lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CCOCC1
InChIKey: XIEBKQNZRFBICJ-ZKMPZPQNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.53, ALogP 5.07, HBA 4, HBD 1, PSA 47.28, QED 0.77
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C(F)(F)F
InChIKey: RHMNNJWCWCACTK-IHPCNDPISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 394.41, ALogP 5.21, HBA 3, HBD 1, PSA 38.05, QED 0.71
Compound (SMILES): Cc1cccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)c1
InChIKey: PZXDYRZHRISNBO-DOEKTCAHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 416.54, ALogP 6.11, HBA 3, HBD 1, PSA 38.05, QED 0.56
Compound (SMILES): Nc1ccc(CCNc2nc(Nc3ccc(CCNc4nc(NCCO)nc(Nc5cccc(N)c5)n4)cc3)nc(Nc3cccc(N)c3)n2)cc1
InChIKey: CRWAVDCABCBQJR-UHFFFAOYSA-N
Target: Low affinity immunoglobulin gamma Fc region receptor II-a (SINGLE PROTEIN), Homo sapiens
UniProt: P12318
Assay: Inhibition of heat aggregated human IgG binding to human Fc-gamma-R2a
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 699.83, ALogP 4.75, HBA 16, HBD 10, PSA 247.81, QED 0.06
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)cc1
InChIKey: YXQPDNYJXVGIES-SDUSCBPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.48, ALogP 5.77, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(Cl)cc1
InChIKey: AKMUGEXFTSZYPE-AYRHNUGRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 436.96, ALogP 6.45, HBA 3, HBD 1, PSA 38.05, QED 0.51
Compound (SMILES): Cc1ccsc1[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: UUGJKSUOOIUEHL-TUSQITKMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 422.57, ALogP 6.17, HBA 4, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): CC(C)C[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: FVNUALGZXXEUEP-OEMFJLHTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 382.52, ALogP 5.69, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): C=CCC(O)C1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3CC21C
InChIKey: HJWUJOGTYFVHKR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 352.45, ALogP 4.83, HBA 3, HBD 1, PSA 38.05, QED 0.8
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccc(C#N)c1
InChIKey: IKXOBEWAISCCOS-DOEKTCAHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 427.52, ALogP 5.67, HBA 4, HBD 1, PSA 61.84, QED 0.59
Compound (SMILES): Cc1ccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)s1
InChIKey: ZDVQXHDMHSUXJJ-TUSQITKMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 422.57, ALogP 6.17, HBA 4, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(Cl)s1
InChIKey: FBHBBILQSLGKPC-IGKWTDBASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.99, ALogP 6.52, HBA 4, HBD 1, PSA 38.05, QED 0.5
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC2[C@@H](O)c1csc2ccccc12
InChIKey: GSBXDPQKEHNRQR-ZROWWJAZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(C#N)cc1
InChIKey: IENLGDURJWOKSY-DOEKTCAHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 427.52, ALogP 5.67, HBA 4, HBD 1, PSA 61.84, QED 0.59
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccsc1
InChIKey: VPZJTZXCPYAMHY-OEMFJLHTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.54, ALogP 5.86, HBA 4, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1nccs1
InChIKey: GVBOTHWKQLHFHQ-VJBMBRPKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.53, ALogP 5.26, HBA 5, HBD 1, PSA 50.94, QED 0.64
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccccn1
InChIKey: GZRLYBKRWQKXFO-TUSQITKMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 403.5, ALogP 5.2, HBA 4, HBD 1, PSA 50.94, QED 0.65
Compound (SMILES): CN(C)CCCN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.Cl
InChIKey: YTCBTFMGKDZRBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 558.54, ALogP 5.08, HBA 4, HBD 1, PSA 77.37, QED 0.24
Compound (SMILES): C=CC[C@H](O)C1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: QELYUNHSBLBUDL-GFUWAVFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 352.45, ALogP 4.69, HBA 3, HBD 1, PSA 38.05, QED 0.81
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccs1
InChIKey: VQXYALIFGGOXRU-OYDLWJJNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 408.54, ALogP 5.86, HBA 4, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): C=CC[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: FBQILQSOCPDASN-ACIOBRDBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 366.48, ALogP 5.22, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccnc1
