lovingscience/chembl-v37-raw-activities huggingface dataset:
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 IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 2750 nM (pChEMBL 5.559999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of [3H]arachidonic acid release
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 443.38, ALogP 5.54, HBA 4, HBD 1, PSA 50.16, QED 0.56
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: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 601.63, ALogP 5.3, HBA 7, HBD 0, PSA 108.43, QED 0.24
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H]2CC[C@H](O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: IVZATIQZZIVIQL-IYARVYRRSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
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(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: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
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: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
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: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 627.66, ALogP 5.87, HBA 7, HBD 0, PSA 108.43, QED 0.2
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: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 630.67, ALogP 5.06, HBA 8, HBD 0, PSA 111.67, 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)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 in presence of human plasma
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
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: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 651.71, ALogP 6, HBA 8, HBD 0, PSA 117.66, QED 0.22
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: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 645.64, ALogP 4.39, HBA 9, HBD 0, PSA 135.25, QED 0.23
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: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
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: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 645.64, ALogP 4.39, HBA 9, HBD 0, PSA 135.25, QED 0.23
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 recombinant human NPC1L1 expressed in HEK cells 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 recombinant human NPC1L1 expressed in HEK cells by single tube filtration assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 567.57, ALogP 2.31, HBA 8, HBD 5, PSA 156.99, QED 0.24
Compound (SMILES): CCCOCCn1c(=O)c(NCCNCCO)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: CPYDGVQEYKJGKY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 442.52, ALogP 1.28, HBA 10, HBD 3, PSA 123.42, QED 0.34
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: Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by liquid scintillation spectrometry analysis
Measurement: IC50 = 102.45 nM (pChEMBL 6.989999771118164)
Descriptors: MW 318.46, ALogP 3, HBA 4, HBD 1, PSA 47.72, QED 0.93
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 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 364.51, ALogP 3.6, HBA 4, HBD 1, PSA 33.73, QED 0.8
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: Inverse agonist activity at human CB1 receptor assessed as forskolin-induced cAMP level by adenylyl cyclase activation flash plate assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
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)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: Inverse agonist activity at human CB1 receptor assessed as forskolin-induced cAMP level by adenylyl cyclase activation flash plate assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 514.98, ALogP 6.35, HBA 4, HBD 2, PSA 77.81, QED 0.37
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), Homo sapiens
UniProt: Q05940
Assay: Binding affinity to VMAT2
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 365.49, ALogP 3.76, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): COc1ccccc1-c1c2n(c(=O)n(CCCCN3CCC(c4c(C)[nH]c5ccccc45)CC3)c1=O)CCCC2
InChIKey: DBNZQUWIIIDATB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 540.71, ALogP 5.47, HBA 6, HBD 1, PSA 72.26, QED 0.3
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1
InChIKey: GFRJMFXDXSQXNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor expressed in HEK cells assessed as inhibition of serotonin-induced inositol phosphate accumulation
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 518.84, ALogP 5.62, HBA 5, HBD 2, PSA 71.42, QED 0.43
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)n(CCCCN4CCC(c5c(C)[nH]c6ccccc56)CC4)c2=O)CCCC3)cc1
InChIKey: CBDCVAMCHBVLOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 278.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 524.71, ALogP 5.77, HBA 5, HBD 1, PSA 63.03, QED 0.31
Compound (SMILES): COc1ccc(-c2c3n(c(=O)n(CCCCN4CCC(c5c(C)[nH]c6ccccc56)CC4)c2=O)CCCC3)cc1
InChIKey: CLLQOTWRFMQDGX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 540.71, ALogP 5.47, HBA 6, HBD 1, PSA 72.26, QED 0.3
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(CCCCn2c(=O)c(-c3ccccc3Cl)c3n(c2=O)CCCC3)CC1
InChIKey: WVKAZOCKRNYFGE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 545.13, ALogP 6.12, HBA 5, HBD 1, PSA 63.03, QED 0.29
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(CCCCn2c(=O)c(-c3ccc(F)cc3)c3n(c2=O)CCCC3)CC1
InChIKey: GLFGCJCRFFGZER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 113.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 528.67, ALogP 5.6, HBA 5, HBD 1, PSA 63.03, QED 0.32
Compound (SMILES): Cc1cn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: URGJWIFLBWJRMF-JGVFFNPUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta using 5' end radiolabeled 24nt DNA/48nt DNA as primer/template after 5 mins by PAGE analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 466.17, ALogP -0.13, HBA 10, HBD 5, PSA 223.91, QED 0.32
Compound (SMILES): CC1(c2ccccc2)CC([C@@H]2CCC[C@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)=NO1
InChIKey: WSSCBXUCVDQSDB-VJOPYQGCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK cells by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.47, ALogP 5.31, HBA 4, HBD 1, PSA 59.92, QED 0.65
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to human sigma-1 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: WIVGIKIKQHUFOD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Inhibition of human mGluR2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 3.84, HBA 6, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): CC(O)COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
InChIKey: ODLHGICHYURWBS-LKONHMLTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 1687 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1541.55
Compound (SMILES): O=c1[nH]c2cccc(N3C[C@H]4C[C@@H]3CN4CC3CCc4[nH]c5ccc(F)cc5c4C3)c2o1
InChIKey: JDKQOFWWKCLDDD-VNCLPFQGSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 432.5, ALogP 3.81, HBA 4, HBD 2, PSA 68.27, QED 0.52
Compound (SMILES): O=C1Cc2c(ccc3c2OC[C@H](CNCC2CCc4[nH]c5ccc(F)cc5c4C2)O3)N1
InChIKey: SDLSVMUKJMMARH-WUJWULDRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.47, ALogP 3.34, HBA 4, HBD 3, PSA 75.38, QED 0.6
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(CC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIKey: ZEIYGHCLSNJBKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 420.49, ALogP 3.67, HBA 4, HBD 2, PSA 68.27, QED 0.53
Compound (SMILES): O=C1Cc2c(ccc3c2OC[C@H](CNCCCC2CCc4c([nH]c5ccc(F)cc45)C2)O3)N1
InChIKey: OTCAUALNGZOKLN-LWKPJOBUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.53, ALogP 4.12, HBA 4, HBD 3, PSA 75.38, QED 0.5
Compound (SMILES): O=c1[nH]c2cccc(OCC3CCN(CC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIKey: WAFDZIYPGQIZQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.53, ALogP 4.64, HBA 4, HBD 2, PSA 74.26, QED 0.47
Compound (SMILES): O=C(N[C@@H](COP(=O)(O)O)Cc1cccc(F)c1)c1cc2ccccc2s1
InChIKey: DLTOZAQIUILLDJ-OAHLLOKOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 409.38, ALogP 3.49, HBA 4, HBD 3, PSA 95.86, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LDCLWBBQUVOXBH-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from adenosine A1 receptor of rat whole brain
Measurement: Ki = 0.777 nM (pChEMBL 9.109999656677246)
Descriptors: MW 321.34, ALogP -0.6, HBA 9, HBD 4, PSA 125.55, QED 0.59
Compound (SMILES): CCn1cnc2c(N)nc(NCCc3ccccc3)nc21
