lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Cc1cc2c(N)nc(-c3nc(C)cs3)nc2s1
InChIKey: PBOYDOVGTCZSGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 368.49, ALogP 4.3, HBA 7, HBD 1, PSA 73.92, QED 0.58
Compound (SMILES): Cc1csc(-c2nc(N)c3cc(Cc4ccccc4Cl)sc3n2)n1
InChIKey: XIEZWLPXIACEEY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.91, ALogP 4.95, HBA 6, HBD 1, PSA 64.69, QED 0.55
Compound (SMILES): Cc1csc(-c2nc(N)c3cc(Cc4ccccc4F)sc3n2)n1
InChIKey: DFNCCBYZMPHKDD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 356.45, ALogP 4.44, HBA 6, HBD 1, PSA 64.69, QED 0.59
Compound (SMILES): Cc1csc(-c2nc(N)c3cc(C(C)c4ccccc4)sc3n2)n1
InChIKey: TZEFSFNRGUGGIZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1416 nM (pChEMBL 5.849999904632568)
Descriptors: MW 352.49, ALogP 4.86, HBA 6, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): C=C(c1ccccc1)c1cc2c(N)nc(-c3nc(C)cs3)nc2s1
InChIKey: DFBNAUSKOWYPSJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 594 nM (pChEMBL 6.22599983215332)
Descriptors: MW 350.47, ALogP 4.77, HBA 6, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Cc1csc(-c2nc(N)c3cc(C4(c5ccccc5)CC4)sc3n2)n1
InChIKey: NEGXZKPQYUOIFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 610 nM (pChEMBL 6.215000152587891)
Descriptors: MW 364.5, ALogP 4.79, HBA 6, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(N)c3ccsc3n2)o1
InChIKey: DGQVGYRTJCHHBD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 231.28, ALogP 2.84, HBA 5, HBD 1, PSA 64.94, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(-c4ccccc4)sc3n2)o1
InChIKey: JNBHZYOEHBWUGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 307.38, ALogP 4.51, HBA 5, HBD 1, PSA 64.94, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)o1
InChIKey: LMPCWHWIGICQCW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 321.4, ALogP 4.43, HBA 5, HBD 1, PSA 64.94, QED 0.61
Compound (SMILES): CCCCc1nc2ccccc2c(=O)[nH]1
InChIKey: WBFIFMJPHUALRV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) after 15 mins by fluorometric analysis
Measurement: IC50 = 8886 nM (pChEMBL 5.050000190734863)
Descriptors: MW 202.26, ALogP 2.27, HBA 2, HBD 1, PSA 45.75, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCc2nc3ccccc3c(=O)[nH]2)CC1
InChIKey: MQPUPFPSPOAIFR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) after 15 mins by fluorometric analysis
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 378.48, ALogP 2.69, HBA 5, HBD 1, PSA 61.46, QED 0.71
Compound (SMILES): O=c1[nH]c(CCCN2CCN(c3ccc(F)cc3)CC2)nc2ccccc12
InChIKey: VKRLDSMSRYWBJD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) after 15 mins by fluorometric analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 366.44, ALogP 2.82, HBA 4, HBD 1, PSA 52.23, QED 0.75
Compound (SMILES): O=c1[nH]c(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccc12
InChIKey: PKIGUBXVWVZBFX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) after 15 mins by fluorometric analysis
Measurement: IC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 382.9, ALogP 3.33, HBA 4, HBD 1, PSA 52.23, QED 0.73
Compound (SMILES): O=c1[nH]c(CCCN2CCC(c3ccc(Cl)cc3)CC2)nc2ccccc12
InChIKey: BZWKNGNQRBBNAW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) after 15 mins by fluorometric analysis
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 381.91, ALogP 4.39, HBA 3, HBD 1, PSA 48.99, QED 0.71
Compound (SMILES): CC(C)N(CCOC(=O)C(O)(c1ccccc1)c1ccccc1)C(C)C
InChIKey: NHFIEMNGVIAFJO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 355.48, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CCN(CC)CCOC(=O)c1ccccc1Sc1ccc(Cl)cc1
InChIKey: UNOFGQWDNLJPIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.91, ALogP 4.99, HBA 4, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CCN(CC)CCSC(C(=O)OCC=C(C)C)c1ccccc1
InChIKey: AFRNYKHUZYGINS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 335.51, ALogP 4.31, HBA 4, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): COc1cc(Br)cc(C2Nc3c(c(C)nn3C)C(=O)CS2)c1
InChIKey: VJKXDMWRHJRMLE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 0.594 nM (pChEMBL 9.229999542236328)
Descriptors: MW 382.28, ALogP 3.54, HBA 6, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): CCN(CC)CCOC(=O)C(O)(c1cccs1)C1CCCCC1
InChIKey: IEENUMOCDKBVGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M4 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 339.5, ALogP 3.4, HBA 5, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CN1CCC(OC(=O)C(CO)c2cccc(C(F)(F)F)c2)CC1
InChIKey: WUBQAMJWWIKNOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M4 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 331.33, ALogP 2.42, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)C1(O)CCCCC1
InChIKey: KTWQAWSQSOISLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M4 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 9.48 nM (pChEMBL 8.020000457763672)
Descriptors: MW 333.47, ALogP 3.35, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CCN(CC)C(=O)CC1c2cc(OC)ccc2-c2c1c1ccccc1n2CCF
InChIKey: ADKKDJXZPFFDMD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 394.49, ALogP 4.99, HBA 3, HBD 0, PSA 34.47, QED 0.57
Compound (SMILES): CCN(CC)C(=O)C1c2ccccc2-c2[nH]c3ccccc3c21
InChIKey: XTARLFSAXRGTDF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 304.39, ALogP 4.15, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CCN(CC)C(=O)C1Cc2ccccc2-c2c1c1ccccc1n2CCF
InChIKey: OFCPAXGWSSAQNU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 364.46, ALogP 4.79, HBA 2, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): CCN(CC)C(=O)C1(C)c2c(n(CCF)c3ccccc23)-c2ccccc2S1(=O)=O
InChIKey: MSXAVCMNBBGKQT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 428.53, ALogP 4.15, HBA 4, HBD 0, PSA 59.38, QED 0.61
Compound (SMILES): CCN(CC)C(=O)C1c2c(n(CCF)c3ccccc23)-c2ccccc2S1(=O)=O
InChIKey: WHINAGQFIRJRFK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 8.79 nM (pChEMBL 8.0600004196167)
Descriptors: MW 414.5, ALogP 3.97, HBA 4, HBD 0, PSA 59.38, QED 0.63
Compound (SMILES): CCN(CC)C(=O)C1Sc2cc(N(CCF)C(C)=O)ccc2-c2c1c1ccccc1n2CCF
InChIKey: IAXWXPQCYMVMDH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 485.6, ALogP 5.62, HBA 4, HBD 0, PSA 45.55, QED 0.42
Compound (SMILES): CCN(CC)C(=O)C1Sc2cc(NC(C)=O)ccc2-c2c1c1ccccc1n2CCF
InChIKey: UFZKUMVHQKVATP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 439.56, ALogP 5.25, HBA 4, HBD 1, PSA 54.34, QED 0.57
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccc(O)cc2-c2c1c1ccccc1n2CCF
InChIKey: FBAAYEDZAUPUGL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 398.5, ALogP 5, HBA 4, HBD 1, PSA 45.47, QED 0.66
Compound (SMILES): CCN(CC)C(=O)C1Sc2cc(O)ccc2-c2c1c1ccccc1n2CCF
InChIKey: SDGKIWUBFJUGKZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 398.5, ALogP 5, HBA 4, HBD 1, PSA 45.47, QED 0.66
Compound (SMILES): CCN(CC)C(=O)C1Sc2cc(F)ccc2-c2c1c1ccccc1n2CCF
InChIKey: QPYIMMXNDOXRLS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 400.49, ALogP 5.43, HBA 3, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): CCN(CC)C(=O)C1Sc2c(F)cccc2-c2c1c1ccccc1n2CCF
InChIKey: KMVCCYAPFSUDPB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 400.49, ALogP 5.43, HBA 3, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccc(F)cc2-c2c1c1ccccc1n2CCF
InChIKey: UFIIMXHKOVDWOD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 400.49, ALogP 5.43, HBA 3, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): CCN(CC)C(=O)C1Sc2c(OC)cccc2-c2c1c1ccccc1n2CCF
InChIKey: OXJAIYUOGTVKNT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 412.53, ALogP 5.3, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): CCN(CC)C(=O)C1Sc2cc(OC)ccc2-c2c1c1ccccc1n2CCF
InChIKey: HFQUWZYJKYAJBG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 412.53, ALogP 5.3, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccc(OC)cc2-c2c1c1ccccc1n2CCF
InChIKey: ZIMVZKBPYCAUPT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 412.53, ALogP 5.3, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): CCOc1ccc2c(c1)c1c(n2CCF)-c2ccccc2SC1C(=O)N(CC)CC
InChIKey: GNESCJGWXGGGMS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 426.56, ALogP 5.69, HBA 4, HBD 0, PSA 34.47, QED 0.49
Compound (SMILES): CCN(CC)C(=O)C1Sc2cccc(OC)c2-c2c1c1ccccc1n2CCF
InChIKey: QJQTZNPNVAWAGZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 412.53, ALogP 5.3, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1cc(C#N)ccc1n2CCF
InChIKey: SNJYUMRFDSCNJR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 407.51, ALogP 5.16, HBA 4, HBD 0, PSA 49.03, QED 0.59
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1cc(OC(F)(F)F)ccc1n2CCF
InChIKey: FFJUZLSTYFQXEM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 466.5, ALogP 6.19, HBA 4, HBD 0, PSA 34.47, QED 0.41
