.03, QED 0.32
Compound (SMILES): CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)c1
InChIKey: YCVNCIQWEODZQW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 571.87, ALogP 5.93, HBA 5, HBD 3, PSA 121.8, QED 0.29
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: MYRIXKLAPMTTFW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 426.45, ALogP 3.01, HBA 5, HBD 3, PSA 135.79, QED 0.51
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(C(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: ZIUDTBKQKWMUPM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 539.39, ALogP 5.04, HBA 6, HBD 3, PSA 131.03, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccsc3)CC2)cc1
InChIKey: HKTMYGZLERUFSV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 477.67, ALogP 5.78, HBA 5, HBD 1, PSA 47.02, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCn2cc3c(n2)C(=O)N[C@@H](Cc2ccccc2)CN3C(=O)C2CC2)CC1
InChIKey: QLQPJTFWTGFRKM-QHCPKHFHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 uM
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 521.66, ALogP 4.02, HBA 6, HBD 1, PSA 96.77, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: JMXZKNGEIWCMJY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468.53, ALogP 3.96, HBA 5, HBD 3, PSA 121.8, QED 0.44
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(Cc3nnn[nH]3)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: KTHUNWJBUYRSPB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 547.42, ALogP 4.44, HBA 7, HBD 3, PSA 138.96, QED 0.28
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2F)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: KBTNDCCUHFIUHH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 541.38, ALogP 5.1, HBA 5, HBD 3, PSA 121.8, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccccc3)CC2)cc1
InChIKey: MCUUCGRZCLOQAB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 471.65, ALogP 5.72, HBA 4, HBD 1, PSA 47.02, QED 0.43
Compound (SMILES): CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: ZWZLMGICNGKAAR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 557.84, ALogP 5.62, HBA 5, HBD 3, PSA 121.8, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: PAAMUZRSULOIPW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.95, ALogP 4.31, HBA 5, HBD 3, PSA 121.8, QED 0.41
Compound (SMILES): CCN(CC)C(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: FQHTWDMPLSLFNW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 496.59, ALogP 4.7, HBA 5, HBD 2, PSA 113.01, QED 0.42
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(CCC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: YHHQAANNJRMXTM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 567.45, ALogP 5.36, HBA 6, HBD 3, PSA 131.03, QED 0.28
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CC(C)c3ccccc3)CC2)cc1
InChIKey: UJJLKLKIVAJGRK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 485.67, ALogP 6.28, HBA 4, HBD 1, PSA 47.02, QED 0.39
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: BDWHHIMRPYMOMU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 503.96, ALogP 4.7, HBA 5, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: ASSQPKCRVAPEPN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 567.45, ALogP 5.36, HBA 6, HBD 3, PSA 131.03, QED 0.3
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccco3)CC2)cc1
InChIKey: IPEKTECOTLVVQL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 461.61, ALogP 5.31, HBA 5, HBD 1, PSA 60.16, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: LAHDXFOHXROSKF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 502.98, ALogP 4.62, HBA 5, HBD 3, PSA 121.8, QED 0.39
Compound (SMILES): CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: DUEQEGQPLTWCTB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 591.39, ALogP 5.98, HBA 5, HBD 3, PSA 121.8, QED 0.28
Compound (SMILES): CCNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: JQKSJFJVQODGIV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 523.39, ALogP 4.96, HBA 5, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): CCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: MZRFGQBGOKJKQT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 567.45, ALogP 5.36, HBA 6, HBD 3, PSA 131.03, QED 0.28
Compound (SMILES): O=C1N[C@@H](COC(=O)c2cccc3cnccc23)CN(Cc2ccccc2)c2cn(CCc3ccccc3)nc21
InChIKey: VBWJHLOPZMUCFL-AREMUKBSSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 uM
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 531.62, ALogP 4.65, HBA 7, HBD 1, PSA 89.35, QED 0.29
Compound (SMILES): O=C1N[C@@H](COC(=O)c2cccc3cnccc23)CN(Cc2ccc(F)cc2)c2cn(CCc3ccccc3)nc21
InChIKey: GTNXRZUPMLDYBU-AREMUKBSSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 uM
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 549.61, ALogP 4.79, HBA 7, HBD 1, PSA 89.35, QED 0.28
Compound (SMILES): Cc1ccc(CN2C[C@H](COC(=O)c3cccc4cnccc34)NC(=O)c3nn(CCc4ccccc4)cc32)cc1
InChIKey: ZQALFDPTBOVJCB-HHHXNRCGSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 uM
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 545.64, ALogP 4.96, HBA 7, HBD 1, PSA 89.35, QED 0.28