lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)C(F)(F)c2ccccc2F)c1)c1ccccn1
InChIKey: UTQZESSHQPGOEC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.36, ALogP 3.2, HBA 5, HBD 1, PSA 81.06, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc(NC(=O)c3ccccn3)c2)cc1
InChIKey: FAZVQXJWCLJVNP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 341.39, ALogP 2.68, HBA 5, HBD 1, PSA 81.06, QED 0.79
Compound (SMILES): Cc1cccc(S(=O)(=O)n2ccc(NC(=O)c3ccccn3)c2)c1
InChIKey: MUKDHQLJSDZPCV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 341.39, ALogP 2.68, HBA 5, HBD 1, PSA 81.06, QED 0.79
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)c2ccc(F)cc2)c1)c1ccccn1
InChIKey: BJRKRJUIRNGBEK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 345.36, ALogP 2.51, HBA 5, HBD 1, PSA 81.06, QED 0.79
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)c2ccc(Cl)cc2)c1)c1ccccn1
InChIKey: BMXVPWUWCSXCOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 1238 nM (pChEMBL 5.909999847412109)
Descriptors: MW 361.81, ALogP 3.03, HBA 5, HBD 1, PSA 81.06, QED 0.77
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)c2ccc(Cl)nc2)c1)c1ccccn1
InChIKey: HGWIVENBNWTRGU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 362.8, ALogP 2.42, HBA 6, HBD 1, PSA 93.95, QED 0.72
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)c2ccc(Cl)cn2)c1)c1ccccn1
InChIKey: ZZADNHJXEHLUIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 362.8, ALogP 2.42, HBA 6, HBD 1, PSA 93.95, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc(NC(=O)c3ccccn3)c2)cc1C
InChIKey: LIVAPIWBIQYQLE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 355.42, ALogP 2.99, HBA 5, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(NC(=O)c3ccccn3)cn2)cc1C
InChIKey: ZLRQIAUBXZZDPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Glutamate Receptor Activity: The disclosed compounds and compositions can be evaluated for their ability to act as a potentiator of metabotropic glutamate receptor activity, in particular mGluR4 activity, by any suitable known methodology known in the art. For example, Chinese Hamster Ovary (CHO) cells transfected with human mGluR4 or HEK cells co-transfected with rat mGluR4 and the G-protein regulated Inwardly Rectifying Potassium channel (GIRK) were plated in clear bottom assay plates for assay in a Hamamatsu FDSS Fluorometric Plate Reader. The cells were loaded with either a Ca2+-sensitive fluorescent dye or the thallium responsive dye and the plates were washed and placed into a suitable kinetic plate reader. For human mGluR4 assays, a fluorescence baseline was established for 3-5 seconds, the disclosed compounds were then added to the cells, and the response in cells was measured.
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 356.41, ALogP 2.38, HBA 6, HBD 1, PSA 93.95, QED 0.77
Compound (SMILES): Cc1cc(S(=O)(=O)n2ccc(NC(=O)c3ccccn3)c2)ccc1Cl
InChIKey: GVOJEGPJNSAPKK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 375.84, ALogP 3.33, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): Cc1cc(S(=O)(=O)n2ccc(NC(=O)c3ccccn3)c2)ccc1F
InChIKey: AJFPECGYRXUAHZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 359.38, ALogP 2.82, HBA 5, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): O=C(Nc1cnn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1)c1ccccn1
InChIKey: ITSUXYXWKUMHLN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 396.35, ALogP 2.79, HBA 6, HBD 1, PSA 93.95, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: ZGAAPWMRFSZSEJ-YTTRRXPYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 1646.95
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)c2)cc1Cl
InChIKey: GGBFPOANZPHQBF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta-LBD (unknown origin) by LanthaScreen TR-FRET liver X receptor coactivator assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 469.97, ALogP 4.03, HBA 6, HBD 0, PSA 89.77, QED 0.67
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cnc(N3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)c(C#N)c2)cc1Cl
InChIKey: LULNTXWHXDXKNP-HHHXNRCGSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta-LBD (unknown origin) by LanthaScreen TR-FRET liver X receptor coactivator assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 571.99, ALogP 4.07, HBA 6, HBD 1, PSA 100.77, QED 0.5
Compound (SMILES): CN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
InChIKey: JFGUQJWIGPIGJG-HHHXNRCGSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in human H4 cells co-expressing ABCA1 promoter measured after 48 hrs by cell-based transactivation assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 552.04, ALogP 4.95, HBA 4, HBD 1, PSA 64.09, QED 0.57
Compound (SMILES): CC(C)[C@@](O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
InChIKey: POYRTHYMXFSQBJ-XMMPIXPASA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta-LBD (unknown origin) by LanthaScreen TR-FRET liver X receptor coactivator assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 518.02, ALogP 4.45, HBA 4, HBD 1, PSA 64.09, QED 0.63
Compound (SMILES): CC(C)[C@](O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
InChIKey: POYRTHYMXFSQBJ-DEOSSOPVSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in human H4 cells co-expressing ABCA1 promoter measured after 48 hrs by cell-based transactivation assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 518.02, ALogP 4.45, HBA 4, HBD 1, PSA 64.09, QED 0.63
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(C)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: DSUBUDBDRUEAAT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.6, ALogP 6.31, HBA 9, HBD 0, PSA 73.99, QED 0.21
Compound (SMILES): CN(C)CCCn1c2c(c3ncccc3c1=O)C(=O)c1ccccc1-2
InChIKey: MYYHKIHLRHFPHC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using single stranded 5'-[32P]-labeled DNA containing 3'-phosphotyrosine as substrate after 15 mins by PAGE
