lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccccn2)nc2ccc(C(F)(F)F)cc21
InChIKey: LARATPPNTDQBSH-LLVKDONJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 398.41, ALogP 3.51, HBA 5, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2cccnc2)nc2ccc(C(F)(F)F)cc21
InChIKey: KJFJNOQRMGDJEA-LLVKDONJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.41, ALogP 3.51, HBA 5, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccncc2)nc2ccc(C(F)(F)F)cc21
InChIKey: XJBSZQUEIDNMDR-LLVKDONJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 398.41, ALogP 3.51, HBA 5, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2cn(C)nc2C)nc2ccc(C(F)(F)F)cc21
InChIKey: AYLZRUGFUURHLG-LLVKDONJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.44, ALogP 3.16, HBA 6, HBD 1, PSA 81.81, QED 0.69
Compound (SMILES): CCCn1cc(S(=O)(=O)N[C@H](C)c2nc3ccc(C(F)(F)F)cc3n2CC)c(C)n1
InChIKey: IWVZUTSNVCDNKP-CYBMUJFWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 443.5, ALogP 4.03, HBA 6, HBD 1, PSA 81.81, QED 0.6
Compound (SMILES): CCn1cc(S(=O)(=O)N[C@H](C)c2nc3ccc(C(F)(F)F)cc3n2CC)cn1
InChIKey: NBUCDIQFOXMYJN-LLVKDONJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 415.44, ALogP 3.33, HBA 6, HBD 1, PSA 81.81, QED 0.67
Compound (SMILES): CCn1ncc(S(=O)(=O)N[C@H](C)c2nc3ccc(C(F)(F)F)cc3n2CC)c1C
InChIKey: MEZQZIDNLMNGFT-LLVKDONJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 429.47, ALogP 3.64, HBA 6, HBD 1, PSA 81.81, QED 0.65
Compound (SMILES): CCCn1ncc(S(=O)(=O)N[C@H](C)c2nc3ccc(C(F)(F)F)cc3n2CC)c1C
InChIKey: RQDJUYADCOMWJI-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.5, ALogP 4.03, HBA 6, HBD 1, PSA 81.81, QED 0.6
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2cnn(C(C)C)c2C)nc2ccc(C(F)(F)F)cc21
InChIKey: SVWZKEHXUIQRMW-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.5, ALogP 4.2, HBA 6, HBD 1, PSA 81.81, QED 0.62
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2cn(C)c(C)n2)nc2ccc(C(F)(F)F)cc21
InChIKey: OVWZDDVXTNVSHG-SNVBAGLBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.44, ALogP 3.16, HBA 6, HBD 1, PSA 81.81, QED 0.69
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2cnc(C)n2C)nc2ccc(C(F)(F)F)cc21
InChIKey: MKIWZPFONIWECD-SNVBAGLBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 415.44, ALogP 3.16, HBA 6, HBD 1, PSA 81.81, QED 0.69
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2cnc(NC(C)=O)s2)nc2ccc(C(F)(F)F)cc21
InChIKey: QTVQYVQTBJADQN-SECBINFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 461.49, ALogP 3.53, HBA 7, HBD 2, PSA 105.98, QED 0.58
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)nc2cnccc21
InChIKey: XKTNOHWWTWNEHA-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 355.42, ALogP 2.36, HBA 6, HBD 1, PSA 100.67, QED 0.76
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)nc2cnc(OC)cc21
InChIKey: QRLGZTQCWNNFCN-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 385.45, ALogP 2.37, HBA 7, HBD 1, PSA 109.9, QED 0.7
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)nc2cnc(C(F)(F)F)cc21
InChIKey: BJZZSKJUCCWQND-LLVKDONJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 423.42, ALogP 3.38, HBA 6, HBD 1, PSA 100.67, QED 0.68
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)nc2cnc(C3CC3)cc21
InChIKey: DYKHRYUHOGRALL-CYBMUJFWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.49, ALogP 3.24, HBA 6, HBD 1, PSA 100.67, QED 0.69
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(OC)cc21
InChIKey: SWJNWRYTRBKOHF-LLVKDONJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.44, ALogP 1.77, HBA 8, HBD 1, PSA 122.79, QED 0.68
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(C(F)(F)F)cc21
InChIKey: GAPKQSFTRWQZTL-SNVBAGLBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.41, ALogP 2.78, HBA 7, HBD 1, PSA 113.56, QED 0.67
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(C3CC3)cc21
InChIKey: BBYGAEPKKAXIBP-GFCCVEGCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.48, ALogP 2.63, HBA 7, HBD 1, PSA 113.56, QED 0.69
