lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](CO)C3CC3)c2=O)cc1C
InChIKey: GZIKMAKNDUHZMB-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 364.83, ALogP 2.6, HBA 7, HBD 2, PSA 89.27, QED 0.82
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(C)=O)C3CC3)c2=O)cc1C
InChIKey: WBVQXTRVDUGNPL-OAHLLOKOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 406.87, ALogP 3.17, HBA 8, HBD 1, PSA 95.34, QED 0.71
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)c3ccccc3)C3CC3)c2=O)cc1C
InChIKey: UHMSJZHTWOUBSE-LJQANCHMSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 468.94, ALogP 4.47, HBA 8, HBD 1, PSA 95.34, QED 0.49
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)c3ccccn3)C3CC3)c2=O)cc1C
InChIKey: SFSRYGQZPDNWCU-GOSISDBHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 469.93, ALogP 3.86, HBA 9, HBD 1, PSA 108.23, QED 0.5
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)c3cccnc3)C3CC3)c2=O)cc1C
InChIKey: YLGGVCYPZRLWCB-GOSISDBHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 469.93, ALogP 3.86, HBA 9, HBD 1, PSA 108.23, QED 0.5
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)c3ccncc3)C3CC3)c2=O)cc1C
InChIKey: YDXRCRBTRSZPFK-GOSISDBHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 469.93, ALogP 3.86, HBA 9, HBD 1, PSA 108.23, QED 0.5
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)Nc3ccccc3)C3CC3)c2=O)cc1C
InChIKey: ITOHBPJWIRVDFO-LJQANCHMSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 483.96, ALogP 4.86, HBA 8, HBD 2, PSA 107.37, QED 0.47
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)Nc3ccccc3Cl)C3CC3)c2=O)cc1C
InChIKey: NQNGGJNIDKGZDD-LJQANCHMSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 518.4, ALogP 5.51, HBA 8, HBD 2, PSA 107.37, QED 0.4
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)Nc3ccc(Cl)cc3)C3CC3)c2=O)cc1C
InChIKey: HQZVVSAZWLJVJG-LJQANCHMSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 518.4, ALogP 5.51, HBA 8, HBD 2, PSA 107.37, QED 0.4
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)Nc3ccc(Cl)cc3Cl)C3CC3)c2=O)cc1C
InChIKey: GOOYDVUULCKATJ-LJQANCHMSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 552.85, ALogP 6.17, HBA 8, HBD 2, PSA 107.37, QED 0.34
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)Nc3cc(Cl)cc(Cl)c3)C3CC3)c2=O)cc1C
InChIKey: LPOOWNOZXMWBEY-LJQANCHMSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 552.85, ALogP 6.17, HBA 8, HBD 2, PSA 107.37, QED 0.34
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)Nc3cccc(C#N)c3)C3CC3)c2=O)cc1C
InChIKey: WRLOWYBHAZDUKA-HXUWFJFHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 508.97, ALogP 4.73, HBA 9, HBD 2, PSA 131.16, QED 0.45
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)Nc3cccnc3)C3CC3)c2=O)cc1C
InChIKey: NQEBKHGKHQKYLO-GOSISDBHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 484.94, ALogP 4.26, HBA 9, HBD 2, PSA 120.26, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)OC[C@H](C2CC2)n2cc(Cl)nc(Nc3cc(C)c(OC)nc3C)c2=O)c(C)n1
InChIKey: CWJXZPJHYATFGA-LJQANCHMSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 529, ALogP 4.57, HBA 10, HBD 2, PSA 129.49, QED 0.41
Compound (SMILES): CCNC(=O)OC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)nc2C)c1=O
InChIKey: WXMUYRCRZADOCD-OAHLLOKOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.91, ALogP 3.36, HBA 8, HBD 2, PSA 107.37, QED 0.65
Compound (SMILES): CCCNC(=O)OC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)nc2C)c1=O
InChIKey: MMQFZHULFZKLSM-MRXNPFEDSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.94, ALogP 3.75, HBA 8, HBD 2, PSA 107.37, QED 0.6
Compound (SMILES): CCCCNC(=O)OC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)nc2C)c1=O
InChIKey: BZUBKCHQYVYZIZ-QGZVFWFLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 463.97, ALogP 4.14, HBA 8, HBD 2, PSA 107.37, QED 0.51
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COc3ccccn3)C3CC3)c2=O)cc1C
InChIKey: ZGUNQCSHYSFNJO-QGZVFWFLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 441.92, ALogP 4.09, HBA 8, HBD 1, PSA 91.16, QED 0.56
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COc3cc(Br)ccn3)C3CC3)c2=O)cc1C
InChIKey: PDCUCRPTBJHFDJ-QGZVFWFLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 520.82, ALogP 4.85, HBA 8, HBD 1, PSA 91.16, QED 0.45