InChIKey: JHRBQRHWGYSLHP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor (unknown origin)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 282.35, ALogP 2.08, HBA 6, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): COc1ccc(CN2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: XVYISGJLURJDNX-HXUWFJFHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 485.58, ALogP 4.38, HBA 6, HBD 0, PSA 62.32, QED 0.46
Compound (SMILES): COc1ccc(C(CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: JOTYMLKDQAFRFK-MIJJZIGMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 688.87, ALogP 5.74, HBA 9, HBD 1, PSA 108.49, QED 0.14
Compound (SMILES): COc1ccc([C@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: JOTYMLKDQAFRFK-IRPSRAIASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 688.87, ALogP 5.74, HBA 9, HBD 1, PSA 108.49, QED 0.14
Compound (SMILES): COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: JOTYMLKDQAFRFK-VAVYLYDRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 688.87, ALogP 5.74, HBA 9, HBD 1, PSA 108.49, QED 0.14
Compound (SMILES): COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCNCC4)c3C2=O)cc1OC
InChIKey: UWBKABDDTOPLAQ-OAQYLSRUSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 584.72, ALogP 3.27, HBA 9, HBD 2, PSA 117.28, QED 0.26
Compound (SMILES): COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(C)CC4)c3C2=O)cc1OC
InChIKey: QVOADEILYCLCKY-JOCHJYFZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 598.75, ALogP 3.61, HBA 9, HBD 1, PSA 108.49, QED 0.26
Compound (SMILES): CCN1CCN(c2cccc3c2C(=O)N([C@H](CCCNS(=O)(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: ZCTNRDFMOMOCAX-HSZRJFAPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 612.77, ALogP 4, HBA 9, HBD 1, PSA 108.49, QED 0.24
Compound (SMILES): COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(C(C)C)CC4)c3C2=O)cc1OC
InChIKey: IFBYVMFECJDESG-XMMPIXPASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 626.8, ALogP 4.39, HBA 9, HBD 1, PSA 108.49, QED 0.23
Compound (SMILES): COc1ccc([C@@H](CCCNS(=O)(=O)c2cnoc2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: ROMKSVQSGOXCBT-FUFSCUOVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 687.82, ALogP 4.98, HBA 10, HBD 1, PSA 134.52, QED 0.15
Compound (SMILES): COc1ccc([C@@H](CCCNC(=O)c2cnoc2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: WCRLPADNCYTVRC-AYWVHJORSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 651.76, ALogP 5.43, HBA 9, HBD 1, PSA 117.45, QED 0.16
Compound (SMILES): COc1ccc([C@@H](CCCNS(=O)(=O)c2c(C)n[nH]c2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: DJKJQQZHJKJZBN-PDDLMNHVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 700.86, ALogP 5.02, HBA 9, HBD 2, PSA 137.17, QED 0.15
Compound (SMILES): COc1ccc([C@@H](CCCNC(=O)c2c(C)n[nH]c2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: CZWJHNWGEGYHNZ-PDDLMNHVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 664.81, ALogP 5.47, HBA 8, HBD 2, PSA 120.1, QED 0.15
Compound (SMILES): COc1ccc([C@@H](CCCNS(=O)(=O)c2cn(C)c(C)n2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: ZCRXAIKJRXENCZ-FYBSXPHGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 700.86, ALogP 4.72, HBA 10, HBD 1, PSA 126.31, QED 0.16
Compound (SMILES): CCN1CCN(c2cccc3c2C(=O)N([C@H](CCCNS(=O)(=O)c2cn(C)c(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: OIWZZNWVSQIFAZ-XMMPIXPASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 624.76, ALogP 2.98, HBA 10, HBD 1, PSA 126.31, QED 0.24
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: MWCLCGKVMLYVJI-RUZDIDTESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 598.79, ALogP 4.36, HBA 8, HBD 1, PSA 91.42, QED 0.31
Compound (SMILES): COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C(C)C)CC3)C2=O)cc1OC
InChIKey: OIYJVYFIYZCHNR-AREMUKBSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 612.82, ALogP 4.75, HBA 8, HBD 1, PSA 91.42, QED 0.3
Compound (SMILES): O=C(N[C@@H](COP(=O)(O)O)Cc1ccccc1)c1cc2ccccc2s1
InChIKey: SXNKHSLGMRZBAC-OAHLLOKOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of FITC-WFYpSPFLE from human Pin1 (45-163) catalytic domain by fluorescence polarization assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 391.39, ALogP 3.35, HBA 4, HBD 3, PSA 95.86, QED 0.54
Compound (SMILES): CCn1cnc2c(NCCc3ccccc3)ncnc21
InChIKey: LIFFPGJHSZVSCL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor (unknown origin)