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1cc(C)ccc1n2CCF
InChIKey: RPTPJEUHLRSHME-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 396.53, ALogP 5.6, HBA 3, HBD 0, PSA 25.24, QED 0.56
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1cc(Br)ccc1n2CCF
InChIKey: UDLUEZOQCAUTNO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 461.4, ALogP 6.06, HBA 3, HBD 0, PSA 25.24, QED 0.46
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1cc(F)ccc1n2CCF
InChIKey: QADKGESFRPHMRQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 400.49, ALogP 5.43, HBA 3, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2[nH]c3ccc(NC(C)=O)cc3c21
InChIKey: LBMZKDWYSYFNER-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 393.51, ALogP 4.81, HBA 3, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1cc(O)ccc1n2CCF
InChIKey: IJRQUBJZWGLISZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 398.5, ALogP 5, HBA 4, HBD 1, PSA 45.47, QED 0.66
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccc(OC)nc1n2CCF
InChIKey: VWTHBIPGVBNKLU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 8.44 nM (pChEMBL 8.069999694824219)
Descriptors: MW 413.52, ALogP 4.7, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1cccnc1n2CCF
InChIKey: JWVQHHIHZZRFTL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 3.92 nM (pChEMBL 8.40999984741211)
Descriptors: MW 383.49, ALogP 4.69, HBA 4, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1cc(Cl)ccc1n2CCF
InChIKey: QOWZZQODNBDIID-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 416.95, ALogP 5.95, HBA 3, HBD 0, PSA 25.24, QED 0.51
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1cccc(OC)c1n2CCF
InChIKey: CSWQEZJPOVECNM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 412.53, ALogP 5.3, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccc(OC)cc1n2CCF
InChIKey: FMJMFAYUNUEUSC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 412.53, ALogP 5.3, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1c(OC)cccc1n2CCF
InChIKey: VWCQIIUQPHDCEX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 412.53, ALogP 5.3, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2[nH]c3ccccc3c21
InChIKey: COBNEDJREBZQNL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 336.46, ALogP 4.85, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccccc1n2Cc1cn(CCF)nn1
InChIKey: YHMFMYJWGYDSAL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.58, ALogP 4.93, HBA 6, HBD 0, PSA 55.95, QED 0.39
Compound (SMILES): CCN(CC)C(=O)C1Sc2cc(OCCF)ccc2-c2c1c1ccccc1n2C
InChIKey: HGLLKLAWIRKNPN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 412.53, ALogP 5.21, HBA 4, HBD 0, PSA 34.47, QED 0.56
Compound (SMILES): CCN(CCF)C(=O)c1sc2ccccc2c2nc3ccccc3c1-2
InChIKey: ULHWCHHBNGQWMU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 352.43, ALogP 4.99, HBA 3, HBD 0, PSA 33.2, QED 0.52
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccccc1n2CCCCF
InChIKey: NIDPCGXDRRILBS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 410.56, ALogP 6.07, HBA 3, HBD 0, PSA 25.24, QED 0.44
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccccc1n2CCCF
InChIKey: GTBVMXOOPUKQEU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 396.53, ALogP 5.68, HBA 3, HBD 0, PSA 25.24, QED 0.54
Compound (SMILES): CC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.[I-]
InChIKey: QBMKZMQZHBIKTJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 0.543 nM (pChEMBL 9.270000457763672)
Descriptors: MW 340.49, ALogP 4.24, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): C[N+](C)(C)CCOC(=O)C(c1ccccc1)c1ccccc1.[Br-]
InChIKey: ILFQGJPUOKTJFS-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M4 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 298.41, ALogP 3.07, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CC[N+](C)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.[Br-]
InChIKey: WMUOPJLADBOCIX-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M4 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 326.46, ALogP 3.85, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): CCN(CC)CCSC(=O)C(O)(c1ccccc1)c1ccccc1
InChIKey: BEJYISOPDBBZRK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M4 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 7.23 nM (pChEMBL 8.140000343322754)
Descriptors: MW 343.49, ALogP 3.52, HBA 4, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1c(C)cccc1C