InChIKey: XLURXWJLPIJEJT-ZKMPZPQNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 403.5, ALogP 5.2, HBA 4, HBD 1, PSA 50.94, QED 0.65
Compound (SMILES): CCCC[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: PGLJJNSAIGTCHX-OEMFJLHTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 382.52, ALogP 5.83, HBA 3, HBD 1, PSA 38.05, QED 0.71
Compound (SMILES): CN1CCC(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1
InChIKey: CEDSOEBPHFGRGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 570.55, ALogP 5.23, HBA 4, HBD 1, PSA 77.37, QED 0.34
Compound (SMILES): CN(C)CCN1CCN(/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1
InChIKey: SOGBIKQPUNTKNS-VBMGMRCRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 613.61, ALogP 4.72, HBA 5, HBD 0, PSA 71.82, QED 0.28
Compound (SMILES): CO[C@](C)(c1cccs1)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: DQSFCOKHCJUZSN-TUSQITKMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.57, ALogP 6.52, HBA 4, HBD 0, PSA 27.05, QED 0.48
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccncc1
InChIKey: WXYPXNYCWKYRQT-ZKMPZPQNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 403.5, ALogP 5.2, HBA 4, HBD 1, PSA 50.94, QED 0.65
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: WIUAZKNCWYGPFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 443.38, ALogP 5.54, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): CCC(=O)N(CCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C)C1CCN(CCc2ccccc2)CC1
InChIKey: NWWDJZJTOILOGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 737.22, ALogP 9.43, HBA 5, HBD 1, PSA 70.47, QED 0.12
Compound (SMILES): CCCOCCn1c(=O)c(NCCO)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: MKUXZEJAFDMNDG-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 399.45, ALogP 1.69, HBA 9, HBD 2, PSA 111.39, QED 0.5
Compound (SMILES): CCCOCCn1c(=O)c(NCCO)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: CGLQBTDIDIZFEO-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 399.45, ALogP 1.69, HBA 9, HBD 2, PSA 111.39, QED 0.5
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2nc(C)ccn2c1-c1ccc(C#N)cc1
InChIKey: LVDVKWDYPBXITC-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 601.63, ALogP 5.3, HBA 7, HBD 0, PSA 108.43, QED 0.24
Compound (SMILES): CCCOCCn1c(=O)c(NCCOCC)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: ZJXUPMOMUGREPT-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 427.51, ALogP 2.74, HBA 9, HBD 1, PSA 100.39, QED 0.44
Compound (SMILES): CCCOCCn1c(=O)c(NCc2ccccn2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: ZYHQEODROZFYKV-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 446.51, ALogP 3.3, HBA 9, HBD 1, PSA 104.05, QED 0.37
Compound (SMILES): CCCOCCn1c(=O)c(NCc2cnccn2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: QOCNJEYUBJPSAC-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 447.5, ALogP 2.69, HBA 10, HBD 1, PSA 116.94, QED 0.37
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N2CCC(O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: RNGOEGWXBHOIFX-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 496.57, ALogP 1.68, HBA 10, HBD 2, PSA 131.7, QED 0.4
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N2CCOCC2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: KGOKOBTVRHTIMC-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 482.54, ALogP 1.56, HBA 10, HBD 1, PSA 120.7, QED 0.43
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N2CCN(CC)CC2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: SQZBWOCANVVLAL-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 98.9 nM (pChEMBL 7)
Descriptors: MW 509.61, ALogP 1.86, HBA 10, HBD 1, PSA 114.71, QED 0.39
Compound (SMILES): CCCOCCn1c(=O)c(NCCN(C)C)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: GVPJUOVLCBLQQT-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 426.52, ALogP 2.26, HBA 9, HBD 1, PSA 94.4, QED 0.47
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N2CCN(CC)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: GQFFSMUOVRZLPX-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 509.61, ALogP 1.86, HBA 10, HBD 1, PSA 114.71, QED 0.39
Compound (SMILES): CCCOCCn1c(=O)c(N[C@@H](C)CO)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: FQDUOIUJHJOUIF-AWEZNQCLSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 413.48, ALogP 2.08, HBA 9, HBD 2, PSA 111.39, QED 0.49
