lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOCCn1c(=O)c(NCCCO)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: ZGTJINDKEOMNMG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 413.48, ALogP 2.08, HBA 9, HBD 2, PSA 111.39, QED 0.49
Compound (SMILES): CC(C)(Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1
InChIKey: TUYBTHZYFVKLOX-FQEVSTJZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 442.52, ALogP 3.58, HBA 7, HBD 4, PSA 140.04, QED 0.34
Compound (SMILES): CNc1nc(N[C@H](C)c2ccc3ccccc3c2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: JPEHXTOINFQYPS-VFNWGFHPSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 442.52, ALogP 3.86, HBA 7, HBD 4, PSA 126.05, QED 0.32
Compound (SMILES): CCCOCCn1c(=O)c(NCCN)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: SMLUKVHPXREJCN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 2.59 nM (pChEMBL 8.59000015258789)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 280.37, ALogP 2.81, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): CC(Nc1ncnc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1
InChIKey: JJCLUJCWQSDTCS-FXMQYSIJSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 413.48, ALogP 3.82, HBA 6, HBD 3, PSA 114.02, QED 0.42
Compound (SMILES): CCCOCCn1c(=O)c(NCCN)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: NKIWDTOTMILQGE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
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
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
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
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
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
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
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 ITAC from CXCR3 receptor in human whole blood assay
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)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
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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
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)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
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
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
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
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
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 651.71, ALogP 6, HBA 8, HBD 0, PSA 117.66, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C/C=C/S(C)(=O)=O)C(=O)O
InChIKey: BQRVCNNYQXKWOF-NVVBWMGJSA-N
Target: Threonine aspartase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6P5
Assay: Inhibition of recombinant Taspase 1 assessed as accumulation of emitted fluorescence by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 676.79, ALogP -2.19, HBA 10, HBD 8, PSA 280.26, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: CYOSFMPARINMQP-DRFTYPOQSA-N
Target: Threonine aspartase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6P5
Assay: Inhibition of recombinant Taspase 1 assessed as accumulation of emitted fluorescence by FRET assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 676.79, ALogP -2.19, HBA 10, HBD 8, PSA 280.26, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C/C=C/C(C)=O)C(=O)O
InChIKey: YHVVEBMZUCEDGA-IKIVGZGVSA-N
Target: Threonine aspartase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6P5
Assay: Inhibition of recombinant Taspase 1 assessed as accumulation of emitted fluorescence by FRET assay
Measurement: IC50 = 63380 nM (pChEMBL 4.199999809265137)
Descriptors: MW 640.74, ALogP -1.6, HBA 9, HBD 8, PSA 263.19, QED 0.07
Compound (SMILES): Nc1nc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: FVWYQXKILIXHRL-NRFANRHFSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.5, ALogP 4.37, HBA 7, HBD 4, PSA 140.04, QED 0.28
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)NC)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: YSRMKROQLCRWQX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 426.48, ALogP 1.45, HBA 9, HBD 2, PSA 120.26, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)C1(C)CO1)C(=O)O
InChIKey: PXGJENVBJZQBBS-PDRFSSDASA-N
Target: Threonine aspartase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6P5
Assay: Inhibition of recombinant Taspase 1 assessed as accumulation of emitted fluorescence by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 656.73, ALogP -2.39, HBA 10, HBD 8, PSA 275.72, QED 0.06
Compound (SMILES): CC(Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc(-c2ccccc2)cc1
InChIKey: PJDVPHPXGQZPSC-XLDIYJRPSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 454.53, ALogP 3.92, HBA 7, HBD 4, PSA 140.04, QED 0.31
Compound (SMILES): Nc1nc(OC(c2ccc3ccccc3c2)C(F)(F)F)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: APBBRVSHHJUFFN-OYKVQYDMSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 483.45, ALogP 3.91, HBA 7, HBD 3, PSA 137.24, QED 0.36
Compound (SMILES): CCCOCCn1c(=O)c(NCCCO)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: CJSDBNCLEJAPLO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 413.48, ALogP 2.08, HBA 9, HBD 2, PSA 111.39, QED 0.46
Compound (SMILES): Nc1nc(NCc2ccccc2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: QHADJKUYFUOVCK-HNNXBMFYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.41, ALogP 1.69, HBA 7, HBD 4, PSA 140.04, QED 0.5
Compound (SMILES): CC(Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)C12CC3CC(CC(C3)C1)C2
InChIKey: MGDUJCIFDFSDIF-ROJSISBRSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 436.56, ALogP 3.09, HBA 7, HBD 4, PSA 140.04, QED 0.52
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)O)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: PKOSOVKQDGRJBT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 2.95 nM (pChEMBL 8.529999732971191)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
