lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(S(=O)(=O)N2CCCCC2)cc(C(=O)NCc2ccco2)c1O
InChIKey: LDZTXRQOSQYHCV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.45, ALogP 2.1, HBA 6, HBD 2, PSA 109.08, QED 0.78
Compound (SMILES): Nc1cccc(C(=O)NCc2ccco2)c1O
InChIKey: TVVPYGMHJJGHJJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 1.5, HBA 4, HBD 3, PSA 88.49, QED 0.55
Compound (SMILES): O=C1NC(=O)c2cc(Oc3ccccc3)ccc21
InChIKey: ADMMGQSIWCCWJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 239.23, ALogP 2.36, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C1NC(=O)c2cc(OCCc3ccccc3)ccc21
InChIKey: RSQYUPDAQKZEBV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.28, ALogP 2.19, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C1NC(=O)c2cc(OCCCc3ccccc3)ccc21
InChIKey: NQNQRKGZTABJES-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 281.31, ALogP 2.58, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=C1NC(=O)c2cc(OC/C=C/c3ccccc3)ccc21
InChIKey: SITDERYOLJDQJU-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.3, ALogP 2.66, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C1NC(=O)c2cc(Oc3ccc4ccccc4c3)ccc21
InChIKey: LJIDRSSMLXMFEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 289.29, ALogP 3.52, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): O=C1NC(=O)c2cc(OCc3ccc(Br)cc3)ccc21
InChIKey: SSWJTFOQGGAJRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 332.15, ALogP 2.91, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C1NC(=O)c2cc(OCCc3ccc(Br)cc3)ccc21
InChIKey: FZLABZBYOPZOON-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 346.18, ALogP 2.95, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=C1NC(=O)c2cc(Oc3ccc(Br)cc3)ccc21
InChIKey: KOIGZNDZLGPWOL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 318.13, ALogP 3.13, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CCOC(=O)C1=C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1.O=C(O)C(F)(F)F
InChIKey: JZKONDKDLRXCDR-VTSRNBTQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/WSN/1933 (H1N1) virus neuraminidase N1 using MUNANA substrate by fluorimetric assay
Measurement: IC50 = 1952 nM (pChEMBL 5.710000038146973)
Descriptors: MW 360.37, ALogP -3.1, HBA 8, HBD 7, PSA 187.22, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)OCCCOC(=O)c2ccc3ccccc3c2O)=C[C@@H]1NC(=N)N
InChIKey: HZZSGKZCAWBAJY-QAFZHGILSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/WSN/1933 (H1N1) virus neuraminidase N1 using MUNANA substrate by fluorimetric assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 560.56, ALogP -1.01, HBA 11, HBD 8, PSA 233.75, QED 0.07
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1.O=C(O)C(F)(F)F
InChIKey: BTRRHSGFQXFQFR-ONAKXNSWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/WSN/1933 (H1N1) virus neuraminidase N1 using MUNANA substrate by fluorimetric assay
Measurement: IC50 = 5158 nM (pChEMBL 5.289999961853027)
Descriptors: MW 354.45, ALogP 0.81, HBA 5, HBD 4, PSA 126.53, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)OCCCOC(=O)c2ccc3ccccc3c2O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: OXCMWNOFPUTYNN-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/WSN/1933 (H1N1) virus neuraminidase N1 using MUNANA substrate by fluorimetric assay
Measurement: IC50 = 23367 nM (pChEMBL 4.630000114440918)
Descriptors: MW 554.64, ALogP 2.9, HBA 8, HBD 5, PSA 173.06, QED 0.11
Compound (SMILES): CCCCCCCCn1cc[n+](C(c2ccccc2)c2ccccc2)c1.[Br-]
InChIKey: QZKIQUBWHUWMEC-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 347.53, ALogP 5.77, HBA 1, HBD 0, PSA 8.81, QED 0.32
Compound (SMILES): CCCCCCCCCCn1cc[n+](C(c2ccccc2)c2ccccc2)c1.[Br-]
InChIKey: VLMNZZLAYCAJED-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 375.58, ALogP 6.55, HBA 1, HBD 0, PSA 8.81, QED 0.25
Compound (SMILES): CCCCCCCCCCCCn1cc[n+](C(c2ccccc2)c2ccccc2)c1.[Br-]
InChIKey: LJSUZUZINPTSIQ-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 403.63, ALogP 7.33, HBA 1, HBD 0, PSA 8.81, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCn1cc[n+](C(c2ccccc2)c2ccccc2)c1.[Br-]
InChIKey: LVDJOFKKPTWJHT-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 431.69, ALogP 8.11, HBA 1, HBD 0, PSA 8.81, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCCn1cc[n+](C(c2ccccc2)c2ccccc2)c1.[Br-]
InChIKey: GFHNKYALNPUGCK-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 459.74, ALogP 8.89, HBA 1, HBD 0, PSA 8.81, QED 0.13