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC(=O)[C@@]43C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: BFDSCBNQKZOCJH-GRVQADPTSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 528.64, ALogP 3.09, HBA 8, HBD 3, PSA 130.36, QED 0.47
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@]1(O)[C@@H](OC(C)=O)C[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: AYQSOQAXHARFPU-WTVGNSLASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCAP cells assessed as inhibition of DHT-induced KLK2 gene expression by Array Plate assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 586.68, ALogP 2.63, HBA 10, HBD 3, PSA 156.66, QED 0.25
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC(=O)[C@@]43C)[C@]1(O)[C@@H](OC(C)=O)C[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: KEYYQAMBUIZXPY-WTVGNSLASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCAP cells assessed as inhibition of DHT-induced KLK2 gene expression by Array Plate assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 586.68, ALogP 2.63, HBA 10, HBD 3, PSA 156.66, QED 0.32
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: RGHQRULWHKEQHE-GRVQADPTSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 528.64, ALogP 3.09, HBA 8, HBD 3, PSA 130.36, QED 0.37
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: GKMMNQCWGZRQTN-XVRWHRFDSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to human partial length BRDT BD2 (K250 to E382 residues) expressed in bacterial expression system using H4K5acIC8acK12acK16ac-biotinylated peptide as substrate preincubated for 30 mins followed by substrate addition by AlphaScreen assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 544.64, ALogP 2.3, HBA 9, HBD 3, PSA 142.89, QED 0.36
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: GKMMNQCWGZRQTN-HBLJOAJLSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 544.64, ALogP 2.3, HBA 9, HBD 3, PSA 142.89, QED 0.36
Compound (SMILES): C=C(CCCCCCCC/C=C\CCCCCCCC)S(=O)(=O)CCC[N+](C)(C)C.[Cl-]
InChIKey: NOGOIPGSWIRIGS-HPWRNOGASA-M
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX phosphodiesterase expressed in Sf9 cells assessed as hydrolysis of FS-3 measured after 5 to 25 mins by fluorescence assay
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 442.77, ALogP 7.44, HBA 2, HBD 0, PSA 34.14, QED 0.11
Compound (SMILES): C=C(CCCCCCCCCCCCCCCC)S(=O)(=O)CCC[N+](C)(C)C.[Cl-]
InChIKey: VBWFCMBRYMHQOO-UHFFFAOYSA-M
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX phosphodiesterase expressed in Sf9 cells assessed as hydrolysis of FS-3 measured after 5 to 25 mins by fluorescence assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 416.74, ALogP 6.88, HBA 2, HBD 0, PSA 34.14, QED 0.16
Compound (SMILES): C=C(CCCCCCCCCCCC)S(=O)(=O)CCC[N+](C)(C)C.[Cl-]
InChIKey: XBMPBQLBOVZRIY-UHFFFAOYSA-M
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX phosphodiesterase expressed in Sf9 cells assessed as hydrolysis of FS-3 measured after 5 to 25 mins by fluorescence assay
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 360.63, ALogP 5.32, HBA 2, HBD 0, PSA 34.14, QED 0.28
Compound (SMILES): CC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2cccc(F)c2)cc1
InChIKey: PGBBZORGQALHAL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: IC50 Determination: The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following assay buffer (50 mM HEPES, 0.1 mg/mL BSA, 0.01% TritonX-100, 1 mM DTT). The assays were carried out in Costar 3694 EIA/RIA 96-Well Half Area, Flat Bottom, Black Polystyrene plates from Corning Incorporated. 1 μL of 100× inhibitor stock in DMSO was added to 79 μL of enzyme in assay buffer and the enzyme-inhibitor mixture was incubated for 10 minutes. The reaction was initiated by the addition of 20 μL of 10 μM UIVT3 substrate, a custom synthesized Förster resonance energy transfer substrate peptide with the following sequence: HilyteFluor488-ESARLQSGLRKAK-QXL520-NH2, producing final concentrations of 100 nM and 100 μM for the 3CLpro enzyme and UIVT3 substrate, respectively. The fluorescence intensity of the reaction was then measured over time as relative fluorescence units (RFUt) for a period of 10 minutes, using an excitation wavelength of 485 and bandwidth of 20 nm and monitoring emission at 528 and bandwidth of 20 nm using a BioTek Synergy H1 multimode microplate reader.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 578.65, ALogP 5.26, HBA 6, HBD 2, PSA 109.22, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C(C)(C)C)cc1