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COc3ccc(C(F)(F)F)cn3)C3CC3)c2=O)cc1C
InChIKey: AHGQHBVPJHGUHP-QGZVFWFLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 509.92, ALogP 5.1, HBA 8, HBD 1, PSA 91.16, QED 0.45
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COc3cc(C#N)ccn3)C3CC3)c2=O)cc1C
InChIKey: PLBUBFRSQTYXBK-GOSISDBHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 466.93, ALogP 3.96, HBA 9, HBD 1, PSA 114.95, QED 0.53
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COc3ccc(C#N)cn3)C3CC3)c2=O)cc1C
InChIKey: BITICEVAOACCIQ-GOSISDBHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 466.93, ALogP 3.96, HBA 9, HBD 1, PSA 114.95, QED 0.53
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](COc3cccnc3)C3CC3)c2=O)cc1C
InChIKey: RWVKMHHBVLHESP-GOSISDBHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 441.92, ALogP 4.09, HBA 8, HBD 1, PSA 91.16, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc(Cl)cn([C@H](COC(=O)Nc3ccccc3)C3CC3)c2=O)c(C)nc1OC(F)F
InChIKey: IBPPNXGXHLSEAN-GOSISDBHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 519.94, ALogP 5.45, HBA 8, HBD 2, PSA 107.37, QED 0.39
Compound (SMILES): Cc1cc(Nc2nc(Cl)cn([C@H](COC(=O)Nc3cccnc3)C3CC3)c2=O)c(C)nc1OC(F)F
InChIKey: NKRFCZFKFHCUGX-QGZVFWFLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 520.92, ALogP 4.85, HBA 9, HBD 2, PSA 120.26, QED 0.41
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)[C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: XLNNIDPLVLWFQZ-RRCLRXROSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17betaHSD3 (unknown origin) transfected in human LNCAP cells assessed as conversion of [14C]-4-androstene-3,17-dione into [14C]-testosterone after 3 hrs
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 649.94, ALogP 6.33, HBA 6, HBD 1, PSA 81.16, QED 0.41
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(CCC(=O)NCCO)c(CC)c3)no2)cnc1N(C)C(C)C
InChIKey: MWZONTJTCSEPGI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 479.63, ALogP 4.12, HBA 7, HBD 2, PSA 104.38, QED 0.43
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)nc(C(CC)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: WIAYBOGKYOFFEX-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 512.61, ALogP 3.43, HBA 9, HBD 3, PSA 139.83, QED 0.31
Compound (SMILES): CCc1cc(-c2noc(-c3cc(CC(C)C)nc(OC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: GZPOHEFIDDZOCD-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 498.58, ALogP 2.72, HBA 9, HBD 3, PSA 139.83, QED 0.34
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)nc(C4CCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: GLPWDYJSVKWVAJ-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 496.56, ALogP 2.79, HBA 9, HBD 3, PSA 139.83, QED 0.37
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: NNMWYVILJDPOIT-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 510.59, ALogP 3.18, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: MLXDENNTIVBDOY-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 524.62, ALogP 3.57, HBA 9, HBD 3, PSA 139.83, QED 0.34
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)nc(-c4ccccc4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: PEONWNSYYVEVSO-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 518.57, ALogP 3.19, HBA 9, HBD 3, PSA 139.83, QED 0.27
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(OC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: MUPCCRIUPDCKJW-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 484.55, ALogP 2.61, HBA 9, HBD 3, PSA 139.83, QED 0.37
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(OC4CCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: AEWAZTNRDIPNJI-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 496.56, ALogP 2.76, HBA 9, HBD 3, PSA 139.83, QED 0.37
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(OC4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: AWSQXFXRSMMJTH-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 510.59, ALogP 3.15, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(OC2CCC2)n1
InChIKey: KFHYAYZGRHBWCJ-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 510.59, ALogP 3.01, HBA 9, HBD 3, PSA 139.83, QED 0.34
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(OC2CCCC2)n1
InChIKey: SIGNNWGITUIOID-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 524.62, ALogP 3.4, HBA 9, HBD 3, PSA 139.83, QED 0.33
