lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(C#N)cc1
InChIKey: PJJJUUWAPWJXTK-IUXPMGMMSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-9-cis-RA from human GST-tagged N-terminal truncated RXRalpha after 1 hr by liquid scintillation counting
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 319.34, ALogP 4.5, HBA 2, HBD 1, PSA 61.09, QED 0.91
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(N(C)C)cc1
InChIKey: FBWOSQAYAIWTAI-ZDLGFXPLSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-9-cis-RA from human GST-tagged N-terminal truncated RXRalpha after 1 hr by liquid scintillation counting
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 337.39, ALogP 4.69, HBA 2, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): C[C@H](NC(=O)c1sccc1OCc1ccc(Cl)cc1)c1ccccc1
InChIKey: RFZPGNRLOKVZJY-AWEZNQCLSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 371.89, ALogP 5.47, HBA 3, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): CC(C)N(CCNc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cn1)C(C)C
InChIKey: YTGGJNQGVUZUCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 526.49, ALogP 7.58, HBA 5, HBD 1, PSA 45.98, QED 0.24
Compound (SMILES): O=C1O[C@@H](CNS(=O)(=O)c2cccs2)CN1c1ccc(N2CCOCC2)c(F)c1
InChIKey: GMEBHGQLSVPSIQ-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 441.51, ALogP 2.03, HBA 7, HBD 1, PSA 88.18, QED 0.74
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: ITNPUMWFZSSQHR-OURKOHGDSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of postacid activity of 20s proteasome beta-1 subunit in HEK293 cells using Z-nLPnLD-Glo as substrate incubated for 2 hrs prior to substrate addition measured after 10 mins by cell-based proteasome-Glo beta1 assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 1089.34
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: GGDCRYXHMVNDSR-MBXWNNNFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Mixed type inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as inhibition constant for dissociation of enzyme-substrate-inhibitor complex incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1202.5
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: VZMANQFEVRSMIN-WHDKMUDOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta-5 subunit in HEK293 cells using Suc-LLVY-Glo as substrate incubated for 2 hrs prior to substrate addition measured after 10 mins by cell-based proteasome-Glo beta5 assay
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1749.09
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: SHLORHMSEWCWNG-XXWMGPBWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta-5 subunit in HEK293 cells using Suc-LLVY-Glo as substrate incubated for 2 hrs prior to substrate addition measured after 10 mins by cell-based proteasome-Glo beta5 assay
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1862.25
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: VORINBOSCFXILU-XTUFHSFUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta-5 subunit in HEK293 cells using Suc-LLVY-Glo as substrate incubated for 2 hrs prior to substrate addition measured after 10 mins by cell-based proteasome-Glo beta5 assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1975.41
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: VTCPKUWVGRDXTB-BFFKYOPISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta-5 subunit in HEK293 cells using Suc-LLVY-Glo as substrate incubated for 2 hrs prior to substrate addition measured after 10 mins by cell-based proteasome-Glo beta5 assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 2088.57
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: POKHUQMVRUQAIR-VLGFDKLWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Competitive inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as inhibition constant for dissociation of enzyme-inhibitor complex incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 2314.89
Compound (SMILES): C/C=C\NC(=O)[C@H]1NC(=O)[C@H](CC(N)=O)CC(=O)[C@@H](NC(=O)C(=O)[C@@H](C)CC)Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@@H]1O
InChIKey: AFHGEWVXXQPUJF-JDBYEFRYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Competitive inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as inhibition constant for dissociation of enzyme-inhibitor complex incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 677.71, ALogP -0.2, HBA 10, HBD 8, PSA 254.32, QED 0.17
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: LEFDHTPNDGQXKD-KUNNGYQLSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin-like activity of yeast 20S proteasome beta-5 subunit using Suc-LLVY-AMC as substrate measured up to 45 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 749.87, ALogP 4.24, HBA 8, HBD 6, PSA 184.19, QED 0.1