InChIKey: AJXIAISTEXNTHM-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 2019-nCoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 433.56, ALogP 4.41, HBA 4, HBD 2, PSA 90.98, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C(C)(C)C)cc1
InChIKey: AJXIAISTEXNTHM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: IC50 Determination: The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following assay buffer (50 mM HEPES, 0.1 mg/mL BSA, 0.01% TritonX-100, 1 mM DTT). The assays were carried out in Costar 3694 EIA/RIA 96-Well Half Area, Flat Bottom, Black Polystyrene plates from Corning Incorporated. 1 μL of 100× inhibitor stock in DMSO was added to 79 μL of enzyme in assay buffer and the enzyme-inhibitor mixture was incubated for 10 minutes. The reaction was initiated by the addition of 20 μL of 10 μM UIVT3 substrate, a custom synthesized Förster resonance energy transfer substrate peptide with the following sequence: HilyteFluor488-ESARLQSGLRKAK-QXL520-NH2, producing final concentrations of 100 nM and 100 μM for the 3CLpro enzyme and UIVT3 substrate, respectively. The fluorescence intensity of the reaction was then measured over time as relative fluorescence units (RFUt) for a period of 10 minutes, using an excitation wavelength of 485 and bandwidth of 20 nm and monitoring emission at 528 and bandwidth of 20 nm using a BioTek Synergy H1 multimode microplate reader.
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 433.56, ALogP 4.41, HBA 4, HBD 2, PSA 90.98, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OC[C@H](N(C)C)[C@H]32)cc1
InChIKey: GCBYFJIPPYEMBR-RXQXDSFGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 605.75, ALogP 2.34, HBA 9, HBD 2, PSA 126.87, QED 0.35
Compound (SMILES): CCN(CC)[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@@H]21
InChIKey: XAEGUOLENLYQPN-RWIUVVJRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 633.81, ALogP 3.12, HBA 9, HBD 2, PSA 126.87, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OC[C@H](N)[C@H]32)cc1
InChIKey: UMDFINYEJULCAJ-HNXVLALESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 577.7, ALogP 1.74, HBA 9, HBD 3, PSA 149.65, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OC[C@H](NC(=O)OC(C)(C)C)[C@H]32)cc1
InChIKey: ZWJFYBWRDFXYAE-YKDYVCSNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 677.82, ALogP 3.3, HBA 10, HBD 3, PSA 161.96, QED 0.29
Compound (SMILES): COC(=O)N[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@@H]21
InChIKey: PSQWVVVMNRVUFI-HJCZHRQASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 635.74, ALogP 2.14, HBA 10, HBD 3, PSA 161.96, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OC[C@H](N(C)C(=O)OC(C)(C)C)[C@H]32)cc1
InChIKey: OEJFCUWTVNZGJI-RWIUVVJRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 691.84, ALogP 3.65, HBA 10, HBD 2, PSA 153.17, QED 0.32
Compound (SMILES): CCN(C(=O)OC(C)(C)C)[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@@H]21
InChIKey: CWBMLTUGPJYFNV-FZCPHSFBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 705.87, ALogP 4.04, HBA 10, HBD 2, PSA 153.17, QED 0.29
Compound (SMILES): CCN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@@H]21
InChIKey: GGTBWSHAZPXYLQ-RXQXDSFGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 605.75, ALogP 2.39, HBA 9, HBD 3, PSA 135.66, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)C(c1cncnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: RGTAGKJDOAAYRH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.54, ALogP 4.67, HBA 5, HBD 1, PSA 88.33, QED 0.63
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: PJGIZSKNZNTQMF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.46, ALogP 4.53, HBA 6, HBD 2, PSA 98.72, QED 0.42