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)cc(C(CC)CC)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: JFSZRSGALUVQMK-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 512.61, ALogP 3.43, HBA 9, HBD 3, PSA 139.83, QED 0.31
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)cc(CC(C)C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: AFNUABBHQNAIDY-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498.58, ALogP 2.72, HBA 9, HBD 3, PSA 139.83, QED 0.34
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)cc(C4CCCC4)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: ICPLDIUWZCZQHV-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 510.59, ALogP 3.18, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C(CC)CC)cc(OC)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: AIXCEJHOVYYGTB-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 512.61, ALogP 3.43, HBA 9, HBD 3, PSA 139.83, QED 0.31
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C4CCCC4)cc(OC)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: DEFGRJMSJPIXJJ-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 510.59, ALogP 3.18, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)cc(OC4CCCC4)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: CCLALCWKLNDYSK-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 510.59, ALogP 3.15, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC4CCCC4)cc(C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: KIINVPVKNBRXBK-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 510.59, ALogP 3.15, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)c(C4CCCC4)cn3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: GIEVGCMVIDYUEW-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 510.59, ALogP 3.18, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(C4CCCC4)c(OC)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: RFVVNRDYQJSCDT-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 510.59, ALogP 3.18, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](N)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)O
InChIKey: LIGYWCYZDSFZDE-VGWMRTNUSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of (bt)-VEGF165 binding to purified recombinant rat NRP1/Fc chimera measured after overnight incubation by ELISA method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 510.6, ALogP -2.3, HBA 7, HBD 8, PSA 232.83, QED 0.1
Compound (SMILES): CCS(=O)(=O)Oc1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: OANARLBVDCTXGB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 1629 nM (pChEMBL 5.789999961853027)
Descriptors: MW 311.4, ALogP 2.93, HBA 4, HBD 1, PSA 72.47, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCC3)cc2)cc1
InChIKey: IPQFASYJHPSAIH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 8137 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.45, ALogP 3.89, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: CBWMDBQKCUXSRN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG-3 cells assessed as [14C]-Estrone formation using [3H]E1S as substrate
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 298.36, ALogP 1.79, HBA 4, HBD 2, PSA 98.49, QED 0.88
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccccc1N1CCCCCC1
InChIKey: FQMHFMODYXYION-FQEVSTJZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.54, ALogP 2.27, HBA 4, HBD 4, PSA 134.04, QED 0.39
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccccc1N1CCCCC1
InChIKey: KQMUFNSTXVNAMH-IBGZPJMESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.52, ALogP 1.88, HBA 4, HBD 4, PSA 134.04, QED 0.39
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccccc1N1CCCC1
InChIKey: DWFWDBBTKGFMOZ-SFHVURJKSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 409.49, ALogP 1.49, HBA 4, HBD 4, PSA 134.04, QED 0.4
Compound (SMILES): CCN(CC)c1ccccc1CN/C(N)=N/C(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIKey: PJCCEPSGLCTLKS-SFHVURJKSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 411.51, ALogP 1.73, HBA 4, HBD 4, PSA 134.04, QED 0.36
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccccc1N1CCC1
InChIKey: XJMMLLQMIVFZFG-KRWDZBQOSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.46, ALogP 1.1, HBA 4, HBD 4, PSA 134.04, QED 0.41