Compound (SMILES): CCCOCCn1c(=O)c(NCCOCC)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: QCMMNJFPGDDWAP-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 427.51, ALogP 2.74, HBA 9, HBD 1, PSA 100.39, QED 0.44
Compound (SMILES): CCCOCCn1c(=O)c(NCC2CCOCC2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: JFSBQGADGJTHLZ-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 453.54, ALogP 3.13, HBA 9, HBD 1, PSA 100.39, QED 0.47
Compound (SMILES): CCCOCCn1c(=O)c(NCc2cnccn2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: HCCNBKFJYUWLEX-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 447.5, ALogP 2.69, HBA 10, HBD 1, PSA 116.94, QED 0.37
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N2CCOCC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: IAZOKMQVDLHWPI-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 482.54, ALogP 1.56, HBA 10, HBD 1, PSA 120.7, QED 0.43
Compound (SMILES): CCCOCCn1c(=O)c(NCCCO)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: ZGTJINDKEOMNMG-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 413.48, ALogP 2.08, HBA 9, HBD 2, PSA 111.39, QED 0.46
Compound (SMILES): CCCOCCn1c(=O)c(NCC2CCCO2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: WQNRPUZSDCBDJG-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 439.52, ALogP 2.88, HBA 9, HBD 1, PSA 100.39, QED 0.48
Compound (SMILES): CCCOCCn1c(=O)c(N[C@@H](C)CO)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: MHPIHGUNGZVBEV-AWEZNQCLSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 413.48, ALogP 2.08, HBA 9, HBD 2, PSA 111.39, QED 0.49
Compound (SMILES): CCCOCCn1c(=O)c(NCCN)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: SMLUKVHPXREJCN-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 398.47, ALogP 1.66, HBA 9, HBD 2, PSA 117.18, QED 0.5
Compound (SMILES): CCCOCCn1c(=O)c(NCC(N)=O)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: JMNQZJVQPHPGQE-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.45, ALogP 1.19, HBA 9, HBD 2, PSA 134.25, QED 0.47
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H](CC)CO)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: UYKOSUGLZKJVLU-MRXNPFEDSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 427.51, ALogP 2.47, HBA 9, HBD 2, PSA 111.39, QED 0.45
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H]2CC[C@H](O)CC2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: SSRAHRSVUAHQNC-WGSAOQKQSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.54, ALogP 3, HBA 9, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): CNC[C@H](O)[C@H](c1ccccc1)n1ccc2ccccc21
InChIKey: ANOKEIWYHCYLAM-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 280.37, ALogP 2.81, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): CNC[C@H](O)[C@@H](c1ccccc1)n1ccc2ccccc21.Cl
InChIKey: LUIWHKVXZYFQLW-CJRXIRLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 280.37, ALogP 2.81, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): CCCOCCn1c(=O)c(NCCN)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: NKIWDTOTMILQGE-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.47, ALogP 1.66, HBA 9, HBD 2, PSA 117.18, QED 0.5
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H]2CC[C@H](O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: IVZATIQZZIVIQL-IYARVYRRSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 453.54, ALogP 3, HBA 9, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2cnccn2c1-c1ccc(C#N)cc1
InChIKey: GYHXKNVPZXBHAH-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 587.6, ALogP 4.99, HBA 7, HBD 0, PSA 108.43, QED 0.26
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)C(C)c1nc2c(Cl)nccn2c1-c1ccc(C#N)cc1
InChIKey: WNDUVPYZKSJMGI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 622.04, ALogP 5.65, HBA 7, HBD 0, PSA 108.43, QED 0.22
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)C(C)c1nc2c(OC)nccn2c1-c1ccc(C#N)cc1
InChIKey: QAVDKIXQNPYUJP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 617.63, ALogP 5, HBA 8, HBD 0, PSA 117.66, QED 0.23
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2c(OC)nccn2c1-c1ccc(C#N)cc1
InChIKey: QAVDKIXQNPYUJP-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 617.63, ALogP 5, HBA 8, HBD 0, PSA 117.66, QED 0.23
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2c(C)nccn2c1-c1ccc(C#N)cc1
InChIKey: WJTWFUDDVGXEOA-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 601.63, ALogP 5.3, HBA 7, HBD 0, PSA 108.43, QED 0.24