Compound (SMILES): CNc1ncc(C#Cc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)cn1
InChIKey: FEYMWTKZTZABTA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.49, ALogP 4.99, HBA 6, HBD 2, PSA 84.73, QED 0.39
Compound (SMILES): CCNc1ncc(C#Cc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)cn1
InChIKey: JBPBNXCKEHXPOS-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 504.52, ALogP 5.38, HBA 6, HBD 2, PSA 84.73, QED 0.36
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC(C)C)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: FXYAYKHUOYATRN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 518.54, ALogP 5.77, HBA 6, HBD 2, PSA 84.73, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC5CC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: IZPYRHJDUKTQPR-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 516.53, ALogP 5.52, HBA 6, HBD 2, PSA 84.73, QED 0.34
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NCCO)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: VWCSBXLDSKERLY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 520.52, ALogP 4.35, HBA 7, HBD 3, PSA 104.96, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC5CCCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: JMMFXXPAQAEXJE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 558.61, ALogP 6.69, HBA 6, HBD 2, PSA 84.73, QED 0.27
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC(C)(C)C)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: IQIXKGNNKIOWHL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 532.57, ALogP 6.16, HBA 6, HBD 2, PSA 84.73, QED 0.31
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(Nc5ccccc5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DXELIKRBLYYPBN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 552.56, ALogP 6.69, HBA 6, HBD 2, PSA 84.73, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N5CCCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: BCUJRVQSIFNOKH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 544.58, ALogP 5.94, HBA 6, HBD 1, PSA 75.94, QED 0.32
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N5CCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: RYRJMKWBLGRMAT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.55, ALogP 5.55, HBA 6, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N5CCOCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: QJYIYSNZNFDPHG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 546.55, ALogP 4.79, HBA 7, HBD 1, PSA 85.17, QED 0.37
Compound (SMILES): Cc1ccc(-c2c[nH]c(C(C)(C)NCc3c[nH]c4ccccc34)n2)cc1
InChIKey: QLWJPUFIHVDQIC-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 344.46, ALogP 4.89, HBA 2, HBD 3, PSA 56.5, QED 0.48
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4c[nH]c5ccccc45)CC3)n2)cc1
InChIKey: YNRKQRWGWYIIFE-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 342.45, ALogP 4.65, HBA 2, HBD 3, PSA 56.5, QED 0.49
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4c[nH]c5ccccc45)CCC3)n2)cc1
InChIKey: YXMKBKUMFZIOMD-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.47, ALogP 5.04, HBA 2, HBD 3, PSA 56.5, QED 0.47
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4c[nH]c5ccccc45)CCCC3)n2)cc1
InChIKey: WJMWCEVTCGQIMM-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.5, ALogP 5.43, HBA 2, HBD 3, PSA 56.5, QED 0.44
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4c[nH]c5ccccc45)CCCCC3)n2)cc1
InChIKey: ICHMRTHKTZKKRB-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 384.53, ALogP 5.82, HBA 2, HBD 3, PSA 56.5, QED 0.41
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4c[nH]c5ccccc45)CCNCC3)n2)cc1
InChIKey: KYHOGGVQZKNFOZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.52, ALogP 4.23, HBA 3, HBD 4, PSA 68.53, QED 0.42
Compound (SMILES): c1ccc(-c2c[nH]c(C3(NCc4c[nH]c5ccccc45)CCCC3)n2)cc1
InChIKey: DCVMBWUHXHBEKW-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.47, ALogP 5.12, HBA 2, HBD 3, PSA 56.5, QED 0.46
Compound (SMILES): Fc1ccc(-c2c[nH]c(C3(NCc4c[nH]c5ccccc45)CCCC3)n2)cc1
