lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3ccc4ccncc4c3)nc3ccccn23)n1
InChIKey: JBJBXMVUMJDDMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by alpha screen assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 368.4, ALogP 3.37, HBA 8, HBD 2, PSA 106.91, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3ccc4cccnc4c3)nc3ccccn23)n1
InChIKey: HEVFJNSHEIITJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by alpha screen assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 368.4, ALogP 3.37, HBA 8, HBD 2, PSA 106.91, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3cccc4[nH]ncc34)nc3ccccn23)n1
InChIKey: VJDWLNYNYCCEMY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by alpha screen assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 357.38, ALogP 2.7, HBA 8, HBD 3, PSA 122.7, QED 0.45
Compound (SMILES): COc1ncc(Nc2nc3ccc(N4CCNCC4)cn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: QRUFDISOBAPRHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by alpha screen assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 450.48, ALogP 1.77, HBA 11, HBD 3, PSA 131.41, QED 0.41
Compound (SMILES): COc1ccc(Nc2nc3ccc(N4CCNCC4)cn3c2-c2nc(C)nc(N)n2)cn1
InChIKey: YBQVCLWCRGNXIX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by alpha screen assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 432.49, ALogP 1.63, HBA 11, HBD 3, PSA 131.41, QED 0.43
Compound (SMILES): COc1ncc(Nc2nc3ccc(N4CCN(C(C)C)CC4)cn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: OWFAMDTUROKDJB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by alpha screen assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 492.56, ALogP 2.89, HBA 11, HBD 2, PSA 122.62, QED 0.42
Compound (SMILES): COCCN1CCN(c2ccc3nc(Nc4cnc(OC)c(F)c4)c(-c4nc(C)nc(N)n4)n3c2)CC1
InChIKey: VVZXIPYMKVAZOT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by alpha screen assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 508.56, ALogP 2.13, HBA 12, HBD 2, PSA 131.85, QED 0.36
Compound (SMILES): COc1ccc(Nc2nc3ccc(N4CCN(C(=O)N(C)C)CC4)cn3c2-c2nc(C)nc(N)n2)cn1
InChIKey: WXJHQJVEUDYPFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by alpha screen assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 503.57, ALogP 2.03, HBA 11, HBD 2, PSA 142.93, QED 0.42
Compound (SMILES): COc1ncc(Nc2nc3ccc(N4CCN(C(=O)N(C)C)CC4)cn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: DSSCANDYWLGILC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by alpha screen assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 521.56, ALogP 2.17, HBA 11, HBD 2, PSA 142.93, QED 0.4
Compound (SMILES): COc1ccc(Nc2nc3ccc(C(C)(C)O)cn3c2-c2nc(C)nc(N)n2)cn1
InChIKey: DEOGGEOLSMKCSC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by alpha screen assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 406.45, ALogP 2.45, HBA 10, HBD 3, PSA 136.37, QED 0.46
Compound (SMILES): COc1ncc(Nc2nc3ccc(C(C)(C)O)cn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: IYNZEXDVRAZUPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by alpha screen assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.44, ALogP 2.59, HBA 10, HBD 3, PSA 136.37, QED 0.44
Compound (SMILES): CC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(Cl)cc1
InChIKey: FKXGJEHXPKPHJG-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 354.86, ALogP 5.23, HBA 4, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): CC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(F)cc1
InChIKey: FYPJUCQVAZECCH-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 338.41, ALogP 4.71, HBA 4, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccccc1O
InChIKey: BHJMUKWVLJGTKR-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 336.42, ALogP 4.28, HBA 5, HBD 1, PSA 52.9, QED 0.89
Compound (SMILES): CC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(O)cc1
InChIKey: CMIVPARBXQFKAI-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 336.42, ALogP 4.28, HBA 5, HBD 1, PSA 52.9, QED 0.89
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(C)N=C3Sc4ccccc4N32)cc1
