lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LYBMCJPGVRWSJK-ZRKZCGFPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 448.41, ALogP 3.65, HBA 4, HBD 1, PSA 64.15, QED 0.56
Compound (SMILES): Cn1cnc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2C(F)(F)F
InChIKey: OXAWPPBELKHOLO-YQDUUYOCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 420.36, ALogP 2.79, HBA 4, HBD 1, PSA 64.15, QED 0.61
Compound (SMILES): CC1c2nc(C(C)(C)C)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: WQRYRLFGYZCEOY-TYZXPVIJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 422.5, ALogP 3.54, HBA 4, HBD 1, PSA 64.15, QED 0.77
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2Cc1ccccc1
InChIKey: WPHMUXWMCFNMCS-UJONTBEJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 510.48, ALogP 4.48, HBA 4, HBD 1, PSA 64.15, QED 0.39
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2Cc1ccc(F)cc1
InChIKey: SHXFVDFLOALCAW-UJONTBEJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 528.47, ALogP 4.62, HBA 4, HBD 1, PSA 64.15, QED 0.38
Compound (SMILES): O=C(O)COn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21
InChIKey: OUDJMDZZHKVBNB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.27, ALogP 2.12, HBA 6, HBD 1, PSA 107.49, QED 0.57
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 14915.6 nM (pChEMBL 4.829999923706055)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)OCc4ccccc4)cc32)cc1
InChIKey: HUIOFJWDYGEHTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.03, ALogP 6.84, HBA 5, HBD 0, PSA 65.37, QED 0.23
Compound (SMILES): CC(C(=O)OCc1ccccc1)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: VHXQZGKRDQETRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 640, ALogP 8.57, HBA 5, HBD 0, PSA 65.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HEIVHANJDJIHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 499.43, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SYJWNCMMYIFLIG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 611.64, ALogP 8, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CBMGDIGTWVHVOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 555.54, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): C#CCCC[C@@H]1CC[C@@H](CC)[C@@H]2CCCCN12
InChIKey: SEQIAVIADXOFPB-OAGGEKHMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of alpha4beta2 nAchR expressed in Xenopus laevis oocytes assessed as acetylcholine-induced current by voltage-clamp method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 233.4, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): C=CCCC[C@@H]1CC[C@@H](CC)[C@@H]2CCCCN12
InChIKey: FQWJPZCVYRLSLI-OAGGEKHMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of alpha4beta2 nAchR expressed in Xenopus laevis oocytes assessed as acetylcholine-induced current by voltage-clamp method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 235.41, ALogP 4.39, HBA 1, HBD 0, PSA 3.24, QED 0.5
Compound (SMILES): CCCCCC[C@@H]1CC[C@@H](CC)[C@@H]2CCCCN12
InChIKey: VFIPGNHNWXJXFF-ZACQAIPSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of alpha4beta2 nAchR expressed in Xenopus laevis oocytes assessed as acetylcholine-induced current by voltage-clamp method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.46, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)OCc4ccccc4)cc32)cc1
InChIKey: HUIOFJWDYGEHTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.03, ALogP 6.84, HBA 5, HBD 0, PSA 65.37, QED 0.23
Compound (SMILES): CC(C(=O)OCc1ccccc1)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: VHXQZGKRDQETRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 640, ALogP 8.57, HBA 5, HBD 0, PSA 65.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HEIVHANJDJIHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 499.43, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SYJWNCMMYIFLIG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 611.64, ALogP 8, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CBMGDIGTWVHVOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-42 formation LPECL assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 555.54, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): CC(C(=O)OCc1ccccc1)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: VHXQZGKRDQETRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 640, ALogP 8.57, HBA 5, HBD 0, PSA 65.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HEIVHANJDJIHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 499.43, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SYJWNCMMYIFLIG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 611.64, ALogP 8, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CBMGDIGTWVHVOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 555.54, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): CN1CCC(COc2nc(C#N)nc(NCC3CCC4(CC3)CC4)c2C(=O)NCc2ccccc2)CC1