InChIKey: KLBYPOBQAKMCRH-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 374.46, ALogP 5.26, HBA 2, HBD 3, PSA 56.5, QED 0.45
Compound (SMILES): c1ccc(-c2ccc(-c3c[nH]c(C4(NCc5c[nH]c6ccccc56)CCCC4)n3)cc2)cc1
InChIKey: WAJZLDRYOPSXBF-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.57, ALogP 6.78, HBA 2, HBD 3, PSA 56.5, QED 0.28
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4cn(C)c5ccccc45)CCCC3)n2)cc1
InChIKey: FTHGZSXFIABQAZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 384.53, ALogP 5.44, HBA 3, HBD 2, PSA 45.64, QED 0.48
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCCc4c[nH]c5ccccc45)CCCC3)n2)cc1
InChIKey: DPBDVQWMJDWNNR-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.53, ALogP 5.47, HBA 2, HBD 3, PSA 56.5, QED 0.41
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4c[nH]c5cccnc45)CCCC3)n2)cc1
InChIKey: STKMQDGJMIPNSB-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.49, ALogP 4.82, HBA 3, HBD 3, PSA 69.39, QED 0.47
Compound (SMILES): COc1cccc2c(CNC3(c4nc(-c5ccc(C)cc5)c[nH]4)CCCC3)c[nH]c12
InChIKey: PWCGBMBEZDCAFY-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 400.53, ALogP 5.43, HBA 3, HBD 3, PSA 65.73, QED 0.4
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4cc5ccccc5[nH]4)CCCC3)n2)cc1
InChIKey: MLPVEEUHZPMLTR-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 370.5, ALogP 5.43, HBA 2, HBD 3, PSA 56.5, QED 0.44
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4ccccc4)CCCC3)n2)cc1
InChIKey: XEVOIRXAQCTFIK-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 331.46, ALogP 4.94, HBA 2, HBD 2, PSA 40.71, QED 0.69
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCCc4ccccc4)CCCC3)n2)cc1
InChIKey: KDAMJWRXYBQXKU-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 345.49, ALogP 4.99, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCCCc4ccccc4)CCCC3)n2)cc1
InChIKey: GVISUBQWLGSANK-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 359.52, ALogP 5.38, HBA 2, HBD 2, PSA 40.71, QED 0.56
Compound (SMILES): CCCNC1(c2nc(-c3ccc(C)cc3)c[nH]2)CCCC1
InChIKey: BXFGCHQDHKTHNW-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 283.42, ALogP 4.15, HBA 2, HBD 2, PSA 40.71, QED 0.86
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCCC(C)(C)C)CCCC3)n2)cc1
InChIKey: NCPGWDDDGHUNDT-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 325.5, ALogP 5.18, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCCC(F)(F)F)CCCC3)n2)cc1
InChIKey: UIRBGYZDUXIKMY-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.39, ALogP 4.7, HBA 2, HBD 2, PSA 40.71, QED 0.83
Compound (SMILES): COc1ccc(CNC2(c3nc(-c4ccc(C)cc4)c[nH]3)CCCC2)cc1
InChIKey: WMWUQTXOEORCTN-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 361.49, ALogP 4.95, HBA 3, HBD 2, PSA 49.94, QED 0.65
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4ccc(Cl)cc4)CCCC3)n2)cc1
InChIKey: AUJYURRKRHYKNA-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 365.91, ALogP 5.6, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4ccc(C(F)(F)F)cc4)CCCC3)n2)cc1
InChIKey: HSEHHAJIUJZAMI-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 399.46, ALogP 5.96, HBA 2, HBD 2, PSA 40.71, QED 0.56
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4ccc(F)cc4)CCCC3)n2)cc1
InChIKey: UANBTSIKTWBDFI-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 349.45, ALogP 5.08, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4cccc(F)c4)CCCC3)n2)cc1
InChIKey: JUPSXCNVLALBFD-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 349.45, ALogP 5.08, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4ccncc4)CCCC3)n2)cc1
InChIKey: YYBRXJPSUBKFGG-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 332.45, ALogP 4.34, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4cncnc4)CCCC3)n2)cc1
InChIKey: ZLOOMTUKQUHEKI-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 333.44, ALogP 3.73, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): COC(=O)c1ccc(CNC2(c3nc(-c4ccc(C)cc4)c[nH]3)CCCC2)cc1
InChIKey: VSYDVKPQRZZGIU-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 389.5, ALogP 4.73, HBA 4, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4ccc(-c5ccccc5)cc4)CCCC3)n2)cc1