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: PNAOQGBEWNBVLZ-NTFIELQZSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin-like activity of yeast 20S proteasome beta-5 subunit using Suc-LLVY-AMC as substrate measured up to 45 mins by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 649.75, ALogP 2.67, HBA 7, HBD 6, PSA 171.88, QED 0.12
Compound (SMILES): CN(C)c1ccc(-n2cc(Cn3cccc(O)c3=S)nn2)cc1
InChIKey: VARHYESHZAMQSG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) at 10 uM after 60 mins by SAMDI spectrophotometric analysis relative to control
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 327.41, ALogP 2.62, HBA 7, HBD 1, PSA 59.11, QED 0.75
Compound (SMILES): Oc1cccn(Cc2cn(-c3ccccc3)nn2)c1=S
InChIKey: SKRDXBWAVNFLCE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) at 10 uM after 60 mins by SAMDI spectrophotometric analysis relative to control
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 284.34, ALogP 2.55, HBA 6, HBD 1, PSA 55.87, QED 0.75
Compound (SMILES): Oc1cccn(Cc2ccc(-c3ccncc3)cc2)c1=S
InChIKey: DMRCMNDKMGYLTJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) at 10 uM after 60 mins by SAMDI spectrophotometric analysis relative to control
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 294.38, ALogP 4.03, HBA 4, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2ccc(Cn3cccc(O)c3=S)cc2)cn1
InChIKey: UPMYRJHDZRTXBG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) at 10 uM after 60 mins by SAMDI spectrophotometric analysis relative to control
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 337.45, ALogP 4.1, HBA 5, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2ccc(Cn3cccc(O)c3=S)cc2)cc1
InChIKey: JCHVSCJIJLOPRM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) at 10 uM after 60 mins by SAMDI spectrophotometric analysis relative to control
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 336.46, ALogP 4.7, HBA 4, HBD 1, PSA 28.4, QED 0.7
Compound (SMILES): Cc1ccccc1-c1ccc(Cn2cccc(O)c2=S)cc1
InChIKey: DOHFVNLRXRZBSF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) at 10 uM after 60 mins by SAMDI spectrophotometric analysis relative to control
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 307.42, ALogP 4.95, HBA 3, HBD 1, PSA 25.16, QED 0.69
Compound (SMILES): Cc1cccc(-c2ccc(Cn3cccc(O)c3=S)cc2)c1
InChIKey: VCVFDFCFZRXJQH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) at 10 uM after 60 mins by SAMDI spectrophotometric analysis relative to control
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 307.42, ALogP 4.95, HBA 3, HBD 1, PSA 25.16, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc(Cn3cccc(O)c3=S)cc2)cc1
InChIKey: QBARVXAQLMAXTF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) at 10 uM after 60 mins by SAMDI spectrophotometric analysis relative to control
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 307.42, ALogP 4.95, HBA 3, HBD 1, PSA 25.16, QED 0.69
Compound (SMILES): N#Cc1cc(-c2ccccc2)ccc1Cn1cccc(O)c1=S
InChIKey: TZDGNRUZWSBGLH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) at 10 uM after 60 mins by SAMDI spectrophotometric analysis relative to control
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 318.4, ALogP 4.51, HBA 4, HBD 1, PSA 48.95, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2ccc(Cn3cccc(O)c3=S)cc2)c1
InChIKey: DYWIALGSZUWFNZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) at 10 uM after 60 mins by SAMDI spectrophotometric analysis relative to control
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 318.4, ALogP 4.51, HBA 4, HBD 1, PSA 48.95, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2ccc(Cn3cccc(O)c3=S)cc2)cc1
InChIKey: WCWZVEVUQRILIT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) at 10 uM after 60 mins by SAMDI spectrophotometric analysis relative to control
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 318.4, ALogP 4.51, HBA 4, HBD 1, PSA 48.95, QED 0.72
Compound (SMILES): Oc1cccn(Cc2ccc(-c3ccccc3)cc2)c1=S
InChIKey: QAQHTIZBMUQYEL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) at 10 uM after 60 mins by SAMDI spectrophotometric analysis relative to control
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 293.39, ALogP 4.64, HBA 3, HBD 1, PSA 25.16, QED 0.71
Compound (SMILES): Oc1ccc[nH]c1=S
InChIKey: MARYDOMJDFATPK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) at 10 uM after 60 mins by SAMDI spectrophotometric analysis relative to control
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 127.17, ALogP 1.45, HBA 2, HBD 2, PSA 36.02, QED 0.52
Compound (SMILES): Oc1cccn(Cc2ccccc2)c1=S
InChIKey: UBQRNOYIALBFRK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) at 10 uM after 60 mins by SAMDI spectrophotometric analysis relative to control
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 217.29, ALogP 2.97, HBA 3, HBD 1, PSA 25.16, QED 0.78
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@]2(C)CO2)cc1
InChIKey: WQAVPPWWLLVGFK-FRDWYVIJSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 177.7 nM (pChEMBL 6.75)