InChIKey: XTPIIWUGBRXLHG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 502.66, ALogP 4.38, HBA 7, HBD 2, PSA 103.17, QED 0.52
Compound (SMILES): CN1CCC(CCOc2nc(C#N)nc(NCC3CCC4(CC3)CC4)c2C(=O)NCc2ccccc2)CC1
InChIKey: UNMHWESVNUCPCW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 516.69, ALogP 4.77, HBA 7, HBD 2, PSA 103.17, QED 0.47
Compound (SMILES): CN1CCC(CCOc2nc(C#N)nc(NCC3CCC4(CC3)CC4)c2C(=O)NCCc2ccccc2)CC1
InChIKey: UODBUBXEJMKFBY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 530.72, ALogP 4.81, HBA 7, HBD 2, PSA 103.17, QED 0.43
Compound (SMILES): O=C(O)c1cn(CCCCO)c2ccc(Cc3ccc(Cl)cc3Cl)cc2c1=O
InChIKey: GNKSISMYHDFYGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.29, ALogP 4.37, HBA 4, HBD 2, PSA 79.53, QED 0.56
Compound (SMILES): CN(C)CCn1cc(C(=O)O)c(=O)c2cc(Cc3ccc(Cl)cc3Cl)ccc21
InChIKey: PZOSZAYCEQQGNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 419.31, ALogP 4.16, HBA 4, HBD 1, PSA 62.54, QED 0.65
Compound (SMILES): COCCn1cc(C(=O)O)c(=O)c2cc(Cc3ccc(Cl)cc3Cl)ccc21
InChIKey: OUAOSWSHPRTXSJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 406.27, ALogP 4.24, HBA 4, HBD 1, PSA 68.53, QED 0.66
Compound (SMILES): O=C(c1ccc2c(c1)c(=O)c(C(=O)O)cn2CCO)c1ccc(Cl)cc1Cl
InChIKey: QTRXAOFKOCDEMD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 406.22, ALogP 3.23, HBA 5, HBD 2, PSA 96.6, QED 0.63
Compound (SMILES): O=C(c1ccc2c(c1)c(=O)c(C(=O)O)cn2CCCO)c1ccc(Cl)cc1Cl
InChIKey: YJAOBOAZEGBKSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 = 73900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 420.25, ALogP 3.62, HBA 5, HBD 2, PSA 96.6, QED 0.59
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(Cl)c(Cl)cc2c1=O
InChIKey: OZYHJYRSCKCZKX-WSVATBPTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by high throughput electrochemiluminescent assay in presence of magnesium
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 436.22, ALogP 4.2, HBA 5, HBD 2, PSA 96.6, QED 0.36
Compound (SMILES): COCC(COC)Nc1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: XOPNJTADGPQJEJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.47, ALogP 2.8, HBA 8, HBD 1, PSA 82.8, QED 0.64
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)nc1OC(C)C
InChIKey: XSINLWGOBPKARD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.55, ALogP 5.49, HBA 5, HBD 0, PSA 47.48, QED 0.57
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)nc1OCCO
InChIKey: MRBZFQJIPOUVHM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 387.52, ALogP 4.07, HBA 6, HBD 1, PSA 67.71, QED 0.66
Compound (SMILES): CCCN(CCC)c1c(CC)nc(-c2c(C)cc(C)cc2OC)nc1OC
InChIKey: PBQNAQLFOBVUQO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 371.53, ALogP 4.97, HBA 5, HBD 0, PSA 47.48, QED 0.62
Compound (SMILES): CCCc1nc(-c2c(C)cc(C)cc2OC)nc(OC)c1N(CCC)CCC
InChIKey: KJJUZSQBVDDVFS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 385.55, ALogP 5.36, HBA 5, HBD 0, PSA 47.48, QED 0.55
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(OC)cc(Cl)cc2OC)nc1OC
InChIKey: LFRGIXCYYJTHTK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.92, ALogP 4.76, HBA 6, HBD 0, PSA 56.71, QED 0.61
Compound (SMILES): CCCNc1c(C)nc(-c2c(C)cc(C)cc2OC)nc1OC
InChIKey: GFAHRZRGKSGMME-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.42, ALogP 3.91, HBA 5, HBD 1, PSA 56.27, QED 0.88
Compound (SMILES): CCC(CC)Nc1c(C)nc(-c2c(C)cc(C)cc2OC)nc1OC
InChIKey: SDZSSUWZKPCITE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 343.47, ALogP 4.69, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1cc(C)cc(C)c1-c1nc(C)c(NCC(C)(C)C)c(OC)n1
InChIKey: ZGVNNHQVPVNBDQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 4.54, HBA 5, HBD 1, PSA 56.27, QED 0.86
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1C(=O)O
InChIKey: OFUHXMUPWBDUCT-RDPSFJRHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.95, ALogP 5.02, HBA 5, HBD 3, PSA 88.02, QED 0.43
Compound (SMILES): CNC[C@@H]1COc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: DZEOBMAMUUMJNJ-SJKOYZFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 303.79, ALogP 3.69, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2OC[C@H]1CN(C)C