InChIKey: URLKHZPSVKVUOF-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 407.56, ALogP 6.61, HBA 2, HBD 2, PSA 40.71, QED 0.38
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4ccc5ncccc5c4)CCCC3)n2)cc1
InChIKey: ZOTZPKYIRMXEJK-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.51, ALogP 5.49, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCC4CCCCC4)CCCC3)n2)cc1
InChIKey: HVFARNUHQAWEEP-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 337.51, ALogP 5.32, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCC4CCOCC4)CCCC3)n2)cc1
InChIKey: JBKWSUCULYSHFH-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.48, ALogP 4.17, HBA 3, HBD 2, PSA 49.94, QED 0.86
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4cnn(C)c4)CCCC3)n2)cc1
InChIKey: VWRWNNAPCOOXIS-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 335.46, ALogP 3.68, HBA 4, HBD 2, PSA 58.53, QED 0.75
Compound (SMILES): CCn1cncc1CNC1(c2nc(-c3ccc(C)cc3)c[nH]2)CCCC1
InChIKey: RYOPJUGGAJMRGA-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SSTR3 expressed in CHO cells assessed as intracellular cAMP level after 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 349.48, ALogP 4.16, HBA 4, HBD 2, PSA 58.53, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2Cc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3C2)cc1
InChIKey: MKXWCSGELYEECH-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 467.57, ALogP 5.47, HBA 3, HBD 2, PSA 78.51, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2Cc3ccc(S(=O)(=O)Nc4ccc(F)cc4F)cc3C2)cc1
InChIKey: FISXMHPAMIWRLI-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 485.56, ALogP 5.61, HBA 3, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2Cc3ccc(S(=O)(=O)Nc4ccc(F)cc4Cl)cc3C2)cc1
InChIKey: ZUVVIQMSRJCLSZ-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 502.01, ALogP 6.13, HBA 3, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): CCc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Nc1ccc(C(C)(C)C)cc1)C2
InChIKey: MLYLABCLSXJCQN-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 495.62, ALogP 6.03, HBA 3, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): COc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Nc1ccc(C(C)(C)C)cc1)C2
InChIKey: BMKQGGFEZQEHAA-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 497.59, ALogP 5.48, HBA 4, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): CCOc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Nc1ccc(C(C)(C)C)cc1)C2
InChIKey: HHJXTKVAIKQFLW-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 511.62, ALogP 5.87, HBA 4, HBD 2, PSA 87.74, QED 0.43
Compound (SMILES): CCCOc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Nc1ccc(C(C)(C)C)cc1)C2
InChIKey: BPHOUHRRPZERQI-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 525.65, ALogP 6.26, HBA 4, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c(OC)c1
InChIKey: XIGBIOBQRBOYIG-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 509.63, ALogP 5.35, HBA 5, HBD 2, PSA 96.97, QED 0.47
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c(F)c1
InChIKey: GQLKMXITVGKKIC-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 497.59, ALogP 5.48, HBA 4, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c(F)c1
InChIKey: LUJKHRHCGQVVAQ-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 511.62, ALogP 5.87, HBA 4, HBD 2, PSA 87.74, QED 0.43
Compound (SMILES): CCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c(F)c1
InChIKey: JLIGIWZNIGGFNJ-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 525.65, ALogP 6.26, HBA 4, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): CCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c(F)c1
InChIKey: OYROAJMRGLCXAU-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 539.67, ALogP 6.65, HBA 4, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): CCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c(F)c1
InChIKey: HCLVCLSUVTYAOF-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 553.7, ALogP 7.04, HBA 4, HBD 2, PSA 87.74, QED 0.28