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
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
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
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
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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
Measurement: IC50 = 10 nM (pChEMBL 8)
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
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 645.64, ALogP 4.39, HBA 9, HBD 0, PSA 135.25, QED 0.23
Compound (SMILES): Nc1nc(NCc2ccc(C(F)(F)F)cc2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: ZXHRBOCWRFYBLH-HNNXBMFYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.41, ALogP 2.71, HBA 7, HBD 4, PSA 140.04, QED 0.45
Compound (SMILES): Cc1ccc(CNc2nc(N)nc(-c3ccc(C[C@H](N)C(=O)O)cc3)n2)cc1C
InChIKey: HRGWGSMDYZDGGF-KRWDZBQOSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 392.46, ALogP 2.3, HBA 7, HBD 4, PSA 140.04, QED 0.48
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N(C)C)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: CDCHHDWOKONUET-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 2.59 nM (pChEMBL 8.59000015258789)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
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), Homo sapiens
UniProt: Q9UHC9
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 human 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), Homo sapiens
UniProt: Q9UHC9
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 human intestinal brush border membrane NPC1L1 by single tube filtration assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 567.57, ALogP 2.31, HBA 8, HBD 5, PSA 156.99, QED 0.24
Compound (SMILES): Nc1nc(NCC2CCCCC2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: CFNDOXKVHLKKPK-HNNXBMFYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 370.46, ALogP 2.07, HBA 7, HBD 4, PSA 140.04, QED 0.58
Compound (SMILES): Nc1nc(NC(c2ccc3ccccc3c2)C(F)(F)F)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: PBPZTYJTIDVGLQ-OYKVQYDMSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 482.47, ALogP 3.94, HBA 7, HBD 4, PSA 140.04, QED 0.31
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)N(C)c1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: BFRLCUXMTILFJQ-VFNWGFHPSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.52, ALogP 3.43, HBA 7, HBD 3, PSA 131.25, QED 0.4
Compound (SMILES): CCCOCCn1c(=O)c(NCCN(C)C)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: DCEILLNLELOEMK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.1 nM (pChEMBL 10)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 413.48, ALogP 2.08, HBA 9, HBD 2, PSA 111.39, QED 0.49
Compound (SMILES): Nc1nc(NCc2ccc(-c3ccccc3)cc2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: AQHOLNVEGKKXQC-NRFANRHFSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 440.51, ALogP 3.35, HBA 7, HBD 4, PSA 140.04, QED 0.33
Compound (SMILES): CCC(Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1
InChIKey: ZEWSLAWGLRTKKV-BGERDNNASA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 442.52, ALogP 3.79, HBA 7, HBD 4, PSA 140.04, QED 0.32
Compound (SMILES): CC(C)CC(Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1
InChIKey: YNWHHFASVBQOBN-NQCNTLBGSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.58, ALogP 4.43, HBA 7, HBD 4, PSA 140.04, QED 0.28
Compound (SMILES): CCCOCCn1c(=O)c(NCc2ccccn2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: NKMRAUNOTUPLIP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
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 Src
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
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 Src
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
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 Src
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 Src
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
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 Src
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 [125I]-iodovinyl-TBZ from VMAT2 in rat striatal membrane homogenates
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
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 Src
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 552.49, ALogP 5.79, HBA 7, HBD 1, PSA 97.13, QED 0.3
Compound (SMILES): O=C(O)c1cccc(-c2ccc(O)cc2)c1C(=O)O
InChIKey: YBOMNBAPMQXIHR-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 258.23, ALogP 2.46, HBA 3, HBD 3, PSA 94.83, QED 0.79
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 = 28 nM (pChEMBL 7.550000190734863)
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 Src
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 520.42, ALogP 6.06, HBA 7, HBD 1, PSA 83.3, QED 0.33
Compound (SMILES): CCNC[C@H](O)[C@H](c1ccccc1)n1ccc2ccccc21
InChIKey: KSVISHYLWAYQCI-OALUTQOASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 294.4, ALogP 3.2, HBA 3, HBD 2, PSA 37.19, QED 0.73
Compound (SMILES): NC[C@H](O)[C@H](c1ccccc1)n1ccc2ccccc21
InChIKey: WEJSAYIWQUSTPZ-IRXDYDNUSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 266.34, ALogP 2.55, HBA 3, HBD 2, PSA 51.18, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@@H](c1ccccc1)n1ccc2ccccc21
InChIKey: ANOKEIWYHCYLAM-QZTJIDSGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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(CN5CCOCC5)cn4)ccc23)c(Cl)cc1Cl
InChIKey: RSLHSUVMGKXAEL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 520.42, ALogP 6.06, HBA 7, HBD 1, PSA 83.3, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3ccc(-c4ccc(CN5CCN(C)CC5)cn4)cc23)c(Cl)cc1Cl