InChIKey: QBKJDPTYMWIJCP-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 350.44, ALogP 4.58, HBA 5, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): CC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1cccc([N+](=O)[O-])c1
InChIKey: ONNKIDLZVAUSAN-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 365.41, ALogP 4.48, HBA 6, HBD 0, PSA 75.81, QED 0.59
Compound (SMILES): CC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc([N+](=O)[O-])cc1
InChIKey: XYZMQMWSIPWKPF-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 365.41, ALogP 4.48, HBA 6, HBD 0, PSA 75.81, QED 0.59
Compound (SMILES): CC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(N(C)C)cc1
InChIKey: WCPCRCAWSDQORR-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 363.49, ALogP 4.64, HBA 5, HBD 0, PSA 35.91, QED 0.8
Compound (SMILES): COc1cc(C2C(C(C)=O)=C(C)N=C3Sc4ccccc4N32)ccc1O
InChIKey: GJKGFROXICAQSH-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.44, ALogP 4.29, HBA 6, HBD 1, PSA 62.13, QED 0.88
Compound (SMILES): CCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccccc1Cl
InChIKey: LNGLOSYXMGMVEO-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 368.89, ALogP 5.62, HBA 4, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): CCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(Cl)cc1
InChIKey: GUFDTQQVJZARFG-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 368.89, ALogP 5.62, HBA 4, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): CCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(F)cc1
InChIKey: IFSUHMGUQFWOPR-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 352.43, ALogP 5.1, HBA 4, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): CCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccccc1O
InChIKey: HZGYGFNURSQMJX-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 350.44, ALogP 4.67, HBA 5, HBD 1, PSA 52.9, QED 0.87
Compound (SMILES): CCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(O)cc1
InChIKey: DTJBTSGUUZZGDW-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 350.44, ALogP 4.67, HBA 5, HBD 1, PSA 52.9, QED 0.87
Compound (SMILES): CCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(OC)cc1
InChIKey: JHXLSEUGSAVNSQ-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 364.47, ALogP 4.97, HBA 5, HBD 0, PSA 41.9, QED 0.77
Compound (SMILES): CCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1cccc([N+](=O)[O-])c1
InChIKey: YKTJCCFZQMXYFE-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 379.44, ALogP 4.87, HBA 6, HBD 0, PSA 75.81, QED 0.56
Compound (SMILES): CCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc([N+](=O)[O-])cc1
InChIKey: ZNVRZQSWGYGQHI-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.44, ALogP 4.87, HBA 6, HBD 0, PSA 75.81, QED 0.56
Compound (SMILES): CCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(N(C)C)cc1
InChIKey: OFHCBEVFAYMYJO-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 377.51, ALogP 5.03, HBA 5, HBD 0, PSA 35.91, QED 0.75
Compound (SMILES): CCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(O)c(OC)c1
InChIKey: WUHWTIYAPXHAFF-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 380.47, ALogP 4.68, HBA 6, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CCc1nc(Nc2nc3ccccc3s2)nc(C)c1C(C)=O
InChIKey: ZCHKNSORJMZOON-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.4, ALogP 3.9, HBA 6, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): N#Cc1ccc(Nc2nccc(NCc3ccccc3)n2)cc1
InChIKey: MLOCVODZBGTHFR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 301.35, ALogP 3.7, HBA 5, HBD 2, PSA 73.63, QED 0.75
Compound (SMILES): N#Cc1ccc(Nc2nccc(NCc3ccccc3Cl)n2)cc1
InChIKey: NFTOJSQFJKWPBJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 335.8, ALogP 4.36, HBA 5, HBD 2, PSA 73.63, QED 0.72
Compound (SMILES): N#Cc1ccc(Nc2nccc(NCc3cccc(Cl)c3)n2)cc1
InChIKey: UIMJDZAUFISWPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 335.8, ALogP 4.36, HBA 5, HBD 2, PSA 73.63, QED 0.72
Compound (SMILES): N#Cc1ccc(Nc2nccc(NCc3ccc(Cl)cc3)n2)cc1