Descriptors: MW 580.68, ALogP 0.64, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: RUKLSVWZQBRZFC-HOQRUEGKSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit using Ac-RLR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 485.58, ALogP 2.45, HBA 6, HBD 3, PSA 122.83, QED 0.31
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)C(C)C
InChIKey: LPXZYMVGBMSIKB-CIUQCDBWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 350.46, ALogP 1.8, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)C(C)(C)C
InChIKey: JRGFAUURVQTLOG-CIUQCDBWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 364.49, ALogP 2.19, HBA 4, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)c1ccccc1
InChIKey: MYTJMGLJCCKEJD-VDNKOWARSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.48, ALogP 2.45, HBA 4, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)c1ccc2ccccc2c1
InChIKey: BNUDCUHAJQYFTO-VZPQPJJMSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit using Ac-RLR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 434.54, ALogP 3.61, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](C)N
InChIKey: NAWFUEDKJWIYJJ-PUNCIGQSSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 351.45, ALogP 0.49, HBA 5, HBD 3, PSA 110.52, QED 0.41
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1
InChIKey: RUKLSVWZQBRZFC-GXKXQWPPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 485.58, ALogP 2.45, HBA 6, HBD 3, PSA 122.83, QED 0.31
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)CNC(=O)OCc1ccccc1
InChIKey: WNJVSLFVOVJEPK-BZQRMLGDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 471.55, ALogP 2.07, HBA 6, HBD 3, PSA 122.83, QED 0.32
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: DVDFLRFFPGRAFH-LWIGSKBWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 527.66, ALogP 3.48, HBA 6, HBD 3, PSA 122.83, QED 0.25
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: VOXWWRATXLFDPL-AWYZUKNCSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit using Ac-RLR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 561.68, ALogP 3.68, HBA 6, HBD 3, PSA 122.83, QED 0.24
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: KISODMDUGMHYSR-JHTHZAMGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 600.72, ALogP 4.16, HBA 6, HBD 4, PSA 138.62, QED 0.16
Compound (SMILES): CCCCP(=O)(O)C1=CC[C@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C1
InChIKey: PDJMCSLMCQESJV-FVLCUVFVSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at human GABAC rho1 receptor expressed in Xenopus laevis oocytes assessed as inhibition of GABA-induced current preincubated for 5 mins by two electrode voltage clamp assay
Measurement: IC50 = 76540 nM (pChEMBL 4.119999885559082)
Descriptors: MW 542.68, ALogP 3.62, HBA 5, HBD 5, PSA 136.63, QED 0.11
Compound (SMILES): Nc1ccc(-c2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2)cc1.[Na+]
InChIKey: YJUVCIIXYHUWHG-UHFFFAOYSA-M
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly(Glu,Tyr) at 4:1 ratio as substrate preincubated with substrate prior to enzyme addition measured after 60 mins by ELISA
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 485.52, ALogP 4.28, HBA 7, HBD 4, PSA 152.58, QED 0.22
Compound (SMILES): Cc1cc(-c2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)c(C)c2)ccc1N.[Na+]
InChIKey: RRCPVZSXUDLFJN-UHFFFAOYSA-M
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly(Glu,Tyr) at 4:1 ratio as substrate preincubated with substrate prior to enzyme addition measured after 60 mins by ELISA
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 513.58, ALogP 4.9, HBA 7, HBD 4, PSA 152.58, QED 0.2
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(-c3ccc(Nc4ncccn4)cc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: BBPYFVGCKKPFRZ-UHFFFAOYSA-M
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly(Glu,Tyr) at 4:1 ratio as substrate preincubated with substrate prior to enzyme addition measured after 60 mins by ELISA
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 563.6, ALogP 5.24, HBA 9, HBD 4, PSA 164.37, QED 0.16
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(-c3ccc(Nc4cc(S(=O)(=O)[O-])c(N)c5c4C(=O)c4ccccc4C5=O)cc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: XEHLIGPDCMKUQZ-UHFFFAOYSA-L
Target: Hepatocyte growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14210
Assay: Binding affinity to immobilized HGF (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 786.8, ALogP 6.05, HBA 12, HBD 6, PSA 253.12, QED 0.08
Compound (SMILES): Cc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1-c1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1C.[Na+].[Na+]
InChIKey: YEISVKWRAJCUSD-UHFFFAOYSA-L
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly(Glu,Tyr) at 4:1 ratio as substrate preincubated with substrate prior to enzyme addition measured after 60 mins by ELISA