Compound (SMILES): CCCCCCn1cc[n+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1.[Br-]
InChIKey: IRKLJMPQXZFBIZ-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 388.36, ALogP 6.3, HBA 1, HBD 0, PSA 8.81, QED 0.32
Compound (SMILES): CCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1.[Br-]
InChIKey: SYRGQHBDAGIAEE-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 416.42, ALogP 7.08, HBA 1, HBD 0, PSA 8.81, QED 0.25
Compound (SMILES): CCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1.[Br-]
InChIKey: CQWDAEVXPNDXOF-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 444.47, ALogP 7.86, HBA 1, HBD 0, PSA 8.81, QED 0.2
Compound (SMILES): CCCCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1.[Br-]
InChIKey: WKZCLEYFXINSJV-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 472.52, ALogP 8.64, HBA 1, HBD 0, PSA 8.81, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1.[Br-]
InChIKey: IMEXVYYJKXKIFM-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 500.58, ALogP 9.42, HBA 1, HBD 0, PSA 8.81, QED 0.14
Compound (SMILES): CCCCCCn1cc[n+](C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-]
InChIKey: HWIAABMRFUTRLY-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 457.25, ALogP 7.61, HBA 1, HBD 0, PSA 8.81, QED 0.24
Compound (SMILES): CCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-]
InChIKey: LUUXNIUZXBMVEW-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 485.31, ALogP 8.39, HBA 1, HBD 0, PSA 8.81, QED 0.2
Compound (SMILES): CCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-]
InChIKey: KHUNMTRAIIQZRS-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 513.36, ALogP 9.17, HBA 1, HBD 0, PSA 8.81, QED 0.17
Compound (SMILES): CCCCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-]
InChIKey: LBHJDVCRUWFVOU-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 541.41, ALogP 9.95, HBA 1, HBD 0, PSA 8.81, QED 0.14
Compound (SMILES): CCCCCCCCn1cc[n+](C2c3ccccc3-c3ccccc32)c1.[Br-]
InChIKey: VJMXXSHAGQVGLX-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 345.51, ALogP 5.75, HBA 1, HBD 0, PSA 8.81, QED 0.28
Compound (SMILES): CCCCCCCCCCn1cc[n+](C2c3ccccc3-c3ccccc32)c1.[Br-]
InChIKey: WBLSVOMPXFBMAI-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.56, ALogP 6.53, HBA 1, HBD 0, PSA 8.81, QED 0.22
Compound (SMILES): CCCCCCCCCCCCn1cc[n+](C2c3ccccc3-c3ccccc32)c1.[Br-]
InChIKey: GNIKNOAPGXNRNF-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.62, ALogP 7.31, HBA 1, HBD 0, PSA 8.81, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCn1cc[n+](C2c3ccccc3-c3ccccc32)c1.[Br-]
InChIKey: WMQLJUYNOGOWFD-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.67, ALogP 8.09, HBA 1, HBD 0, PSA 8.81, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCn1cc[n+](C2c3ccccc3-c3ccccc32)c1.[Br-]
InChIKey: GOEKAUIEQMXANM-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 457.73, ALogP 8.88, HBA 1, HBD 0, PSA 8.81, QED 0.12
Compound (SMILES): CCCCCCCCn1cc[n+](C2CCCC2)c1.[Br-]
InChIKey: ITEYLFIQNRBFAY-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 249.42, ALogP 4.25, HBA 1, HBD 0, PSA 8.81, QED 0.48
Compound (SMILES): CCCCCCCCCCn1cc[n+](C2CCCC2)c1.[Br-]
InChIKey: PGOFZNKSENDLOC-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 277.48, ALogP 5.03, HBA 1, HBD 0, PSA 8.81, QED 0.42
Compound (SMILES): CCCCCCCCCCCCn1cc[n+](C2CCCC2)c1.[Br-]
InChIKey: ZYSGLPAQQGGJNC-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 305.53, ALogP 5.81, HBA 1, HBD 0, PSA 8.81, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCn1cc[n+](C2CCCC2)c1.[Br-]
InChIKey: FHFRGTIHQXVIJK-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 333.58, ALogP 6.59, HBA 1, HBD 0, PSA 8.81, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCCn1cc[n+](C2CCCC2)c1.[Br-]
InChIKey: XZRGFDIYVBCFIO-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 361.64, ALogP 7.37, HBA 1, HBD 0, PSA 8.81, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCCCn1cc[n+](C2CCCC2)c1.[Br-]
InChIKey: XFWFEVLJKQNCBF-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 389.69, ALogP 8.15, HBA 1, HBD 0, PSA 8.81, QED 0.18
Compound (SMILES): CC1=C(C(=O)Nc2ccccn2)C(c2ccc[nH]2)C(C(=O)Nc2ccccn2)=C(C)N1
InChIKey: JDIWURSNQOTKKY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition of NEM-GS-induced vanadate-sensitive ATPase activity measured by generation of inorganic phosphate by spectrophotometry in presence of glutathione