InChIKey: MJPLPIUGKOHVQU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 335.8, ALogP 4.36, HBA 5, HBD 2, PSA 73.63, QED 0.72
Compound (SMILES): N#Cc1ccc(Nc2nccc(NCc3ccccc3Br)n2)cc1
InChIKey: NEBHLBAEPITUDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 380.25, ALogP 4.47, HBA 5, HBD 2, PSA 73.63, QED 0.68
Compound (SMILES): N#Cc1ccc(Nc2nccc(NCc3cccc(Br)c3)n2)cc1
InChIKey: PNHXTVWKZGVUSJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 380.25, ALogP 4.47, HBA 5, HBD 2, PSA 73.63, QED 0.68
Compound (SMILES): N#Cc1ccc(Nc2nccc(NCc3ccc(Br)cc3)n2)cc1
InChIKey: OACOGSCQKYRDSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 380.25, ALogP 4.47, HBA 5, HBD 2, PSA 73.63, QED 0.68
Compound (SMILES): N#Cc1ccc(Nc2nccc(NCc3ccccc3F)n2)cc1
InChIKey: LEOYYWVJQQAFPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 319.34, ALogP 3.84, HBA 5, HBD 2, PSA 73.63, QED 0.75
Compound (SMILES): N#Cc1ccc(Nc2nccc(NCc3cccc(F)c3)n2)cc1
InChIKey: VUYDSDDKXXDVBD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 319.34, ALogP 3.84, HBA 5, HBD 2, PSA 73.63, QED 0.75
Compound (SMILES): N#Cc1ccc(Nc2nccc(NCc3ccc(F)cc3)n2)cc1
InChIKey: WNNMCHUMSHBNJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 319.34, ALogP 3.84, HBA 5, HBD 2, PSA 73.63, QED 0.75
Compound (SMILES): Cc1ccc(CNc2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIKey: VOCHUPYGKFNXTA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 315.38, ALogP 4.01, HBA 5, HBD 2, PSA 73.63, QED 0.74
Compound (SMILES): COc1ccccc1CNc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: LVWCAAAJIKGPPE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 331.38, ALogP 3.71, HBA 6, HBD 2, PSA 82.86, QED 0.72
Compound (SMILES): COc1cccc(CNc2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIKey: PQHZDLWZDBGFLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 331.38, ALogP 3.71, HBA 6, HBD 2, PSA 82.86, QED 0.72
Compound (SMILES): COc1ccc(CNc2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIKey: LDLIAIRQRICQOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 331.38, ALogP 3.71, HBA 6, HBD 2, PSA 82.86, QED 0.72
Compound (SMILES): N#Cc1ccc(Nc2nccc(NCc3ccccc3C(F)(F)F)n2)cc1
InChIKey: MYVWCMFPBDWRFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 1541 nM (pChEMBL 5.809999942779541)
Descriptors: MW 369.35, ALogP 4.72, HBA 5, HBD 2, PSA 73.63, QED 0.68
Compound (SMILES): N#Cc1ccc(Nc2nccc(NCc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: FALWMVDCTFVSQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 369.35, ALogP 4.72, HBA 5, HBD 2, PSA 73.63, QED 0.68
Compound (SMILES): N#Cc1ccc(Nc2nccc(NCc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: RNSYNDAURDULIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 369.35, ALogP 4.72, HBA 5, HBD 2, PSA 73.63, QED 0.68
Compound (SMILES): Cc1ccc(CNc2ccnc(Nc3ccc(C#N)cc3)n2)cc1C
InChIKey: QLMYSNOBOJVFPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 329.41, ALogP 4.32, HBA 5, HBD 2, PSA 73.63, QED 0.73
Compound (SMILES): N#Cc1ccc(Nc2nccc(NCc3ccc(F)cc3F)n2)cc1
InChIKey: LNEUEUNCOYSMKB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 Reverse transcriptase p66/p51 using poly (rA)-oligo (dT) as template primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 337.33, ALogP 3.98, HBA 5, HBD 2, PSA 73.63, QED 0.74
Compound (SMILES): COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC
InChIKey: IJWHKIFJJYGLFL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.82, ALogP 3.82, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1ccc(-n2cnn3nc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC
InChIKey: USBJXXZMWWDHDE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 382.81, ALogP 3.22, HBA 7, HBD 0, PSA 70.65, QED 0.54
Compound (SMILES): COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)nc3c2=O)cc1OC
InChIKey: HEIDFIAUBSMMDH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 382.81, ALogP 3.22, HBA 7, HBD 0, PSA 70.65, QED 0.54
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCCN1CCCC1
InChIKey: GGKAJWOMSFBRSA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 464.95, ALogP 4.29, HBA 7, HBD 0, PSA 61, QED 0.41