InChIKey: MDXUMQALCQXJNR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 355.48, ALogP 3.42, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CC[C@H](C)C(C(=O)OCCCN(CC)CC)c1ccccc1
InChIKey: YHOBTARVXRPKOX-ATNAJCNCSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M4 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 305.46, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): O=C(CCc1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccccc1
InChIKey: IEBRRUXXNDPEEZ-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.48, ALogP 5.57, HBA 4, HBD 0, PSA 56.51, QED 0.5
Compound (SMILES): O=C(CCc1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccc(O)cc1
InChIKey: SZROQWMXFIMBGE-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 406.48, ALogP 5.27, HBA 5, HBD 1, PSA 76.74, QED 0.54
Compound (SMILES): COc1ccc(C(=O)CCc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: BGVHHOIKSKAZJQ-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.51, ALogP 5.58, HBA 5, HBD 0, PSA 65.74, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)CCc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: RIIDPCHFYNMIPP-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.51, ALogP 5.88, HBA 4, HBD 0, PSA 56.51, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: MFYGEZKDTYJBFI-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.59, ALogP 6.87, HBA 4, HBD 0, PSA 56.51, QED 0.37
Compound (SMILES): O=C(CCc1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccc(Cl)cc1
InChIKey: UBBDRNSUDPNFAT-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.92, ALogP 6.22, HBA 4, HBD 0, PSA 56.51, QED 0.42
Compound (SMILES): O=C(CCc1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccc(F)cc1
InChIKey: LUHOITIMITZTIS-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.47, ALogP 5.71, HBA 4, HBD 0, PSA 56.51, QED 0.47
Compound (SMILES): O=C(CCc1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: ZRHLEOKFPHJVMM-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.48, ALogP 6.59, HBA 4, HBD 0, PSA 56.51, QED 0.38
Compound (SMILES): O=C(CCc1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccc(Cl)c(Cl)c1
InChIKey: MQXXHILTYQKCEZ-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 459.37, ALogP 6.87, HBA 4, HBD 0, PSA 56.51, QED 0.36
Compound (SMILES): N#Cc1ccc(C(=O)CCc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: VKAGDSVLRSNLDN-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 415.49, ALogP 5.44, HBA 5, HBD 0, PSA 80.3, QED 0.48
Compound (SMILES): O=C(CCc1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccc2ccccc2c1
InChIKey: IFUZDNLUIZVJGN-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.54, ALogP 6.72, HBA 4, HBD 0, PSA 56.51, QED 0.3
Compound (SMILES): O=c1c(CCC(O)c2ccccc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: QGYIKDUQAXKMPF-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 392.5, ALogP 5.42, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): O=c1c(CCC(O)c2ccc(O)cc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: YURJXMTYTWJRMP-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.49, ALogP 5.12, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): COc1ccc(C(O)CCc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: BZPKZNONVBTDKL-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 422.52, ALogP 5.43, HBA 5, HBD 1, PSA 68.9, QED 0.52
Compound (SMILES): Cc1ccc(C(O)CCc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: OWZUEHFSTPUFRE-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.52, ALogP 5.73, HBA 4, HBD 1, PSA 59.67, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: WRHSLYSXZKKWFF-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.6, ALogP 6.72, HBA 4, HBD 1, PSA 59.67, QED 0.44
Compound (SMILES): O=c1c(CCC(O)c2ccc(Cl)cc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: MAJIPADYGHBNTM-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.94, ALogP 6.07, HBA 4, HBD 1, PSA 59.67, QED 0.5
Compound (SMILES): O=c1c(CCC(O)c2ccc(F)cc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: JGKJGRDDJUUSHB-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.49, ALogP 5.56, HBA 4, HBD 1, PSA 59.67, QED 0.55
Compound (SMILES): O=c1c(CCC(O)c2ccc(C(F)(F)F)cc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: UGOSJGKCQCDXJC-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.49, ALogP 6.44, HBA 4, HBD 1, PSA 59.67, QED 0.44