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccccc1N1CC2CCC1C2
InChIKey: WRRZIFFXWHBMLK-GQOXECLESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.53, ALogP 1.87, HBA 4, HBD 4, PSA 134.04, QED 0.39
Compound (SMILES): CC1CCCCN1c1ccccc1CN/C(N)=N/C(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIKey: IKEIRATTZXTIKJ-FZCLLLDFSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.54, ALogP 2.26, HBA 4, HBD 4, PSA 134.04, QED 0.39
Compound (SMILES): CC1CCCN(c2ccccc2CN/C(N)=N/C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)C1
InChIKey: KNCSKDAOWPOUFL-FZCLLLDFSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.54, ALogP 2.12, HBA 4, HBD 4, PSA 134.04, QED 0.38
Compound (SMILES): CC1CC(C)CN(c2ccccc2CN/C(N)=N/C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)C1
InChIKey: KHBXAOMQJPOSSQ-BPZDKFOGSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.57, ALogP 2.37, HBA 4, HBD 4, PSA 134.04, QED 0.37
Compound (SMILES): COC1CCN(c2ccccc2CN/C(N)=N/C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)CC1
InChIKey: XWWQMLUZPALJIK-FQEVSTJZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 453.54, ALogP 1.5, HBA 5, HBD 4, PSA 143.27, QED 0.35
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccccc1N1CCC(Cc2ccccc2)CC1
InChIKey: PPAWYWHWDDQEAJ-SANMLTNESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 513.64, ALogP 3.34, HBA 4, HBD 4, PSA 134.04, QED 0.25
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccccc1N1CC2CC2C1
InChIKey: CLYNFQQBJWNDOR-ACBHZAAOSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 421.5, ALogP 1.34, HBA 4, HBD 4, PSA 134.04, QED 0.39
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccccc1N1CCC(c2ccccc2)CC1
InChIKey: JOKJQMOZMPCLMR-VWLOTQADSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 499.62, ALogP 3.27, HBA 4, HBD 4, PSA 134.04, QED 0.28
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccccc1N1CCSCC1
InChIKey: MKFKLRHOJOBVHD-SFHVURJKSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 441.56, ALogP 1.44, HBA 5, HBD 4, PSA 134.04, QED 0.37
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccccc1N1CCC(O)CC1
InChIKey: URVTWMNIUZYPBM-IBGZPJMESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 439.52, ALogP 0.85, HBA 5, HBD 5, PSA 154.27, QED 0.31
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccccc1N1CCOCC1
InChIKey: LRSQIJAOTMUUJF-SFHVURJKSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 425.49, ALogP 0.72, HBA 5, HBD 4, PSA 143.27, QED 0.38
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1cc(-c2nccs2)ccc1N1CCCCC1
InChIKey: MGSDXKPTVNLQBE-NRFANRHFSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 506.63, ALogP 3, HBA 6, HBD 4, PSA 146.93, QED 0.27
Compound (SMILES): NC(N)=NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIKey: JZMYLWSSPDELRU-QMMMGPOBSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.26, ALogP -0.95, HBA 3, HBD 4, PSA 144.79, QED 0.4
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccccc1
InChIKey: HLJMUIIBMDBQTG-HNNXBMFYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 11036 nM (pChEMBL 4.960000038146973)
Descriptors: MW 340.38, ALogP 0.89, HBA 3, HBD 4, PSA 130.8, QED 0.46
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccccc1-c1ccccc1
InChIKey: KWQGUZFKTOSKCE-NRFANRHFSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 416.48, ALogP 2.55, HBA 3, HBD 4, PSA 130.8, QED 0.35
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1cccc(-c2ccccc2)c1
InChIKey: YTPMOBIDLHWCBR-NRFANRHFSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 416.48, ALogP 2.55, HBA 3, HBD 4, PSA 130.8, QED 0.35
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccc(-c2ccccc2)cc1
InChIKey: BREYFQXPFIYGIV-NRFANRHFSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 416.48, ALogP 2.55, HBA 3, HBD 4, PSA 130.8, QED 0.35
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCCc1ccccc1-c1ccccc1
InChIKey: DXVLMCSSBNYLSV-QFIPXVFZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 430.51, ALogP 2.6, HBA 3, HBD 4, PSA 130.8, QED 0.32
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCCCc1ccccc1-c1ccccc1
InChIKey: MVOYPHRGHGAGSW-QHCPKHFHSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 444.54, ALogP 2.99, HBA 3, HBD 4, PSA 130.8, QED 0.23
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)Nc1ccccc1-c1ccccc1