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.47, ALogP 3.32, HBA 5, HBD 4, PSA 111.8, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)cc1.O=C(O)C(=O)O
InChIKey: MIIWNSAITKEWFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 409.53, ALogP 3.56, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)cc2N1
InChIKey: IVZXOPVQHVASGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 2604 nM (pChEMBL 5.579999923706055)
Descriptors: MW 428.96, ALogP 4.37, HBA 4, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2N1
InChIKey: CTSJCHPMCFSUCT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 434.54, ALogP 3.71, HBA 5, HBD 2, PSA 79.36, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)cc2N1
InChIKey: IGTGIWKFSOWMLW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 468.99, ALogP 4.36, HBA 5, HBD 2, PSA 79.36, QED 0.5
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)C1=O.O=C(O)C(=O)O
InChIKey: YXMSXMWVHDQMGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 462.59, ALogP 3.5, HBA 5, HBD 1, PSA 65.12, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIKey: XMAQYICGLYMYIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 409.53, ALogP 3.56, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4OCCF)CC3)cc2N1
InChIKey: YLJIJIFCXUKGQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 441.55, ALogP 3.9, HBA 5, HBD 1, PSA 54.04, QED 0.57
Compound (SMILES): COc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: YAMSIQVALMIIBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.56, ALogP 3.57, HBA 6, HBD 1, PSA 63.27, QED 0.6
Compound (SMILES): COc1cc(C)ccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIKey: KQNQOTGDSHLFFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 423.56, ALogP 3.87, HBA 5, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1.O=C(O)C(=O)O
InChIKey: BITBPPPUNYZRQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 407.51, ALogP 3.52, HBA 5, HBD 1, PSA 57.8, QED 0.58
Compound (SMILES): O=C(O)C(=O)O.O=c1ccc2ccc(OCCCCN3CCN(c4ccccc4OCCF)CC3)cc2[nH]1
InChIKey: ZCBLWYILSKSBSX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 439.53, ALogP 3.86, HBA 5, HBD 1, PSA 57.8, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIKey: UFGVHSPYWZFNRU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 395.5, ALogP 3.17, HBA 5, HBD 1, PSA 54.04, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3ccc(=O)[nH]c3c2)CC1.O=C(O)C(=O)O
InChIKey: YPWNLOVFNNBHHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 393.49, ALogP 3.13, HBA 5, HBD 1, PSA 57.8, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIKey: BSQSMXVIPTXAJP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 423.56, ALogP 3.95, HBA 5, HBD 1, PSA 54.04, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCCOc2ccc3ccc(=O)[nH]c3c2)CC1.O=C(O)C(=O)O
InChIKey: OVVNJUUHCQQGMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 421.54, ALogP 3.91, HBA 5, HBD 1, PSA 57.8, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(c(N)nn4C)c(=O)[nH]3)cc2)CC1
InChIKey: VLEQHZKBZRDDGS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAPK2 by microfluidic mobility shift assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 338.42, ALogP 1.26, HBA 6, HBD 2, PSA 83.18, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3sccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: RVXCIEHBPGXXQK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.46, ALogP 5.17, HBA 7, HBD 1, PSA 86.11, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: JSDFIHRUQVWHKK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 552.56, ALogP 6.83, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): COc1ccc(-c2csc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4F)c23)cc1
InChIKey: IWBCSBLGBURCQH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 582.59, ALogP 6.84, HBA 8, HBD 1, PSA 95.34, QED 0.22
Compound (SMILES): Cc1ccc(-c2csc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4F)c23)s1
InChIKey: GWHMDUIJNXXDEB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 572.62, ALogP 7.2, HBA 8, HBD 1, PSA 86.11, QED 0.23
Compound (SMILES): COc1ccc(-c2csc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4F)c23)cc1OC