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 814.85, ALogP 6.67, HBA 12, HBD 6, PSA 253.12, QED 0.07
Compound (SMILES): COc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1-c1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1OC.[Na+].[Na+]
InChIKey: BFLXDTLVLULYPK-UHFFFAOYSA-L
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly(Glu,Tyr) at 4:1 ratio as substrate preincubated with substrate prior to enzyme addition measured after 60 mins by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 846.85, ALogP 6.07, HBA 14, HBD 6, PSA 271.58, QED 0.07
Compound (SMILES): Cc1cc(-c2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)c(C)c2)ccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: OKTSPDMFDHBANN-UHFFFAOYSA-L
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly(Glu,Tyr) at 4:1 ratio as substrate preincubated with substrate prior to enzyme addition measured after 60 mins by ELISA
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 814.85, ALogP 6.67, HBA 12, HBD 6, PSA 253.12, QED 0.07
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(N)n2)s1
InChIKey: IEMSSQZTLVMWLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as decrease in ERK phosphorylation incubated for 1 hr by immunoassay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 487.56, ALogP 5.05, HBA 7, HBD 2, PSA 110.86, QED 0.39
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2)c(-c2ccnc(N)n2)s1
InChIKey: OJPJIMJMERYTNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as decrease in ERK phosphorylation incubated for 1 hr by immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.58, ALogP 5.23, HBA 7, HBD 2, PSA 110.86, QED 0.39
Compound (SMILES): CC(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3cccc(F)c3)c2)c(-c2ccnc(N)n2)s1
InChIKey: LXGNBVGGANYYMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as decrease in ERK phosphorylation incubated for 1 hr by immunoassay
Measurement: IC50 = 2555 nM (pChEMBL 5.590000152587891)
Descriptors: MW 487.56, ALogP 5.05, HBA 7, HBD 2, PSA 110.86, QED 0.39
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3cccc(F)c3)c2)c(-c2ccnc(NC3CC3)n2)s1
InChIKey: HMOHUMQEXZVTBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as decrease in ERK phosphorylation incubated for 1 hr by immunoassay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 509.63, ALogP 5.9, HBA 7, HBD 2, PSA 96.87, QED 0.31
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3cccc(F)c3)c2)c(-c2ccnc(NCC(N)=O)n2)s1
InChIKey: QTLPACLCCZRCHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as decrease in ERK phosphorylation incubated for 1 hr by immunoassay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 526.62, ALogP 4.23, HBA 8, HBD 3, PSA 139.96, QED 0.3
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3cccc(F)c3)c2)c(-c2ccnc(NCCCN(C)C)n2)s1
InChIKey: GIHLWYFACNOAGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as decrease in ERK phosphorylation incubated for 1 hr by immunoassay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 554.72, ALogP 5.69, HBA 8, HBD 2, PSA 100.11, QED 0.23
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(NCCS(C)(=O)=O)n2)s1
InChIKey: BROBBTNGBMGVFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as decrease in ERK phosphorylation incubated for 1 hr by immunoassay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 593.7, ALogP 4.93, HBA 9, HBD 2, PSA 131.01, QED 0.26
Compound (SMILES): CC(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(NCCS(C)(=O)=O)n2)s1
InChIKey: DXROLIFHEXWTST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as decrease in ERK phosphorylation incubated for 1 hr by immunoassay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 611.69, ALogP 5.07, HBA 9, HBD 2, PSA 131.01, QED 0.25
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCS(C)(=O)=O)n2)s1
InChIKey: PVKSJSXGNNYYHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as decrease in ERK phosphorylation incubated for 1 hr by immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 611.69, ALogP 5.07, HBA 9, HBD 2, PSA 131.01, QED 0.25
Compound (SMILES): CC(C)(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(NCCS(C)(=O)=O)n2)s1
InChIKey: HZJHQSYVTIOHJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as decrease in ERK phosphorylation incubated for 1 hr by immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 625.72, ALogP 5.24, HBA 9, HBD 2, PSA 131.01, QED 0.26
Compound (SMILES): CCc1cc2c(C3=NN(CCCCOc4ccc(C5=NNC(=O)CC5C)cc4)C(=O)CC3C)ccc(OC)n2n1
InChIKey: JUGHBYPYWUSVFU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 544.66, ALogP 4.2, HBA 8, HBD 1, PSA 109.89, QED 0.38
Compound (SMILES): CCc1cc2c(C3=NN(CCCOc4ccc(C5=NNC(=O)CC5C)cc4)C(=O)CC3C)ccc(OC)n2n1
InChIKey: CRBDZNGNKHWMCU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 530.63, ALogP 3.81, HBA 8, HBD 1, PSA 109.89, QED 0.42
Compound (SMILES): COc1ccc(C2=NNC(=O)C[C@@H]2C)c2cc(C(F)(F)F)nn12