Compound (SMILES): O=c1c(CCC(O)c2ccc(Cl)c(Cl)c2)coc2cccc(OCC3CCCCC3)c12
InChIKey: RRCFVZWVURWGOV-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.39, ALogP 6.73, HBA 4, HBD 1, PSA 59.67, QED 0.42
Compound (SMILES): N#Cc1ccc(C(O)CCc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: ZTYMJRZIERRCMW-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 417.51, ALogP 5.29, HBA 5, HBD 1, PSA 83.46, QED 0.56
Compound (SMILES): O=c1c(CCC(O)c2ccc3ccccc3c2)coc2cccc(OCC3CCCCC3)c12
InChIKey: GUWKZGNYPREFLD-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 442.56, ALogP 6.57, HBA 4, HBD 1, PSA 59.67, QED 0.35
Compound (SMILES): COc1ccc(C(=O)CCC2COc3cccc(OCC4CCCCC4)c3C2=O)cc1
InChIKey: GJXSGFBWHNULLU-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.52, ALogP 5.51, HBA 5, HBD 0, PSA 61.83, QED 0.53
Compound (SMILES): O=C(CCC1COc2cccc(OCC3CCCCC3)c2C1=O)c1ccc(Cl)c(Cl)c1
InChIKey: AFKONASAGJBTMM-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition interleukin-5 in mouse Y16 cells after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.39, ALogP 6.81, HBA 4, HBD 0, PSA 52.6, QED 0.43
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: PELWRGOVIGBKMI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 472.56, ALogP 4.9, HBA 3, HBD 2, PSA 72.2, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1
InChIKey: ZYUVIRYBRCERLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 484.6, ALogP 4.77, HBA 4, HBD 2, PSA 81.43, QED 0.37
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: XTLXHNSZJUTART-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 440.55, ALogP 4.37, HBA 3, HBD 2, PSA 72.2, QED 0.45
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: XKHPZYLJQATCTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1165 nM (pChEMBL 5.929999828338623)
Descriptors: MW 458.54, ALogP 4.51, HBA 3, HBD 2, PSA 72.2, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1
InChIKey: BXVCTXVNWWPOKV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 470.57, ALogP 4.38, HBA 4, HBD 2, PSA 81.43, QED 0.41
Compound (SMILES): C=CCN(C)CCCC1=C2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)CCC1
InChIKey: YSLAAIXQSARYGU-GZGNHOFSSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pSOB1.1] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.64, ALogP 7.24, HBA 1, HBD 0, PSA 3.24, QED 0.35
Compound (SMILES): CNCCCC1=C2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)CCC1
InChIKey: KGRJBTJFGAOBRY-SYYKKAFVSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pSOB1.1] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.58, ALogP 6.35, HBA 1, HBD 1, PSA 12.03, QED 0.39
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCCN(C)C)CCC[C@@]21C
InChIKey: MYWUKPIEIKSJKB-KJXAQDMKSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pSOB1.1] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.6, ALogP 6.69, HBA 1, HBD 0, PSA 3.24, QED 0.42
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCCN3CCCCC3)CCC[C@@]21C
InChIKey: XNENHSJMFMMYLB-QIGHUWCUSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pSOB1.1] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 373.67, ALogP 7.61, HBA 1, HBD 0, PSA 3.24, QED 0.38
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCC[n+]3ccccc3)CCC[C@@]21C.[Br-]
InChIKey: MOOOPJGXQHTKAZ-IGFOVWFVSA-M
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pSOB1.1] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.63, ALogP 7.11, HBA 0, HBD 0, PSA 3.88, QED 0.32
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCC[N+](C)(C)[O-])CCC[C@@]21C
InChIKey: AAPCFZNITYDUBV-KJXAQDMKSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8[pSM60.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.6, ALogP 6.7, HBA 1, HBD 0, PSA 23.06, QED 0.26
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)cc2)nc2cc(-c3cn(Cc4ccccc4)c4ccccc34)sc12
InChIKey: PELUJWPRKYLTLS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 467.98, ALogP 6.98, HBA 4, HBD 1, PSA 50.68, QED 0.3
Compound (SMILES): O=c1[nH]c(CN2CCCCC2)nc2cc(-c3cn(Cc4ccccc4)c4ccccc34)sc12
InChIKey: OSXBLXROEBGFAD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 454.6, ALogP 5.64, HBA 5, HBD 1, PSA 53.92, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc3nnnc(N4CCOCC4)c3[se]2)cc1
InChIKey: BXUSRQZSJPDNMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.29
Compound (SMILES): Cc1ccc(-c2cc3nnnc(Cl)c3[se]2)cc1