InChIKey: HPLXZYSUNNHEJB-IBGZPJMESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 402.45, ALogP 2.88, HBA 3, HBD 4, PSA 130.8, QED 0.37
Compound (SMILES): CN(Cc1ccccc1-c1ccccc1)/C(N)=N/C(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIKey: GMRMAMKZHNROQS-QFIPXVFZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 430.51, ALogP 2.89, HBA 3, HBD 3, PSA 122.01, QED 0.39
Compound (SMILES): CN/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccccc1-c1ccccc1
InChIKey: JBGGCSBPSZINMR-QFIPXVFZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 2014 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.51, ALogP 2.81, HBA 3, HBD 4, PSA 116.81, QED 0.34
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccccc1-n1nccn1
InChIKey: BFURWABQACQVRD-INIZCTEOSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 407.43, ALogP 0.47, HBA 6, HBD 4, PSA 161.51, QED 0.32
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccccc1-n1cccn1
InChIKey: RYYIRPSXFCECFU-KRWDZBQOSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.45, ALogP 1.07, HBA 5, HBD 4, PSA 148.62, QED 0.34
Compound (SMILES): Cc1ccn(-c2ccccc2CN/C(N)=N/C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: MZSWFVRFZPUTPK-SFHVURJKSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 420.47, ALogP 1.38, HBA 5, HBD 4, PSA 148.62, QED 0.33
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccccc1-n1cncn1
InChIKey: DXFQQONNAJIJRE-INIZCTEOSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 1844 nM (pChEMBL 5.730000019073486)
Descriptors: MW 407.43, ALogP 0.47, HBA 6, HBD 4, PSA 161.51, QED 0.32
Compound (SMILES): Cc1cn(-c2ccccc2CN/C(N)=N/C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)cn1
InChIKey: KFBMTEGFFFSWBS-SFHVURJKSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 5107 nM (pChEMBL 5.289999961853027)
Descriptors: MW 420.47, ALogP 1.38, HBA 5, HBD 4, PSA 148.62, QED 0.33
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1c(N2CCCCC2)cccc1C(F)(F)F
InChIKey: GIRXMXSRRLUZHK-IBGZPJMESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 491.51, ALogP 2.89, HBA 4, HBD 4, PSA 134.04, QED 0.35
Compound (SMILES): Cc1cccc(N2CCCCC2)c1CN/C(N)=N/C(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIKey: LRHBSDSLQKVIES-FQEVSTJZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 437.54, ALogP 2.18, HBA 4, HBD 4, PSA 134.04, QED 0.39
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1cc(-c2ccccc2)ccc1N1CCCCC1
InChIKey: PJLPZLKAPWLCAH-VWLOTQADSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.62, ALogP 3.54, HBA 4, HBD 4, PSA 134.04, QED 0.28
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1cc(Cl)ccc1N1CCCCC1
InChIKey: DTYVLCGPSMKXJD-IBGZPJMESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 457.96, ALogP 2.53, HBA 4, HBD 4, PSA 134.04, QED 0.37
Compound (SMILES): COc1cccc(N2CCCCC2)c1CN/C(N)=N/C(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIKey: RICOSGCERIJTAV-IBGZPJMESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 453.54, ALogP 1.88, HBA 5, HBD 4, PSA 143.27, QED 0.35
Compound (SMILES): COc1ccc(N2CCCCC2)c(CN/C(N)=N/C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c1
InChIKey: AIRZMZAJICAQQP-FQEVSTJZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 453.54, ALogP 1.88, HBA 5, HBD 4, PSA 143.27, QED 0.35
Compound (SMILES): Cc1ccc(N2CCCCC2)c(CN/C(N)=N/C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c1
InChIKey: OEUXNMYCXOTKEJ-FQEVSTJZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.54, ALogP 2.18, HBA 4, HBD 4, PSA 134.04, QED 0.39
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1c(Cl)cccc1N1CCCCC1
InChIKey: PDMDGGXPZQASFR-IBGZPJMESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 457.96, ALogP 2.53, HBA 4, HBD 4, PSA 134.04, QED 0.37
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1c(-c2ccccc2)cccc1N1CCCCC1
InChIKey: PXHKXMNXBRJWEX-VWLOTQADSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 499.62, ALogP 3.54, HBA 4, HBD 4, PSA 134.04, QED 0.28
Compound (SMILES): COc1cccc(CN/C(N)=N/C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c1N1CCCCC1
InChIKey: SLPPYJQJFIENGT-IBGZPJMESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 453.54, ALogP 1.88, HBA 5, HBD 4, PSA 143.27, QED 0.35
Compound (SMILES): Cc1cccc(CN/C(N)=N/C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c1N1CCCCC1