InChIKey: IDPCPRHAKGSESY-ZETCQYMHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 326.28, ALogP 2.22, HBA 5, HBD 1, PSA 67.99, QED 0.92
Compound (SMILES): COc1ccc(C2=NN(CCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: JOMJYOAVGUYJOB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 556.55, ALogP 3.87, HBA 8, HBD 1, PSA 109.89, QED 0.48
Compound (SMILES): COc1ccc(C2=NN(CCCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: FRUKEOVPKADWQK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 570.57, ALogP 4.26, HBA 8, HBD 1, PSA 109.89, QED 0.41
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: XAAHXEZYFNXBEN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 584.6, ALogP 4.65, HBA 8, HBD 1, PSA 109.89, QED 0.37
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(-c4n[nH]c(=O)cc4C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: HNXMEAAPFFXTON-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 582.58, ALogP 4.85, HBA 8, HBD 1, PSA 114.18, QED 0.28
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)CC4)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: PEORTJSUKHVBTF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 570.57, ALogP 4.41, HBA 8, HBD 1, PSA 109.89, QED 0.38
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(-c4ccc(=O)[nH]n4)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: FNKBTQMEFDLZAY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 568.56, ALogP 4.54, HBA 8, HBD 1, PSA 114.18, QED 0.3
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)C4(C)C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: LKAFAYRJRAFNKS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 584.6, ALogP 4.65, HBA 8, HBD 1, PSA 109.89, QED 0.37
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3cccc(C4=NNC(=O)CC4C)c3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: WTLLGKQFGOBUBR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 584.6, ALogP 4.65, HBA 8, HBD 1, PSA 109.89, QED 0.37
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3cccc(C4=NNC(=O)C4(C)C)c3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: XAOVQSVAWMQTKB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 584.6, ALogP 4.65, HBA 8, HBD 1, PSA 109.89, QED 0.37
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)C4(C)C)cc3F)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: IWKHTOWQLMGTCW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 602.59, ALogP 4.79, HBA 8, HBD 1, PSA 109.89, QED 0.28
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)C4(C)C)c(F)c3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: SJIDOEXYZBTNPO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 602.59, ALogP 4.79, HBA 8, HBD 1, PSA 109.89, QED 0.28
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)C4(C)C)c(F)c3F)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: VLVFCACGDYLMNS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 620.58, ALogP 4.93, HBA 8, HBD 1, PSA 109.89, QED 0.27
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)CC4)c(F)c3F)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: AQVDJIVKYRSVFA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 606.55, ALogP 4.69, HBA 8, HBD 1, PSA 109.89, QED 0.28
Compound (SMILES): CCc1cc2c(C3=NN(CCCCOc4ccc(C5=NNC(=O)CC5C)cc4)C(=O)CC3)ccc(OC)n2n1
InChIKey: JEWKSLKJSOPLPJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 530.63, ALogP 3.95, HBA 8, HBD 1, PSA 109.89, QED 0.4
Compound (SMILES): CCc1cc2c(-c3ccc(=O)n(CCCCOc4ccc(C5=NNC(=O)CC5C)cc4)n3)ccc(OC)n2n1
InChIKey: JQUAECMVMLCYEG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 528.61, ALogP 3.85, HBA 9, HBD 1, PSA 112.11, QED 0.31
Compound (SMILES): CCc1cc2c(C3=NN(CCCCOc4ccc(C5=NNC(=O)CC5C)cc4)C(=O)C3(C)C)ccc(OC)n2n1
InChIKey: XKYJODLCFCLXAR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 544.66, ALogP 4.2, HBA 8, HBD 1, PSA 109.89, QED 0.38
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)CC4)c(F)c3F)C(=O)C2(C)C)n2cc(C(F)(F)F)nc12
InChIKey: FJANKXZGXLHESM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 606.55, ALogP 4.69, HBA 8, HBD 1, PSA 109.89, QED 0.28
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)CC4)c(F)c3F)C(=O)C2(C)C)c2sc(C(F)(F)F)nc12
InChIKey: MBHXZZZBLSPABZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 623.6, ALogP 5.65, HBA 8, HBD 1, PSA 105.48, QED 0.25
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)C4(C)C)c(F)c3F)C(=O)C2(C)C)n2cc(C(F)(F)F)nc12
InChIKey: KOXSXXAMFOHTNQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 620.58, ALogP 4.93, HBA 8, HBD 1, PSA 109.89, QED 0.27
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)C4(C)C)c(F)c3F)C(=O)C2(C)C)c2sc(C(F)(F)F)nc12
InChIKey: CUNBIMHIMAHDTD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 637.63, ALogP 5.89, HBA 8, HBD 1, PSA 105.48, QED 0.23