InChIKey: OMNLVSNTHLZXKX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.63
Compound (SMILES): Clc1ccc(-c2cc3nnnc(Cl)c3[se]2)cc1
InChIKey: CDLXZDZPYKNADH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.05
Compound (SMILES): CSc1nc2nnnc(Cl)c2s1
InChIKey: UWBNZUDGKXMEDX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 218.69, ALogP 1.86, HBA 6, HBD 0, PSA 51.56, QED 0.68
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: BUHWDRGQLOQVKS-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma1 LBD (176 to 477) transfected in african green monkey CV1 cells after 40 hrs by beta galactosidase-based luciferase reporter gene assay
Measurement: EC50 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 507.63, ALogP 6.56, HBA 3, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ccccc2C)cc1
InChIKey: OJMLBCJMWGXJOP-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma1 LBD (176 to 477) transfected in african green monkey CV1 cells after 40 hrs by beta galactosidase-based luciferase reporter gene assay
Measurement: EC50 = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 521.66, ALogP 6.87, HBA 3, HBD 2, PSA 75.63, QED 0.21
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ccccc2F)cc1
InChIKey: DBDRFZLCBAYHGL-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma1 LBD (176 to 477) transfected in african green monkey CV1 cells after 40 hrs by beta galactosidase-based luciferase reporter gene assay
Measurement: EC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.62, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.22
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2cccc(F)c2)cc1
InChIKey: LFPYUGPDTRKMNE-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma1 LBD (176 to 477) transfected in african green monkey CV1 cells after 40 hrs by beta galactosidase-based luciferase reporter gene assay
Measurement: EC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 525.62, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.22
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: RSJJIKXMNJSHBD-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma1 LBD (176 to 477) transfected in african green monkey CV1 cells after 40 hrs by beta galactosidase-based luciferase reporter gene assay
Measurement: EC50 = 102.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 525.62, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.22
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2cccs2)cc1
InChIKey: CUZASPYQOLPJNO-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma1 LBD (176 to 477) transfected in african green monkey CV1 cells after 40 hrs by beta galactosidase-based luciferase reporter gene assay
Measurement: EC50 = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 513.66, ALogP 6.62, HBA 4, HBD 2, PSA 75.63, QED 0.22
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ccccn2)cc1
InChIKey: VNLGDGQUSNZZGB-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma1 LBD (176 to 477) transfected in african green monkey CV1 cells after 40 hrs by beta galactosidase-based luciferase reporter gene assay
Measurement: EC50 = 186.1 nM (pChEMBL 6.730000019073486)
Descriptors: MW 508.62, ALogP 5.95, HBA 4, HBD 2, PSA 88.52, QED 0.25
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2cccnc2)cc1
InChIKey: GJBNEVFXFKPELL-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma1 LBD (176 to 477) transfected in african green monkey CV1 cells after 40 hrs by beta galactosidase-based luciferase reporter gene assay
Measurement: EC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 508.62, ALogP 5.95, HBA 4, HBD 2, PSA 88.52, QED 0.25
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ccncc2)cc1
InChIKey: WXHDVJAQEUALFX-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma1 LBD (176 to 477) transfected in african green monkey CV1 cells after 40 hrs by beta galactosidase-based luciferase reporter gene assay
Measurement: EC50 = 1688 nM (pChEMBL 5.769999980926514)
Descriptors: MW 508.62, ALogP 5.95, HBA 4, HBD 2, PSA 88.52, QED 0.25
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ncccn2)cc1
InChIKey: DEAVJKJURZRSJV-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma1 LBD (176 to 477) transfected in african green monkey CV1 cells after 40 hrs by beta galactosidase-based luciferase reporter gene assay
Measurement: EC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 509.61, ALogP 5.35, HBA 5, HBD 2, PSA 101.41, QED 0.27