InChIKey: NVNYFKPAWYTGAX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 612.61, ALogP 6.85, HBA 9, HBD 1, PSA 104.57, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccc(C(F)(F)F)cc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: SRIFBRWAUXUFEW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 = 190.8 nM (pChEMBL 6.71999979019165)
Descriptors: MW 620.56, ALogP 7.85, HBA 7, HBD 1, PSA 86.11, QED 0.19
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccc(F)cc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: JSLVIFDEVJOOJV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 570.55, ALogP 6.97, HBA 7, HBD 1, PSA 86.11, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccc(F)c(F)c4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: STFIWVGSGVAQOC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 588.54, ALogP 7.11, HBA 7, HBD 1, PSA 86.11, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3sc(-c4ccccc4)cc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: XOIQYXHTGLCEPU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.56, ALogP 6.83, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCC4)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: CSFBGAIYUSFRKJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.53, ALogP 5.65, HBA 7, HBD 1, PSA 86.11, QED 0.33
Compound (SMILES): Cc1nc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c2c3c(sc2n1)CCCC3
InChIKey: YGVFBJKYVYYERJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.58, ALogP 6.35, HBA 7, HBD 1, PSA 86.11, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCCCC4)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: XJQOUVXKUATEHX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.58, ALogP 6.43, HBA 7, HBD 1, PSA 86.11, QED 0.26
Compound (SMILES): Cc1coc2ncnc(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c12
InChIKey: LBOSDQIRNSVLLV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.42, ALogP 5, HBA 7, HBD 1, PSA 99.25, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3occ(-c4ccccc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: ZBOOSARUPNPEOE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 536.49, ALogP 6.36, HBA 7, HBD 1, PSA 99.25, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3occ(-c4cccs4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: ZKZHOGWAMQKQCY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.52, ALogP 6.43, HBA 8, HBD 1, PSA 99.25, QED 0.26
Compound (SMILES): Cc1nc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c2c(-c3cccs3)coc2n1
InChIKey: BASLSTLBRAOYQA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.55, ALogP 6.73, HBA 8, HBD 1, PSA 99.25, QED 0.24
Compound (SMILES): CSc1nc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c2c(-c3ccccc3)coc2n1
InChIKey: GMRQSICJBGWEQQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.59, ALogP 7.09, HBA 8, HBD 1, PSA 99.25, QED 0.16
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3occ(-c4ccc(F)cc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: YPSPRDOJXOCMOD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 554.48, ALogP 6.5, HBA 7, HBD 1, PSA 99.25, QED 0.25
Compound (SMILES): CS(=O)(=O)c1nc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c2c(-c3ccccc3)coc2n1
InChIKey: WGYKCUNMUKZZMO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.59, ALogP 5.77, HBA 9, HBD 1, PSA 133.39, QED 0.22
Compound (SMILES): [N-]=[N+]=Nc1nc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c2c(-c3ccccc3)coc2n1
InChIKey: SGFYKKOERCTKLP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.51, ALogP 7.31, HBA 8, HBD 1, PSA 148.01, QED 0.12
Compound (SMILES): COc1nc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c2c(-c3ccccc3)coc2n1
InChIKey: AMBKZDTWFRMRJG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.52, ALogP 6.37, HBA 8, HBD 1, PSA 108.48, QED 0.24
Compound (SMILES): CCCCC/C=C/c1c(O)cc(CC=C(C)C)c(O)c1CO
InChIKey: DLFLMSMGNSXYFJ-CMDGGOBGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 304.43, ALogP 4.69, HBA 3, HBD 3, PSA 60.69, QED 0.37
Compound (SMILES): CCCCC/C=C/c1c(O)cc(CC=C(C)C)c2c1CC(O)O2
InChIKey: GWSQXMVDKLYNRT-CMDGGOBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]nor-Binaltorphimine from human kappa opioid receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 316.44, ALogP 4.75, HBA 3, HBD 2, PSA 49.69, QED 0.56
Compound (SMILES): CCCCC/C=C/c1c(O)cc(CC=C(C)C)c(O)c1C=O
InChIKey: FYGPFTSGVSZKAJ-CMDGGOBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 302.41, ALogP 5.01, HBA 3, HBD 2, PSA 57.53, QED 0.31