InChIKey: DIEUHEQWLCVFKO-DNVCBOLYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 297.4, ALogP 3.69, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CNC[C@@H]1COc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: AROKURNCLIVVKP-RDTXWAMCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 283.37, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1CCc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: CBIWVBLPTDWHKB-QFBILLFUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 281.4, ALogP 3.9, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC[C@H]1COc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: AROKURNCLIVVKP-KBXCAEBGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 283.37, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@H]1CSc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: PXFCLZUOFIJVNC-KBXCAEBGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 299.44, ALogP 4.06, HBA 3, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC[C@H]1CS(=O)(=O)c2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: KXCIACPDRWQKBQ-KBXCAEBGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.44, ALogP 2.74, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: WINONEAFBRSOAL-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 303.79, ALogP 3.58, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd = 990 nM (pChEMBL 6)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): CCOc1ccccc1O[C@H]1c2ccccc2CO[C@@H]1CNC
InChIKey: FTQUSRCNRLUCRK-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 313.4, ALogP 3.32, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1SC
InChIKey: AKOJURNFNIUCOV-AEFFLSMTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 315.44, ALogP 3.65, HBA 4, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1SC
InChIKey: AKOJURNFNIUCOV-WMZOPIPTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 315.44, ALogP 3.65, HBA 4, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1C(F)(F)F
InChIKey: DKMITNDZRUDDGX-IRXDYDNUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 337.34, ALogP 3.94, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1cccc(F)c1C
InChIKey: SQKSQRKXCFBFLF-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 301.36, ALogP 3.37, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2cccc(OCCCCC(=O)O)c2F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: KUCPVNZOVVPTBB-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 617.57, ALogP 5.36, HBA 7, HBD 2, PSA 116.55, QED 0.16
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2cccc(OCCCCCC(=O)O)c2F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: MXOCHUKULSSMCN-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 631.6, ALogP 5.75, HBA 7, HBD 2, PSA 116.55, QED 0.14
Compound (SMILES): Cc1c(-c2cccc(OCCCCCC(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: CTWXBIFRMUJGIB-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 627.64, ALogP 5.92, HBA 7, HBD 2, PSA 116.55, QED 0.14
Compound (SMILES): Cc1c(-c2cccc(OCCCCC(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: MEXADSOJSYPZRE-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 613.61, ALogP 5.53, HBA 7, HBD 2, PSA 116.55, QED 0.16
Compound (SMILES): Cc1c(-c2cccc(OCCCC(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: SOUIZGJPJARRHY-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 599.58, ALogP 5.14, HBA 7, HBD 2, PSA 116.55, QED 0.18
Compound (SMILES): Cc1c(-c2cccc(OCCCCCC(=O)O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: WWIQHIRTDVHNNM-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 645.63, ALogP 6.05, HBA 7, HBD 2, PSA 116.55, QED 0.14
Compound (SMILES): Cc1c(-c2cccc(OCCCCC(=O)O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: VUFHHJKMMITIBF-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 631.6, ALogP 5.66, HBA 7, HBD 2, PSA 116.55, QED 0.15
Compound (SMILES): Cc1c(-c2cccc(OCCCC(=O)O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: GXMAQGOTQMHUBR-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 617.57, ALogP 5.27, HBA 7, HBD 2, PSA 116.55, QED 0.17
Compound (SMILES): Cc1c(-c2cccc(OCCC(=O)O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: GXTUXLBDSIZUPL-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 603.54, ALogP 4.88, HBA 7, HBD 2, PSA 116.55, QED 0.25
Compound (SMILES): Cc1c(-c2cccc(OCC(=O)O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: QLIJLFMWYCAAFM-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 589.52, ALogP 4.49, HBA 7, HBD 2, PSA 116.55, QED 0.28
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OCCCCC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: PCOIOMHQQCRCRU-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 645.63, ALogP 5.93, HBA 7, HBD 2, PSA 102.56, QED 0.14
Compound (SMILES): Cc1c(-c2cccc(OCCCCC(=O)O)c2F)c(=O)n(C[C@@H](c2ccccc2)N(C)C)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: NSBUNJVFFBYJER-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 659.65, ALogP 6.27, HBA 7, HBD 1, PSA 93.77, QED 0.13