InChIKey: UAYNGSGIFLRVRR-FQEVSTJZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 437.54, ALogP 2.18, HBA 4, HBD 4, PSA 134.04, QED 0.39
Compound (SMILES): COc1ccc(CN/C(N)=N/C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c(N2CCCCC2)c1
InChIKey: GGRDKTARURFFGN-FQEVSTJZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.54, ALogP 1.88, HBA 5, HBD 4, PSA 143.27, QED 0.35
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1cccc(Cl)c1N1CCCCC1
InChIKey: NLXMUEHMZUMRNO-IBGZPJMESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 457.96, ALogP 2.53, HBA 4, HBD 4, PSA 134.04, QED 0.37
Compound (SMILES): Cc1ccc(CN/C(N)=N/C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c(N2CCCCC2)c1
InChIKey: VCYIRXKAYSWWPF-FQEVSTJZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.54, ALogP 2.18, HBA 4, HBD 4, PSA 134.04, QED 0.39
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1ccc(Cl)cc1N1CCCCC1
InChIKey: HLQVTHMKHLAPQN-IBGZPJMESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 457.96, ALogP 2.53, HBA 4, HBD 4, PSA 134.04, QED 0.37
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1c(Oc2ccc(C(F)(F)F)cc2)cccc1N1CCCCC1
InChIKey: LWIXKTAFNPJBQP-DEOSSOPVSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 583.61, ALogP 4.69, HBA 5, HBD 4, PSA 143.27, QED 0.21
Compound (SMILES): COc1cccc(Oc2cccc(N3CCCCC3)c2CN/C(N)=N/C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c1
InChIKey: UDMPHIGEFLMAIW-VWLOTQADSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 545.64, ALogP 3.68, HBA 6, HBD 4, PSA 152.5, QED 0.22
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1c(Oc2cccc(Cl)c2)cccc1N1CCCCC1
InChIKey: IMPBUMHKORYABH-DEOSSOPVSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 550.06, ALogP 4.32, HBA 5, HBD 4, PSA 143.27, QED 0.23
Compound (SMILES): Cc1cccc(Oc2cccc(N3CCCCC3)c2CN/C(N)=N/C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c1
InChIKey: JSJUJFCBEAGRDY-VWLOTQADSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.64, ALogP 3.98, HBA 5, HBD 4, PSA 143.27, QED 0.24
Compound (SMILES): COc1ccccc1Oc1cccc(N2CCCCC2)c1CN/C(N)=N/C(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIKey: BGTYSTJDLLMUKE-QHCPKHFHSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 545.64, ALogP 3.68, HBA 6, HBD 4, PSA 152.5, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(CCOc2ccccc2-c2cnc[nH]2)cc1
InChIKey: JRALHQCALLNNPO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as L-kynurenine release preincubated for 5 mins followed by addition of L-tryptophan for 15 mins by spectrophotometer
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 398.47, ALogP 5.34, HBA 3, HBD 3, PSA 79.04, QED 0.39
Compound (SMILES): COc1cc(-c2[nH]cnc2-c2ccccc2)ccc1O
InChIKey: AUDLATQLUZRNPW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 266.3, ALogP 3.46, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): Oc1ccc(-c2[nH]cnc2-c2ccccc2)cc1O
InChIKey: GHBUAFKIUWAVNT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 252.27, ALogP 3.15, HBA 3, HBD 3, PSA 69.14, QED 0.61
Compound (SMILES): Brc1cccc(-c2[nH]cnc2-c2ccccc2)c1
InChIKey: WOFAMEMCQFVAGN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 299.17, ALogP 4.51, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): Clc1cccc(-c2[nH]cnc2-c2ccccc2)c1
InChIKey: DVVDQAHROXHPPQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 254.72, ALogP 4.4, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(-c2[nH]cnc2-c2ccccc2F)cc1
InChIKey: GVDGCMGUOGGGBE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 295.32, ALogP 3.84, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COc1ccc(-c2[nH]cnc2-c2ccccc2F)cc1O
InChIKey: HJEMDIMQLYOISK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 284.29, ALogP 3.6, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): Oc1ccc(-c2[nH]cnc2-c2ccccc2F)cc1
InChIKey: USQHUPVMNDVXBL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.26, ALogP 3.59, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): COc1ccc(-c2[nH]cnc2-c2ccccc2Cl)cc1
InChIKey: FDPUNQPIAJKWCO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.75, ALogP 4.41, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): Clc1ccccc1-c1nc[nH]c1Cc1ccccc1
InChIKey: XCZFQJPUQCMOMP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.75, ALogP 4.32, HBA 1, HBD 1, PSA 28.68, QED 0.75