Compound (SMILES): C/C=C/C=C/C=C/c1c(O)cc(CC=C(C)C)c(O)c1C=O
InChIKey: ZKBCBIRBLMTSPC-ZAJAATJQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO-K1 cells after 90 mins by scintillation counting
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 298.38, ALogP 4.56, HBA 3, HBD 2, PSA 57.53, QED 0.35
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)[C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: IYHGEKFCMCXIEF-AIQQMPNKSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17Beta-HSD3 expressed in intact HEK293 cells assessed as transformation of [14C]-4-androstene-3,17-dione into [14C]-testosterone in presence of NADPH after 1 hr incubation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 624.81, ALogP 6.13, HBA 5, HBD 1, PSA 77.92, QED 0.44
Compound (SMILES): CCCCc1nc(Cl)c(/C=C/C(=O)c2ccc3sc4ccccc4c3c2)n1C
InChIKey: QJIBRGNYUJUGAB-VAWYXSNFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE assessed as reduction in hippuryl-histidyl-leucine substrate by colorimetric assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 408.95, ALogP 6.68, HBA 4, HBD 0, PSA 34.89, QED 0.26
Compound (SMILES): CCCCc1nc(Cl)c(/C=C/C(=O)c2ccc[nH]2)n1C
InChIKey: OSKFIQFXITUYGV-CMDGGOBGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE assessed as reduction in hippuryl-histidyl-leucine substrate by colorimetric assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 291.78, ALogP 3.64, HBA 3, HBD 1, PSA 50.68, QED 0.65
Compound (SMILES): CCCCc1nc(Cl)c(/C=C/C(=O)c2ccc(Cl)s2)n1C
InChIKey: GTFCEOMPBYCRNC-VOTSOKGWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE assessed as reduction in hippuryl-histidyl-leucine substrate by colorimetric assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 343.28, ALogP 5.03, HBA 4, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): Cc1ccccc1-c1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: BJPSYXYPEVLQMU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as conversion of L-citrulline to L-arginine incubated for 30 mins by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 294.31, ALogP 3.48, HBA 5, HBD 0, PSA 57.38, QED 0.72
Compound (SMILES): COc1cc(-c2nnc(-c3ccc4c(c3)OCCO4)o2)cc(OC)c1OC
InChIKey: VJVNWOXVWGOQNF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as conversion of L-citrulline to L-arginine incubated for 30 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 370.36, ALogP 3.2, HBA 8, HBD 0, PSA 85.07, QED 0.68
Compound (SMILES): C(=C/c1nnc(-c2ccc3c(c2)OCCO3)o1)\c1ccccc1
InChIKey: JMZPOQKXFUVCCN-RMKNXTFCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as conversion of L-citrulline to L-arginine incubated for 30 mins by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 306.32, ALogP 3.68, HBA 5, HBD 0, PSA 57.38, QED 0.74
Compound (SMILES): c1cncc(-c2nnc(-c3ccc4c(c3)OCCO4)o2)c1
InChIKey: NOSXUGLCYACDDI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as conversion of L-citrulline to L-arginine incubated for 30 mins by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 281.27, ALogP 2.57, HBA 6, HBD 0, PSA 70.27, QED 0.72
Compound (SMILES): c1ccc(-c2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: RFMADOSBDOVUJC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as conversion of L-citrulline to L-arginine incubated for 30 mins by scintillation counting
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 280.28, ALogP 3.17, HBA 5, HBD 0, PSA 57.38, QED 0.72
Compound (SMILES): Nc1c2c(=O)[nH]c(-c3ccccc3)cc2nn1-c1ccccc1
InChIKey: GDGRRDMNAXWFDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL by microfluidic mobility shift assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 302.34, ALogP 2.96, HBA 4, HBD 2, PSA 76.7, QED 0.6
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccccc1C
InChIKey: BRGCWZJREJZRAZ-RJCFZKRGSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Binding affinity to topoisomerase 1
Measurement: Kd = 0.296 nM (pChEMBL 9.529999732971191)
Descriptors: MW 465.51, ALogP 4.14, HBA 7, HBD 1, PSA 93.78, QED 0.32
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N\OCCCO
InChIKey: CVQKLXGHYMLEGZ-JSYGFIKFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Binding affinity to topoisomerase 1
Measurement: Kd = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 449.46, ALogP 1.81, HBA 9, HBD 2, PSA 123.24, QED 0.2