Compound (SMILES): CCc1nccn2c(-c3ccc(C#N)cc3)c([C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc12
InChIKey: BFGBZPORMXRQPQ-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 615.65, ALogP 5.56, HBA 7, HBD 0, PSA 108.43, QED 0.22
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2c(C3CC3)nccn2c1-c1ccc(C#N)cc1
InChIKey: KSKUKXCGNXRNQT-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 627.66, ALogP 5.87, HBA 7, HBD 0, PSA 108.43, QED 0.2
Compound (SMILES): CCCOCCn1c(=O)c(NCC(N)=O)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: GSLDWDSATIBAMM-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 412.45, ALogP 1.19, HBA 9, HBD 2, PSA 134.25, QED 0.47
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)NC)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: LIBAJIKEQRMGFD-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 426.48, ALogP 1.45, HBA 9, HBD 2, PSA 120.26, QED 0.47
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N2CCNCC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: OSWDEXOTYFSVPF-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.56, ALogP 1.13, HBA 10, HBD 2, PSA 123.5, QED 0.41
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)C(C)c1nc2c(N(C)C)nccn2c1-c1ccc(C#N)cc1
InChIKey: XZVSGHVDVWMTMY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 630.67, ALogP 5.06, HBA 8, HBD 0, PSA 111.67, QED 0.23
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)C(C)c1nc2c(O)nccn2c1-c1ccc(C#N)cc1
InChIKey: NHUUZAUVNQCGBL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 603.6, ALogP 4.7, HBA 8, HBD 1, PSA 128.66, QED 0.27
Compound (SMILES): C[C@H](c1nc2c(C3CC3)nccn2c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIKey: NQDZXGBUJMRXDE-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 653.7, ALogP 6.26, HBA 7, HBD 0, PSA 108.43, QED 0.21
Compound (SMILES): C[C@H](c1nc2c(C3CC3)nccn2c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: FZRXCJGALLENSU-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 651.71, ALogP 6, HBA 8, HBD 0, PSA 117.66, QED 0.22
Compound (SMILES): C[C@H](c1nc2c(C3CC3)nccn2c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: CPFHMSRIMIKEMY-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 653.7, ALogP 6.26, HBA 7, HBD 0, PSA 108.43, QED 0.21
Compound (SMILES): C[C@H](c1nc2c(C3CC3)nccn2c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1cccc(C(F)(F)F)c1
InChIKey: WDEBZJWLAIUPKL-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 635.71, ALogP 6.12, HBA 7, HBD 0, PSA 108.43, QED 0.23
Compound (SMILES): C[C@H](c1nc2c(C3CC3)nccn2c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: JNBPKTCMHCJATH-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 635.71, ALogP 6.12, HBA 7, HBD 0, PSA 108.43, QED 0.23
Compound (SMILES): C[C@H](c1nc2c(C3CC3)nccn2c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1cccc(OC(F)(F)F)c1
InChIKey: JYHLEKBZARYJAB-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 651.71, ALogP 6, HBA 8, HBD 0, PSA 117.66, QED 0.22
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)NC)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: YSRMKROQLCRWQX-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.48, ALogP 1.45, HBA 9, HBD 2, PSA 120.26, QED 0.47
Compound (SMILES): CCCOCCn1c(=O)c(NCCCO)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: CJSDBNCLEJAPLO-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 413.48, ALogP 2.08, HBA 9, HBD 2, PSA 111.39, QED 0.46
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)O)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: PKOSOVKQDGRJBT-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 413.43, ALogP 1.79, HBA 9, HBD 2, PSA 128.46, QED 0.48
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)O)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: RGEHNPGBTZRWSG-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 413.43, ALogP 1.79, HBA 9, HBD 2, PSA 128.46, QED 0.48
Compound (SMILES): CCCOCCn1c(=O)c(NC[C@H](C)O)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: BXCRNDMBXFGKQP-AWEZNQCLSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 413.48, ALogP 2.08, HBA 9, HBD 2, PSA 111.39, QED 0.49
Compound (SMILES): CCCOCCn1c(=O)c(NC[C@H](C)O)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: BARLEIMXNHHMRY-AWEZNQCLSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 413.48, ALogP 2.08, HBA 9, HBD 2, PSA 111.39, QED 0.49
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2nc(C)ccc2c(=O)n1-c1ccc(C#N)cc1