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 267.34, ALogP 2.5, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCNC(=O)C1
InChIKey: ZPLVBVXJWLOCEE-RWIDKHAYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 487.59, ALogP 3.07, HBA 4, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCCC1
InChIKey: RJXIEHBFRZLGTH-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 472.62, ALogP 5.12, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCCCC1
InChIKey: QXNFPOMRKODYSK-IZZNHLLZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 482.58, ALogP 4.01, HBA 5, HBD 3, PSA 79.18, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCOCC1
InChIKey: HDMDKNWBBJEOCB-LOSJGSFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish mutant APP FAD isoform
Measurement: ED50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.59, ALogP 3.97, HBA 4, HBD 3, PSA 70.59, QED 0.54
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(c2ccn[nH]c2=O)CC1
InChIKey: FJPBDMFBVGVUFP-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins in presence of 50% human serum by scintillation proximity assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 527.49, ALogP 3.27, HBA 4, HBD 2, PSA 98.4, QED 0.6
Compound (SMILES): Clc1ccc2c(N/N=C/c3ccccc3Br)ccnc2c1
InChIKey: FEIPKKUNQNPRSR-KEBDBYFISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)O1
InChIKey: JBIBSZVZIAZPBO-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins in presence of 50% human serum by scintillation proximity assay
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 566.53, ALogP 4.86, HBA 4, HBD 2, PSA 90.98, QED 0.52
Compound (SMILES): Clc1ccc2c(N/N=C/c3cccc(Br)c3)ccnc2c1
InChIKey: JJTYWBMDLBXULI-KEBDBYFISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Clc1ccc2c(N/N=C/c3ccc(Br)cc3)ccnc2c1
InChIKey: AIFWTMNQUGHJCM-KEBDBYFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)O1
InChIKey: RCACDZUECGFLCL-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins in presence of 50% human serum by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 567.52, ALogP 4.26, HBA 5, HBD 2, PSA 103.87, QED 0.54
Compound (SMILES): Cc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)c(=O)[nH]n1
InChIKey: ZEMAGZGUDVMJNC-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins in presence of 50% human serum by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 541.52, ALogP 3.58, HBA 4, HBD 2, PSA 98.4, QED 0.58
Compound (SMILES): O=C1NC(=O)C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)N1
InChIKey: NKCVPKFVQNFFQV-IUODEOHRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins in presence of 50% human serum by scintillation proximity assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 517.46, ALogP 1.99, HBA 4, HBD 3, PSA 110.85, QED 0.42
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)N=C(c1ccccc1)NC2=O
InChIKey: MVAQCRCFWCLMTI-WIYYLYMNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins in presence of 50% human serum by scintillation proximity assay
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 577.55, ALogP 3.72, HBA 4, HBD 2, PSA 94.11, QED 0.54
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)CC(c1ccccc1)NC2=O
InChIKey: WUJIDDIKIOHUSX-YNDSPKASSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins in presence of 50% human serum by scintillation proximity assay
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 578.58, ALogP 4.65, HBA 3, HBD 2, PSA 81.75, QED 0.52
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)c2cccnc2N1
InChIKey: QQUAFLOYNUYKDZ-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins in presence of 50% human serum by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 565.54, ALogP 4.08, HBA 4, HBD 2, PSA 94.64, QED 0.55
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: DTPCIABSJKTYIF-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins in presence of 50% human serum by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 551.52, ALogP 3.69, HBA 4, HBD 2, PSA 94.64, QED 0.57
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)C(=O)N1
InChIKey: UQVRWPYEWCIZTB-CZUORRHYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins in presence of 50% human serum by scintillation proximity assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 516.47, ALogP 2.44, HBA 4, HBD 2, PSA 98.82, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1c1cn[nH]c1C2
InChIKey: KRMWCISIWFTDOJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.83, ALogP 2.9, HBA 3, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): N#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SKKNGTJHVDVDQB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 362.84, ALogP 2.65, HBA 4, HBD 1, PSA 89.85, QED 0.89
Compound (SMILES): Cc1ccccc1C(C)OC1=NCCN1
InChIKey: NGYGSYPEYBVPQK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 204.27, ALogP 2.03, HBA 3, HBD 1, PSA 33.62, QED 0.8
Compound (SMILES): O=C(O)c1ccc(-c2ccn(C(F)F)c(=O)c2)cc1O
InChIKey: DBUKLJHVMCKPSH-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibition of potato 5-LOX after 5 mins by enzyme immuno assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 281.21, ALogP 2.31, HBA 4, HBD 2, PSA 79.53, QED 0.9
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4nc(N)ccc34)cc(F)c2Cl)c1
InChIKey: JDKMJELQOXOOJD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 444.25, ALogP 5.23, HBA 6, HBD 2, PSA 109.84, QED 0.44
Compound (SMILES): O=C(O)c1cc(-c2ccn(C(F)F)c(=O)c2)ccc1O
InChIKey: KILQIWKOCXSELP-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibition of potato 5-LOX after 5 mins by enzyme immuno assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 281.21, ALogP 2.31, HBA 4, HBD 2, PSA 79.53, QED 0.9
Compound (SMILES): C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc3c(c1)OCO3)O2
InChIKey: DMMQXURQRMNSBM-NSWCWGQASA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by Lineweaver-Burk plot/Dixon plot analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 324.38, ALogP 4.69, HBA 4, HBD 0, PSA 36.92, QED 0.82
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(O)c2)c(OC)c1
InChIKey: WMOWJHFPSNZXSK-GQCTYLIASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(-c2ccn(C(F)F)c(=O)c2)cc1C(=O)O
InChIKey: QWGFBJWNBZWBPO-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibition of potato 5-LOX after 5 mins by enzyme immuno assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 386.33, ALogP 1.43, HBA 6, HBD 2, PSA 122.54, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: KXJRYNOBBVODML-IZZDOVSWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 assessed as fluorescence of resorufin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.26, ALogP 4.6, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CC(=O)NS(=O)(=O)c1cc(-c2ccn(C(F)F)c(=O)c2)ccc1C(=O)O
InChIKey: DIRIVBQYONNWEG-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibition of potato 5-LOX after 5 mins by enzyme immuno assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.33, ALogP 1.43, HBA 6, HBD 2, PSA 122.54, QED 0.8
Compound (SMILES): O=S1(=O)N=C(NC2CCC2)Nc2cc(Cl)ccc21
InChIKey: AETOKTHGOLBNQY-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activation of human recombinant SUR1/Kir6.2 channel expressed in HEK293 cells assessed as increase in ionic current by whole cell patch clamp assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 285.76, ALogP 1.95, HBA 4, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cccc(C)c2n1
InChIKey: SOZJMQJCCKPSJW-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 415.47, ALogP 4.98, HBA 5, HBD 3, PSA 78.94, QED 0.41
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(C)CC3)nc2c1
InChIKey: JKXMHWLJTNPRNY-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 484.58, ALogP 4.69, HBA 6, HBD 2, PSA 73.39, QED 0.41
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2c(C)cccc2n1
InChIKey: GSIFXTHXPURSBY-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 431.93, ALogP 5.5, HBA 5, HBD 3, PSA 78.94, QED 0.38
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2c(C)cccc2n1
InChIKey: LLKZNBPLCIOFFO-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 432.92, ALogP 4.89, HBA 6, HBD 3, PSA 91.83, QED 0.38
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2n1
InChIKey: WWBNWNFPDKAYDJ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 401.45, ALogP 4.68, HBA 5, HBD 3, PSA 78.94, QED 0.44
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2ccccc2n1
InChIKey: PIROHBFQHMKAPE-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 418.89, ALogP 4.58, HBA 6, HBD 3, PSA 91.83, QED 0.4