Compound (SMILES): COc1cc(-n2cnn3nc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCCN1CCCC1
InChIKey: RROGKYWCMQVOCW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 465.94, ALogP 3.68, HBA 8, HBD 0, PSA 73.89, QED 0.41
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)nc3c2=O)ccc1OCCN1CCCC1
InChIKey: ZOKRNWQUAKWYOX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 465.94, ALogP 3.68, HBA 8, HBD 0, PSA 73.89, QED 0.41
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(O)C1CC1
InChIKey: HJNTUQUTZWHBEL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 451.91, ALogP 3.96, HBA 7, HBD 1, PSA 77.99, QED 0.46
Compound (SMILES): COc1cc(-n2cnn3nc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(O)C1CC1
InChIKey: DXLNSICNAKMOOX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.9, ALogP 3.36, HBA 8, HBD 1, PSA 90.88, QED 0.46
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)nc3c2=O)ccc1OCC(O)C1CC1
InChIKey: NGHQAEQUCRYTTM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.9, ALogP 3.36, HBA 8, HBD 1, PSA 90.88, QED 0.46
Compound (SMILES): CNC1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1
InChIKey: ZBPPNVLOMMAFMB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 420.9, ALogP 3, HBA 7, HBD 1, PSA 67.46, QED 0.55
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CC(O)C2)nc1
InChIKey: WVDWBRFTMSOBSU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.83, ALogP 2.38, HBA 7, HBD 1, PSA 75.66, QED 0.58
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CC[C@@H](O)C2)nc1
InChIKey: RGMCYARQJKEXRX-GOSISDBHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 407.86, ALogP 2.77, HBA 7, HBD 1, PSA 75.66, QED 0.56
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cn3)cn2ncn1-c1ccc(N2CC[C@@H](O)C2)nc1
InChIKey: KBAHMTHILGZKOB-MRXNPFEDSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 408.85, ALogP 2.17, HBA 8, HBD 1, PSA 88.55, QED 0.56
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CCC(N3CC(O)C3)C2)nc1
InChIKey: NAYKAMBMTPIGPM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 462.94, ALogP 2.46, HBA 8, HBD 1, PSA 78.9, QED 0.5
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CCC(O)CC2)nc1
InChIKey: GFGHQEWOLXQMRD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 421.89, ALogP 3.16, HBA 7, HBD 1, PSA 75.66, QED 0.55
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)(C)O
InChIKey: GDEZUWDWHVVOHV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 439.9, ALogP 3.96, HBA 7, HBD 1, PSA 77.99, QED 0.49
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CC[C@@H](O)C1
InChIKey: CSUYOWVTAHGJSU-LJQANCHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 436.9, ALogP 3.39, HBA 7, HBD 1, PSA 72, QED 0.53
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1C[C@@H](O)[C@@H](O)C1
InChIKey: JYORAMBSJLKFFO-OYRHEFFESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 452.9, ALogP 2.36, HBA 8, HBD 2, PSA 92.23, QED 0.49
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC1(O)CC(F)(F)C1
InChIKey: LHIJZZNBPHAXFD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 487.89, ALogP 4.35, HBA 7, HBD 1, PSA 77.99, QED 0.44
Compound (SMILES): CCS(=O)(=O)C[C@@H](O)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC
InChIKey: PVKJIGKULXILOD-FQEVSTJZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 517.99, ALogP 2.99, HBA 9, HBD 1, PSA 112.13, QED 0.36
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1OCC(O)C1CC1
InChIKey: QKWXHKFUQHMBFV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.9, ALogP 3.36, HBA 8, HBD 1, PSA 90.88, QED 0.46
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1OC[C@H](O)C1CC1
InChIKey: QKWXHKFUQHMBFV-FQEVSTJZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 452.9, ALogP 3.36, HBA 8, HBD 1, PSA 90.88, QED 0.46
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1N1CC[C@@H](O)C1
InChIKey: SKYSAAKSQGUHJV-QGZVFWFLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 437.89, ALogP 2.78, HBA 8, HBD 1, PSA 84.89, QED 0.53
Compound (SMILES): CCS(=O)(=O)C[C@@H](O)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC
InChIKey: OSDRIYCMOIDAKM-SFHVURJKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 518.98, ALogP 2.38, HBA 10, HBD 1, PSA 125.02, QED 0.36
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1OCC1(O)CC(F)(F)C1
InChIKey: KLJSSNMESFVMNT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 488.88, ALogP 3.75, HBA 8, HBD 1, PSA 90.88, QED 0.44
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)ccc1OCC(C)(C)O
InChIKey: VPDYEZOCBRNOPR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 441.88, ALogP 2.75, HBA 9, HBD 1, PSA 103.77, QED 0.49
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)ccc1OCC(O)C1CC1
InChIKey: YJRQMEMJIWBDAJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 453.89, ALogP 2.75, HBA 9, HBD 1, PSA 103.77, QED 0.46
Compound (SMILES): CCS(=O)(=O)C[C@@H](O)COc1ccc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)cc1OC
InChIKey: GCQMRTLJHLGXML-KRWDZBQOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 519.97, ALogP 1.78, HBA 11, HBD 1, PSA 137.91, QED 0.35
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)ccc1OCC1(O)CC(F)(F)C1
InChIKey: TZNRMDWQKKCZGO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 489.87, ALogP 3.14, HBA 9, HBD 1, PSA 103.77, QED 0.44
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)O
InChIKey: WBRMOXASXLNSBO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 425.87, ALogP 3.57, HBA 7, HBD 1, PSA 77.99, QED 0.51
Compound (SMILES): O=C(NCCCCNC(=O)c1cccnc1O)c1cc(-c2ccccc2)on1
InChIKey: BZVCZJLQADWIEF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.4, ALogP 2.38, HBA 6, HBD 3, PSA 117.35, QED 0.52
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)Nc1ccc(F)cc1
InChIKey: VWFBTZBIIDESPH-DHIUTWEWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 482.35, ALogP 5.14, HBA 3, HBD 3, PSA 73.72, QED 0.36
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)N(C)c1ccc(F)cc1
InChIKey: RKNPLGSRBQTSSW-KPIJYGRZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 496.38, ALogP 5.16, HBA 3, HBD 2, PSA 64.93, QED 0.39
Compound (SMILES): COc1ccc(N/C(C)=N/c2ccc3c(c2)[C@@H](NC(=O)c2ccc(Br)cc2)[C@H](O)C3)cc1
InChIKey: JSPXZNQFXGPDQX-DNQXCXABSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 494.39, ALogP 5.01, HBA 4, HBD 3, PSA 82.95, QED 0.34
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)NCc1ccc(F)cc1
InChIKey: JVWDGMMGXIGYDW-DNQXCXABSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 496.38, ALogP 4.82, HBA 3, HBD 3, PSA 73.72, QED 0.35
Compound (SMILES): COc1cccc(CN/C(C)=N/c2ccc3c(c2)[C@@H](NC(=O)c2ccc(Br)cc2)[C@H](O)C3)c1
InChIKey: DVPVARWCVVZQGR-JWQCQUIFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 508.42, ALogP 4.69, HBA 4, HBD 3, PSA 82.95, QED 0.33
Compound (SMILES): COc1ccccc1CN/C(C)=N/c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2
InChIKey: NKFACVAYGRCZLM-ILBGXUMGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 508.42, ALogP 4.69, HBA 4, HBD 3, PSA 82.95, QED 0.33
Compound (SMILES): COc1ccc(CN/C(C)=N/c2ccc3c(c2)[C@@H](NC(=O)c2ccc(Br)cc2)[C@H](O)C3)cc1
InChIKey: FIKHVNSOWDWIAY-JWQCQUIFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 508.42, ALogP 4.69, HBA 4, HBD 3, PSA 82.95, QED 0.33
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)NCc1cccc(F)c1
InChIKey: PZZSDDQQIYYRHC-DNQXCXABSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 496.38, ALogP 4.82, HBA 3, HBD 3, PSA 73.72, QED 0.35
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)NCc1ccccc1F
InChIKey: PQFYMKJLSHXJPL-DNQXCXABSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 496.38, ALogP 4.82, HBA 3, HBD 3, PSA 73.72, QED 0.35
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)NCCc1ccc(F)cc1
InChIKey: FHYBLIBOSNBUPM-JWQCQUIFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 510.41, ALogP 4.86, HBA 3, HBD 3, PSA 73.72, QED 0.33
Compound (SMILES): COc1ccc(CCN/C(C)=N/c2ccc3c(c2)[C@@H](NC(=O)c2ccc(Br)cc2)[C@H](O)C3)cc1
InChIKey: HIAHAOIBWTWJRB-CLJLJLNGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 522.44, ALogP 4.73, HBA 4, HBD 3, PSA 82.95, QED 0.31
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1