InChIKey: RFXPVEJYQNWYRF-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 629.64, ALogP 4.69, HBA 8, HBD 0, PSA 126.02, QED 0.25
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2nc(OC)ccc2c(=O)n1-c1ccc(C#N)cc1
InChIKey: KRTQNBZBSWDMCW-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 645.64, ALogP 4.39, HBA 9, HBD 0, PSA 135.25, QED 0.23
Compound (SMILES): CCOc1ccc2c(=O)n(-c3ccc(C#N)cc3)c(C(C)N(CCS(=O)(=O)CC)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc2n1
InChIKey: MQFMZGMJGGGIRM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 659.66, ALogP 4.78, HBA 9, HBD 0, PSA 135.25, QED 0.21
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)C(C)c1nc2nc(OC(C)C)ccc2c(=O)n1-c1ccc(C#N)cc1
InChIKey: URBAXRJBVRWOEC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 673.69, ALogP 5.16, HBA 9, HBD 0, PSA 135.25, QED 0.2
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)C(C)c1nc2nc(C(F)(F)F)ccc2c(=O)n1-c1ccc(C#N)cc1
InChIKey: CMNSCPKNSNZBSX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 683.61, ALogP 5.4, HBA 8, HBD 0, PSA 126.02, QED 0.22
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1
InChIKey: VZIFJSRKHUPYAU-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 615.61, ALogP 4.38, HBA 8, HBD 0, PSA 126.02, QED 0.26
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2nc(OC)ccc2c(=O)n1-c1ccc(C#N)cc1
InChIKey: MSZSYCLXGBAQIJ-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 645.64, ALogP 4.39, HBA 9, HBD 0, PSA 135.25, QED 0.23
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N(C)C)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: CDCHHDWOKONUET-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.5, ALogP 1.79, HBA 9, HBD 1, PSA 111.47, QED 0.48
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N2CCCC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: CBYYNSKRRKXPFV-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.54, ALogP 2.32, HBA 9, HBD 1, PSA 111.47, QED 0.45
Compound (SMILES): CCCOCCn1c(=O)c(NC[C@@H](C)O)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: BXCRNDMBXFGKQP-CQSZACIVSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.48, ALogP 2.08, HBA 9, HBD 2, PSA 111.39, QED 0.49
Compound (SMILES): C[35S](=O)(=O)NCC#Cc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: DWURZHBEXYXPMW-GLTMZICQSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from rat intestinal brush border membrane NPC1L1 by single tube filtration assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 698.72, ALogP 1.22, HBA 10, HBD 6, PSA 203.16, QED 0.12
Compound (SMILES): [3H]c1cc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccccc2[3H])ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QVUSMROKGZCDDR-SUSVGSBASA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from rat intestinal brush border membrane NPC1L1 by single tube filtration assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 567.57, ALogP 2.31, HBA 8, HBD 5, PSA 156.99, QED 0.24
Compound (SMILES): CCCOCCn1c(=O)c(NCCN(C)C)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: DCEILLNLELOEMK-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.52, ALogP 2.26, HBA 9, HBD 1, PSA 94.4, QED 0.47
Compound (SMILES): CCCOCCn1c(=O)c(NCCNCCO)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: CPYDGVQEYKJGKY-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.52, ALogP 1.28, HBA 10, HBD 3, PSA 123.42, QED 0.34
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N2CCN(C)CC2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: VYLBTDDVUFATED-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 495.58, ALogP 1.47, HBA 10, HBD 1, PSA 114.71, QED 0.42
Compound (SMILES): CCCOCCn1c(=O)c(NC[C@@H](C)O)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: BARLEIMXNHHMRY-CQSZACIVSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 413.48, ALogP 2.08, HBA 9, HBD 2, PSA 111.39, QED 0.49
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N(C)C)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: WJYUPFHGGVCXJA-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 440.5, ALogP 1.79, HBA 9, HBD 1, PSA 111.47, QED 0.48
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N2CCN(C)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: OTXJWGJRGDMLHV-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 495.58, ALogP 1.47, HBA 10, HBD 1, PSA 114.71, QED 0.42