Compound (SMILES): COc1ccc(C2=NN(CCCCCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: SPRHUODTUNDSFK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 598.63, ALogP 5.04, HBA 8, HBD 1, PSA 109.89, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CC(NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: MVTQDUOTCXKWRH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6-mediated 7-methoxy-4(aminomethyl)-coumarine degradation
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.31, ALogP 2.51, HBA 3, HBD 3, PSA 73.47, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCC(NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: KZZLPEDTXKFFBE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6-mediated 7-methoxy-4(aminomethyl)-coumarine degradation
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 401.34, ALogP 2.9, HBA 3, HBD 3, PSA 73.47, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCCC(NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: VFYCRQPXOCSACN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6-mediated 7-methoxy-4(aminomethyl)-coumarine degradation
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 415.37, ALogP 3.29, HBA 3, HBD 3, PSA 73.47, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCC(O)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: RVVNJGFVFJSAHY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6-mediated 7-methoxy-4(aminomethyl)-coumarine degradation
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.39, ALogP 2.65, HBA 4, HBD 4, PSA 93.7, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCC(CO)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: RAZOFRCGTLUGNK-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.42, ALogP 2.9, HBA 4, HBD 4, PSA 93.7, QED 0.5
Compound (SMILES): CC(C)(C)NCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: TZRXNYBOOXBGNU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 376.59, ALogP 2.08, HBA 4, HBD 2, PSA 47.61, QED 0.75
Compound (SMILES): CC(C)(C)NC(=O)CN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: WVVVXTOSGJMBDO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.57, ALogP 1.6, HBA 4, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): Fc1ccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c(F)c1
InChIKey: KXRRNOJECCYJIA-GUYCJALGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 289.32, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): Fc1cccc(F)c1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: RSAGNBIVUSOUTP-BBRMVZONSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 289.32, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): Fc1cc(F)cc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
InChIKey: UAGADFQXODVTNQ-CXAGYDPISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 289.32, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): Fc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: QFQJPPPPEDIVLD-GUYCJALGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 305.78, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1ccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c(Cl)c1
InChIKey: GFBHUZKPXOPMMX-GUYCJALGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 305.78, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: GIKANUDLIOICAL-KSSFIOAISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 317.82, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): COc1cc(Cl)ccc1O[C@H](c1ccccc1)[C@@H]1CCNC1
InChIKey: GIKANUDLIOICAL-RDTXWAMCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 317.82, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: BMBZYVSLEAFRRW-KSSFIOAISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 328.37, ALogP 3.33, HBA 5, HBD 1, PSA 73.63, QED 0.65
Compound (SMILES): Cc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: ZBOZPXXCXYETEE-YJBOKZPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 301.82, ALogP 4.38, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Clc1cc(Cl)c(Cl)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1
InChIKey: OIMUKKZXUMOQAB-SJCJKPOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 356.68, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Clc1cc(Cl)c(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
InChIKey: OIMUKKZXUMOQAB-SJKOYZFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 356.68, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Clc1ccc(Cl)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1Cl
InChIKey: HIKRIVCRSDESKA-LRDDRELGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 356.68, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Clc1ccc(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIKey: HIKRIVCRSDESKA-MLGOLLRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 356.68, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Fc1ccc(F)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1F
InChIKey: DHKBDZKBBAEQNU-LRDDRELGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 307.31, ALogP 3.83, HBA 2, HBD 1, PSA 21.26, QED 0.87