InChIKey: JHELQKNAOZSOSK-APHAHKARSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 510.41, ALogP 5.16, HBA 3, HBD 2, PSA 64.93, QED 0.37
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)N(C)CCc1ccc(F)cc1
InChIKey: AMCZEBWTXNDLAJ-MKFQNBQCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 524.43, ALogP 5.2, HBA 3, HBD 2, PSA 64.93, QED 0.34
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(F)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1
InChIKey: QONGGTDDWIPGAU-APHAHKARSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 449.5, ALogP 4.53, HBA 3, HBD 2, PSA 64.93, QED 0.44
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1
InChIKey: SDRAGSOFYIVJQO-APHAHKARSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 465.96, ALogP 5.05, HBA 3, HBD 2, PSA 64.93, QED 0.41
Compound (SMILES): C[C@H](O)CCc1ccc(O)cc1O
InChIKey: ZNZTZXRPMRRQPX-ZETCQYMHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) using L-DOPA as substrate assessed as formation of dopachrome by spectrophotometric analysis
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 182.22, ALogP 1.41, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): C[C@@H](CCc1ccc(O)cc1O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: ZRDADUROYMLJRH-RFVFEKQVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) using L-DOPA as substrate assessed as formation of dopachrome by spectrophotometric analysis
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 506.5, ALogP -2.94, HBA 13, HBD 9, PSA 218.99, QED 0.16
Compound (SMILES): C[C@@H](O)CCc1ccc(O)cc1O
InChIKey: ZNZTZXRPMRRQPX-SSDOTTSWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) using L-DOPA as substrate assessed as formation of dopachrome by spectrophotometric analysis
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 182.22, ALogP 1.41, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): C[C@H](CCc1ccc(O)cc1O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: ZRDADUROYMLJRH-MWEXSEADSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) using L-DOPA as substrate assessed as formation of dopachrome by spectrophotometric analysis
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.5, ALogP -2.94, HBA 13, HBD 9, PSA 218.99, QED 0.16
Compound (SMILES): Cl.Nc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CS3)cc2)cc1
InChIKey: FOCZQHBXIUOIJR-UQKRIMTDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to testing measured for 15 mins by fluorometric analysis
Measurement: IC50 = 235.2 nM (pChEMBL 6.630000114440918)
Descriptors: MW 321.42, ALogP 2.95, HBA 5, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): Cl.Nc1ccc(Oc2ccc(S(=O)(=O)C[C@H]3CS3)cc2)cc1
InChIKey: FOCZQHBXIUOIJR-PFEQFJNWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to testing measured for 15 mins by fluorometric analysis
Measurement: IC50 = 144.6 nM (pChEMBL 6.840000152587891)
Descriptors: MW 321.42, ALogP 2.95, HBA 5, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CS3)cc2)cc1
InChIKey: QNKSDDQPRLWOEC-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to testing measured for 15 mins by fluorometric analysis
Measurement: IC50 = 256.2 nM (pChEMBL 6.590000152587891)
Descriptors: MW 363.46, ALogP 3.33, HBA 5, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)C[C@H]3CS3)cc2)cc1
InChIKey: QNKSDDQPRLWOEC-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to testing measured for 15 mins by fluorometric analysis
Measurement: IC50 = 299.2 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.46, ALogP 3.33, HBA 5, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(nc(CCCc3ccccc3)n2C)n(C)c1=O
InChIKey: LEXFBMNUPCZTTO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 312.37, ALogP 1.15, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): CCn1c(CCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BGCUDQGPCOTAJF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 326.4, ALogP 1.63, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): CCn1c(=O)c2c(nc(CCCc3ccccc3)n2C)n(CC)c1=O
InChIKey: NTNINBRUEONNHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 340.43, ALogP 2.11, HBA 6, HBD 0, PSA 61.82, QED 0.69