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H](C)CO)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: FQDUOIUJHJOUIF-CQSZACIVSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 413.48, ALogP 2.08, HBA 9, HBD 2, PSA 111.39, QED 0.49
Compound (SMILES): CCCOCCn1c(=O)c(NCc2ccccn2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: NKMRAUNOTUPLIP-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.51, ALogP 3.3, HBA 9, HBD 1, PSA 104.05, QED 0.37
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H](C)CO)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: MHPIHGUNGZVBEV-CQSZACIVSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 413.48, ALogP 2.08, HBA 9, HBD 2, PSA 111.39, QED 0.49
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cncc(CN5CCOCC5)c4)ccc23)c(Cl)cc1Cl
InChIKey: GJRKTIAXTLKAGK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src expressed in rat fibroblasts assessed as anchorage independent growth after 3 days
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 520.42, ALogP 6.06, HBA 7, HBD 1, PSA 83.3, QED 0.33
Compound (SMILES): Cc1cc(NC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(C#N)c2)on1
InChIKey: DUKSMGFXHSZSEK-HTAPYJJXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 3863 nM (pChEMBL 5.409999847412109)
Descriptors: MW 450.97, ALogP 5.23, HBA 5, HBD 2, PSA 90.95, QED 0.49
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCOCC5)nc4)ccc23)c(Cl)cc1Cl
InChIKey: DTRUTZQKHMGFHC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src expressed in rat fibroblasts assessed as anchorage independent growth after 3 days
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 520.42, ALogP 6.06, HBA 7, HBD 1, PSA 83.3, QED 0.33
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1ncc(C(F)(F)F)cc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: BMCZNVISXUOWRC-KSFYIVLOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 549.42, ALogP 7, HBA 4, HBD 2, PSA 77.81, QED 0.32
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cn4)ccc23)c(Cl)cc1Cl
InChIKey: XRDHKNJEMDHMPU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src expressed in rat fibroblasts assessed as anchorage independent growth after 3 days
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 533.46, ALogP 5.97, HBA 7, HBD 1, PSA 77.31, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCSCC5)cn4)ccc23)c(Cl)cc1Cl
InChIKey: INUBRMUVKLXYCK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src expressed in rat fibroblasts assessed as anchorage independent growth after 3 days
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 536.49, ALogP 6.78, HBA 7, HBD 1, PSA 74.07, QED 0.29
Compound (SMILES): CN1CCN(Cc2ccc(-c3ccc4c(Nc5ccc(Cl)cc5Cl)c(C#N)cnc4c3)nc2)CC1
InChIKey: PUPJNCZQOQCZBP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src expressed in rat fibroblasts assessed as anchorage independent growth after 3 days
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 503.44, ALogP 5.97, HBA 6, HBD 1, PSA 68.08, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)C1CC(N)C(CC(C)C)CN1CC2
InChIKey: HTTGVFNTQCNCHU-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]-DTBZ from VMAT2 in rat striatal membrane homogenates
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 318.46, ALogP 3, HBA 4, HBD 1, PSA 47.72, QED 0.93
Compound (SMILES): CNC[C@H](O)[C@@H](c1ccccc1)n1ccc2ccccc21
InChIKey: ANOKEIWYHCYLAM-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 280.37, ALogP 2.81, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CC[S+]([O-])CC5)cn4)ccc23)c(Cl)cc1Cl
InChIKey: BNIHZQHNNOVQNY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src expressed in rat fibroblasts assessed as anchorage independent growth after 3 days
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 552.49, ALogP 5.79, HBA 7, HBD 1, PSA 97.13, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)C1CC(NCCF)C(CC(C)C)CN1CC2
InChIKey: YMERYCTWSIREBR-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal membrane homogenates
Measurement: Ki = 9.21 nM (pChEMBL 8.039999961853027)
Descriptors: MW 364.51, ALogP 3.6, HBA 4, HBD 1, PSA 33.73, QED 0.8
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cc(CN5CCOCC5)ccn4)ccc23)c(Cl)cc1Cl
InChIKey: JFPHXXPTMCJYJL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src expressed in rat fibroblasts assessed as anchorage independent growth after 3 days
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 520.42, ALogP 6.06, HBA 7, HBD 1, PSA 83.3, QED 0.33