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OCCNCC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: QTQHJYKPJJNULY-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 646.61, ALogP 4.34, HBA 8, HBD 3, PSA 114.59, QED 0.15
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OCCN(C)CC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: LINFTOFILYRPLU-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 660.64, ALogP 4.69, HBA 8, HBD 2, PSA 105.8, QED 0.2
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OCCCNCC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: OMNLHFZYIBOWOH-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 660.64, ALogP 4.73, HBA 8, HBD 3, PSA 114.59, QED 0.13
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OCCCN(C)CC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: ISYCOCCYYPQGPS-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 674.67, ALogP 5.08, HBA 8, HBD 2, PSA 105.8, QED 0.14
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OCCOCC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: ARERDXBHAZDIGD-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 647.6, ALogP 4.77, HBA 8, HBD 2, PSA 111.79, QED 0.16
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OCCCOCC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: GQUNRVHHNJVPMJ-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 661.62, ALogP 5.16, HBA 8, HBD 2, PSA 111.79, QED 0.14
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OCCC(C)(C)CC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: IMUUVHRSPPDBTR-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 673.68, ALogP 6.56, HBA 7, HBD 2, PSA 102.56, QED 0.16
Compound (SMILES): CN(C)c1ccc(/C=N/O)cc1
InChIKey: UJYKADYTQMVUAG-JXMROGBWSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  21830 nM (pChEMBL 4.660999774932861)
Descriptors: MW 164.21, ALogP 1.56, HBA 3, HBD 1, PSA 35.83, QED 0.41
Compound (SMILES): CC(C(=O)OCCO[N+](=O)[O-])c1ccc(C(=O)c2cccs2)cc1
InChIKey: XVFQMXWWGPLDRE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 349.36, ALogP 2.83, HBA 7, HBD 0, PSA 95.74, QED 0.24
Compound (SMILES): CC(COC(=O)C(C)c1ccc(C(=O)c2cccs2)cc1)O[N+](=O)[O-]
InChIKey: SNGYIJXVPYURDI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 363.39, ALogP 3.22, HBA 7, HBD 0, PSA 95.74, QED 0.31
Compound (SMILES): CC(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])c1ccc(C(=O)c2cccs2)cc1
InChIKey: SFWBFMNNYUARAT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 424.39, ALogP 2.41, HBA 10, HBD 0, PSA 148.11, QED 0.23
Compound (SMILES): CC(C(=O)OCCO[N+](=O)[O-])c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: AKOHKZWHPPXXGH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 362.77, ALogP 3.83, HBA 5, HBD 1, PSA 94.46, QED 0.31
Compound (SMILES): CN1CCC(CCOc2cc(NCC3CCC4(CC3)CC4)nc(C#N)n2)CC1
InChIKey: IXULIQOVYWLEAV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 383.54, ALogP 3.84, HBA 6, HBD 1, PSA 74.07, QED 0.77
Compound (SMILES): O=C(c1ccc2c(c1)c(=O)c(C(=O)O)cn2CCCCO)c1ccc(Cl)cc1Cl
InChIKey: SSPBWTFFSSUCTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 434.28, ALogP 4.01, HBA 5, HBD 2, PSA 96.6, QED 0.43
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: FHNHVNKWEHYJDJ-QZTJIDSGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 283.37, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1ccccc1O[C@@H]1c2ccccc2OC[C@@H]1CN
InChIKey: RQRGTZIPGLRQOJ-GUYCJALGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 269.34, ALogP 3.08, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2CO[C@H]1CN
InChIKey: BHTUHPLMWNGSLY-IRXDYDNUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 269.34, ALogP 2.97, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): Cc1ccccc1O[C@@H]1c2ccccc2CO[C@@H]1CN
InChIKey: BHTUHPLMWNGSLY-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 269.34, ALogP 2.97, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): CNC[C@@H]1COc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: AROKURNCLIVVKP-KDOFPFPSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 283.37, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: WINONEAFBRSOAL-IRXDYDNUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 303.79, ALogP 3.58, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@H]1Oc1ccccc1Cl
InChIKey: WINONEAFBRSOAL-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 303.79, ALogP 3.58, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@H]1Oc1ccccc1C(F)(F)F
InChIKey: DKMITNDZRUDDGX-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.34, ALogP 3.94, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@H]1Oc1cccc(C)c1C
InChIKey: JMYADEOPJFRDDM-RTBURBONSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 297.4, ALogP 3.54, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CCC(CC)c1cc(C)nn2c(-c3sc(N4CCOCC4)nc3Cl)c(C)nc12