InChIKey: FKINMQQWMCSSND-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 533.46, ALogP 5.97, HBA 7, HBD 1, PSA 77.31, QED 0.33
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1cc(C(F)(F)F)ccn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: YYHJKDYUEKFPTH-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 514.98, ALogP 6.35, HBA 4, HBD 2, PSA 77.81, QED 0.37
Compound (SMILES): CCNC[C@H](O)[C@H](c1ccccc1)n1cc(C)c2ccccc21
InChIKey: XUWDFILRONYSDW-PMACEKPBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 308.43, ALogP 3.51, HBA 3, HBD 2, PSA 37.19, QED 0.73
Compound (SMILES): CNC[C@H](O)[C@H](c1ccccc1)n1cc(C)c2ccccc21
InChIKey: OGJYXTXOUOYPDQ-OALUTQOASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 294.4, ALogP 3.12, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCS(=O)(=O)CC5)cn4)ccc23)c(Cl)cc1Cl
InChIKey: YKKNMIJDQNMCHG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 568.49, ALogP 5.46, HBA 8, HBD 1, PSA 108.21, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)C1CC(NCCCF)C(CC(C)C)CN1CC2
InChIKey: VTFSACVESUKIOI-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 = 8.68 nM (pChEMBL 8.0600004196167)
Descriptors: MW 378.53, ALogP 3.99, HBA 4, HBD 1, PSA 33.73, QED 0.69
Compound (SMILES): CNC1CC2c3cc(OC)c(OC)cc3CCN2CC1CC(C)C
InChIKey: BOFYIYHXHPBGAS-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 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.49, ALogP 3.26, HBA 4, HBD 1, PSA 33.73, QED 0.9
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: XPEAOXGBRVOUMK-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 514.98, ALogP 6.35, HBA 4, HBD 2, PSA 77.81, QED 0.37
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1ncc(Cl)cc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: RDBUTRKZGMJCRX-KSFYIVLOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 515.87, ALogP 6.64, HBA 4, HBD 2, PSA 77.81, QED 0.35
Compound (SMILES): Cc1ccnc(NC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(C#N)c2)c1
InChIKey: NRMAOUGIIUFNED-YADARESESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 461.01, ALogP 5.64, HBA 4, HBD 2, PSA 77.81, QED 0.46
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1ccccn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: LVZGNYLALXQLCQ-FDDCHVKYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 446.98, ALogP 5.33, HBA 4, HBD 2, PSA 77.81, QED 0.49
Compound (SMILES): Cc1cn([C@@H](c2ccccc2)[C@@H](O)CN)c2ccccc12
InChIKey: SNORKSVJXFFHHB-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 280.37, ALogP 2.86, HBA 3, HBD 2, PSA 51.18, QED 0.77
Compound (SMILES): CNC[C@H](O)[C@H](c1ccccc1)n1ccc2cc(F)ccc21
InChIKey: FKDKUDMUXGCBLI-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 298.36, ALogP 2.95, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN(C)C)cn4)ccc23)c(Cl)cc1Cl
InChIKey: KEMNIGJOLIAPFZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 478.38, ALogP 6.29, HBA 6, HBD 1, PSA 74.07, QED 0.35
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cn4)ccc23)cc(OC)c1OC
InChIKey: IPHFIOXLVBFFMD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 524.63, ALogP 4.69, HBA 9, HBD 1, PSA 95.77, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-DJIMGWMZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting
Measurement: Ki = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1ccncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: VWBSOHOZRNXMFW-HTAPYJJXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 447.97, ALogP 4.72, HBA 5, HBD 2, PSA 90.7, QED 0.52
Compound (SMILES): CNC[C@H](O)[C@H](c1ccccc1)n1ccc2cc(Cl)ccc21
InChIKey: IPBRKYZIBYMQNY-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 = 10 nM (pChEMBL 8)
Descriptors: MW 314.82, ALogP 3.46, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): COc1cc2c(cc1OCCCF)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21
InChIKey: GNKGXQHHUUEYQV-BHIYHBOVSA-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 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 365.49, ALogP 3.76, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ncccc4CN4CCOCC4)ccc23)c(Cl)cc1Cl
InChIKey: SGKXSEUCWQOCNC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 520.42, ALogP 6.06, HBA 7, HBD 1, PSA 83.3, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CN5CCOCC5)n4)ccc23)c(Cl)cc1Cl
InChIKey: FBLKKAZLVZSLLA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 520.42, ALogP 6.06, HBA 7, HBD 1, PSA 83.3, QED 0.33
Compound (SMILES): CNC[C@H](O)[C@H](c1ccccc1)n1ccc2cc(OC)ccc21
InChIKey: CIJDFRPQIGEUOQ-OALUTQOASA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 310.4, ALogP 2.82, HBA 4, HBD 2, PSA 46.42, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1
InChIKey: NDIKWQNMRLFVIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 449.56, ALogP 4.6, HBA 6, HBD 2, PSA 80.65, QED 0.53
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCOCC1
InChIKey: QAIRIJOUTULBTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 469.97, ALogP 4.49, HBA 6, HBD 2, PSA 80.65, QED 0.53
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccccc2Cl)ccc1OCCN1CCCCC1
InChIKey: WPQIEXDUXUHJGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 453.97, ALogP 5.25, HBA 5, HBD 2, PSA 71.42, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc2c(c1)nc(C1=C(C)Nc3ccnn3C1c1ccc(Cl)c(Cl)c1)n2C
InChIKey: FCGLYXNJMRCXHG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.36, ALogP 5.48, HBA 6, HBD 2, PSA 76.77, QED 0.42
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1
InChIKey: CERBCWPHTRCSMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 490.39, ALogP 4.75, HBA 6, HBD 2, PSA 80.65, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)cc1
InChIKey: MZYGWRDFYWAPSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 449.56, ALogP 4.6, HBA 6, HBD 2, PSA 80.65, QED 0.53