Compound (SMILES): C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CCl
InChIKey: PUHCBNQOZVVESC-PIJHPVSDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 511.06, ALogP 4.49, HBA 7, HBD 1, PSA 99.13, QED 0.22
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1
InChIKey: SJNMHXILDVKBPL-BEEMTZEWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 590.67, ALogP 3.38, HBA 11, HBD 0, PSA 144.03, QED 0.17
Compound (SMILES): C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1
InChIKey: TWZAPYCYRPQAOD-PIJHPVSDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 474.59, ALogP 4.29, HBA 7, HBD 0, PSA 91.43, QED 0.24
Compound (SMILES): CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@H]1CCC[C@]21CO1
InChIKey: DSTKFVXVQRVYIH-VQSMGOMNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 450.53, ALogP 2.32, HBA 8, HBD 1, PSA 111.66, QED 0.37
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1
InChIKey: CHIBTOSDROCERR-OEGSVNHNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 532.63, ALogP 3.83, HBA 9, HBD 0, PSA 117.73, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Oc2cc3ccccc3cc2Br)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: BZXXEWBDJLNOJL-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG using [alpha-32P]ADP-ribose polymers after 5 mins by TRAP assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 537.62, ALogP 8.31, HBA 3, HBD 2, PSA 58.56, QED 0.28
Compound (SMILES): Cc1ccc(C(C)C)c(Br)c1Oc1ccc(Cl)cc1NC(=O)c1cc(Cl)cc(Br)c1O
InChIKey: GJPSQVOGDYUCQD-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG using [alpha-32P]ADP-ribose polymers after 5 mins by TRAP assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 588.12, ALogP 8.7, HBA 3, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: UOMPUZXCBIRZNV-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG using [alpha-32P]ADP-ribose polymers after 5 mins by TRAP assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 458.73, ALogP 7.55, HBA 3, HBD 2, PSA 58.56, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2)c(Cl)c1)c1cccc(Cl)c1O
InChIKey: ANRJUAUFZXEUPS-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG using [alpha-32P]ADP-ribose polymers after 5 mins by TRAP assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 424.28, ALogP 6.9, HBA 3, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2ccc3ccccc3c2)c(Cl)c1
InChIKey: ZCBPIBHPWHIERP-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG using [alpha-32P]ADP-ribose polymers after 5 mins by TRAP assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 417.85, ALogP 6.24, HBA 3, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)c1cc(Cl)cc(Cl)c1O
InChIKey: IUFBOKBIBSURKU-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG using [alpha-32P]ADP-ribose polymers after 5 mins by TRAP assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 424.28, ALogP 6.9, HBA 3, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2)c(F)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: CDQMZJSPCQGZOK-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG using [alpha-32P]ADP-ribose polymers after 5 mins by TRAP assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 442.27, ALogP 7.04, HBA 3, HBD 2, PSA 58.56, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2)c(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: SWZGRMXVEWBJQT-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG using [alpha-32P]ADP-ribose polymers after 5 mins by TRAP assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 492.28, ALogP 7.92, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): C[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)CN(CCC(CN1CCOCC1)OC(=O)C1CCCCC1)C(=O)O3
InChIKey: CGYRICHAQQTEDZ-ZBYLJULUSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17Beta-HSD3 expressed in intact HEK293 cells assessed as transformation of [14C]-4-androstene-3,17-dione into [14C]-testosterone in presence of NADPH after 1 hr incubation
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 612.85, ALogP 6, HBA 7, HBD 0, PSA 85.38, QED 0.33
Compound (SMILES): BrCc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: JKETVJMGOFYZGC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as conversion of L-citrulline to L-arginine incubated for 30 mins by scintillation counting
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.11, ALogP 2.4, HBA 5, HBD 0, PSA 57.38, QED 0.8