InChIKey: PHKJVUUMSPASRG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 419.98, ALogP 4.86, HBA 7, HBD 0, PSA 55.55, QED 0.59
Compound (SMILES): CCCN(CCC)c1cnc(-c2c(C)cc(C)cc2OC)nc1C
InChIKey: UDBQBFAWHDEHND-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 327.47, ALogP 4.7, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(OC)cccc2OC)nc1OC
InChIKey: LKTBSSGEJIYZSC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 359.47, ALogP 4.1, HBA 6, HBD 0, PSA 56.71, QED 0.67
Compound (SMILES): CCCN(CCC)c1c(CC(C)O)nc(-c2c(C)cc(C)cc2OC)nc1OC
InChIKey: NETYIQUXXGHKOM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 401.55, ALogP 4.33, HBA 6, HBD 1, PSA 67.71, QED 0.64
Compound (SMILES): CCCN(CCC)c1c(CC(C)(C)O)nc(-c2c(C)cc(C)cc2OC)nc1OC
InChIKey: RKJPFEPBPFJHOG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 415.58, ALogP 4.72, HBA 6, HBD 1, PSA 67.71, QED 0.61
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2ccc(Cl)cc2Cl)nc1OC
InChIKey: AUDZLQBYKYSLAE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.31, ALogP 5.39, HBA 4, HBD 0, PSA 38.25, QED 0.66
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2ccc(OC)cc2OC)nc1OC
InChIKey: LOEKKMQWNLGYCV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 359.47, ALogP 4.1, HBA 6, HBD 0, PSA 56.71, QED 0.67
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(OC)cc(C(F)(F)F)cc2C(F)(F)F)nc1OC
InChIKey: RNLLRUKOJDSQAN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 465.44, ALogP 6.13, HBA 5, HBD 0, PSA 47.48, QED 0.44
Compound (SMILES): CCC(CC)Oc1c(C)nc(-c2c(C)cc(C)cc2OC)nc1OC
InChIKey: VYZXTZFDEJNWEW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 344.46, ALogP 4.65, HBA 5, HBD 0, PSA 53.47, QED 0.73
Compound (SMILES): CCC(CC)Oc1c(C)nc(-c2c(OC)cc(Cl)cc2OC)nc1OC
InChIKey: KYWWMZUBZXRENK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.87, ALogP 4.7, HBA 6, HBD 0, PSA 62.7, QED 0.66
Compound (SMILES): CCC(CC)Oc1c(C)nc(-c2c(OC)cc(C(F)F)cc2OC)nc1OC
InChIKey: JAMYKAOGUWWSHK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.43, ALogP 4.98, HBA 6, HBD 0, PSA 62.7, QED 0.6
Compound (SMILES): O=P(O)(O)C(NCc1ccccc1)c1ccccc1
InChIKey: SLMGIUOAZCYKPE-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 277.26, ALogP 2.65, HBA 2, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): Cl.O=P(O)(O)[C@@H](NCc1ccccc1)c1ccccc1
InChIKey: PHPTYQWPXAADIA-PFEQFJNWSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 277.26, ALogP 2.65, HBA 2, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): Cl.O=P(O)(O)[C@H](NCc1ccccc1)c1ccccc1
InChIKey: PHPTYQWPXAADIA-UQKRIMTDSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 277.26, ALogP 2.65, HBA 2, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2C[C@H]1CN(C)C
InChIKey: XHOQDMBOUAKHDY-QFBILLFUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.4, ALogP 3.85, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@@H]1Oc1ccc(C(F)(F)F)cc1
InChIKey: BDCMARKCSKLIKU-SUMWQHHRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 321.34, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN(C)C[C@@H]1Cc2ccccc2[C@@H]1Oc1ccc(C(F)(F)F)cc1
InChIKey: UDDSGRJSILNSQD-KBXCAEBGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.37, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@@H]1Oc1cccc2ccccc12
InChIKey: VPTOWUWJWIVXIJ-LAUBAEHRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 303.4, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): CNC[C@H]1Cc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: OQRZMLVFIJAOKO-CRAIPNDOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 267.37, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC[C@H]1Cc2ccccc2[C@@H]1Oc1cccc2ccccc12
InChIKey: VPTOWUWJWIVXIJ-DYESRHJHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 303.4, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2OC[C@H]1CN
InChIKey: RQRGTZIPGLRQOJ-CXAGYDPISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 269.34, ALogP 3.08, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): CNC[C@@H]1CSc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: RHFJKUASNIKDKP-SJKOYZFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 319.86, ALogP 4.4, HBA 3, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: FHNHVNKWEHYJDJ-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 283.37, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1SCc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: OWDDBNVCYYHRPW-IRXDYDNUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 319.86, ALogP 4.29, HBA 3, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: FHNHVNKWEHYJDJ-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.37, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.93