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 333.39, ALogP 2.56, HBA 5, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): Cl.Cl.NCCCn1c2c(c3ncccc3c1=O)C(=O)c1ccccc1-2
InChIKey: CBNFOAZZSUQBNF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using single stranded 5'-[32P]-labeled DNA containing 3'-phosphotyrosine as substrate after 15 mins by PAGE
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 305.34, ALogP 1.96, HBA 5, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): CN(C)CCCn1c2c(c3cnccc3c1=O)C(=O)c1ccccc1-2
InChIKey: VEHGJNKIAVQNKN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using single stranded 5'-[32P]-labeled DNA containing 3'-phosphotyrosine as substrate after 15 mins by PAGE
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 333.39, ALogP 2.56, HBA 5, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): Cl.Cl.NCCCn1c2c(c3cnccc3c1=O)C(=O)c1ccccc1-2
InChIKey: VCZZOXFAAKIUHK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using single stranded 5'-[32P]-labeled DNA containing 3'-phosphotyrosine as substrate after 15 mins by PAGE
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 305.34, ALogP 1.96, HBA 5, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): Cl.Cl.NCCCn1c2c(c3ccncc3c1=O)C(=O)c1ccccc1-2
InChIKey: JNTLWENXLJTHJV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using single stranded 5'-[32P]-labeled DNA containing 3'-phosphotyrosine as substrate after 15 mins by PAGE
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 305.34, ALogP 1.96, HBA 5, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): Cl.Cl.NCCCn1c2c(c3cccnc3c1=O)C(=O)c1ccccc1-2
InChIKey: OHNRFDLIFJFNGZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using single stranded 5'-[32P]-labeled DNA containing 3'-phosphotyrosine as substrate after 15 mins by PAGE
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 305.34, ALogP 1.96, HBA 5, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccncc2)CC1
InChIKey: XFHUWXYRCAAZHK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged recombinant human CSF1R expressed in baculovirus expression system after 1 hr by Z-lyte assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 483.49, ALogP 5.34, HBA 4, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(COc2ccc3nc(NCCN4CCOCC4)oc3c2)cc1
InChIKey: GZADLZDJISKUTO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using myelin protein as substrate assessed as ADP generation after 60 mins by ADP-glo assay
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 522.01, ALogP 5.45, HBA 7, HBD 3, PSA 100.89, QED 0.27
Compound (SMILES): O=C(Nc1ccc(COc2ccc3nc(NCCN4CCOCC4)oc3c2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: OSHCDJSNXXYENQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using myelin protein as substrate assessed as ADP generation after 60 mins by ADP-glo assay
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 556.45, ALogP 6.1, HBA 7, HBD 3, PSA 100.89, QED 0.23
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1)c1ccccn1
InChIKey: DLNLCIFGMRPUKZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 395.36, ALogP 3.39, HBA 5, HBD 1, PSA 81.06, QED 0.73
Compound (SMILES): O=C(Nc1ncc(SCc2ccccc2)s1)c1ccccn1
InChIKey: RYKKCIWJESQJIE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.43, ALogP 4.08, HBA 5, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): CO/N=C(\F)c1cc(/C(=C\CCCc2nnc(C)o2)c2cc(C)c3oc(=O)n(C)c3c2)cc(C)c1OC
InChIKey: AUZXRNXPKRJTJZ-KZLGDZGRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 BH10 recombinant reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [32P]GTP into poly(rA)/oligo(dT) as template primer
Measurement: IC50 = 14270 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508.55, ALogP 5.18, HBA 9, HBD 0, PSA 104.88, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: IKVGNKZJRMCCFZ-PVAFRFBUSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of recombinant human N-terminal GST-tagged MK2 (46 to 400 residues) expressed in Escherichia coli in presence of radiolabelled ATP by radiometric assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 2789.43
Compound (SMILES): COCCOCc1cccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c1
InChIKey: UQDXLDASBGIVEK-OAHLLOKOSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in recombinant baculovirus infected insect Sf9 cell membrane vesicles assessed as [3H]-taurocholate transport preincubated for 5 mins followed by ATP or AMP addition measured after 5 mins by scintillation counting method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 447.56, ALogP 4.82, HBA 6, HBD 2, PSA 72.48, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: MHOAPEXIEMFANF-RJLOIDLMSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of recombinant human N-terminal GST-tagged MK2 (46 to 400 residues) expressed in Escherichia coli in presence of radiolabelled ATP by radiometric assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 2326.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: NXUWTKIOMJSLSV-DEEZXRHXSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of recombinant human N-terminal GST-tagged MK2 (46 to 400 residues) expressed in Escherichia coli in presence of radiolabelled ATP by radiometric assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 2283.68
Compound (SMILES): CCCCCCCCCCCCc1cccc(-c2nnc(C3(C(=N)N)CC3)o2)c1
InChIKey: ZYCZHCHUPIDOEZ-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23
Compound (SMILES): CCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1
InChIKey: MLSIELZRFNGNQS-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 368.53, ALogP 5.39, HBA 4, HBD 2, PSA 88.79, QED 0.3
Compound (SMILES): CCCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1
InChIKey: PSHYOPFGFRWLQB-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 382.55, ALogP 5.78, HBA 4, HBD 2, PSA 88.79, QED 0.26
Compound (SMILES): CCCCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1
InChIKey: UGJNGBHIFXHRJO-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23
Compound (SMILES): CCCCCCCCCCCCc1cccc(-c2noc(C3(C(=N)N)CC3)n2)c1
InChIKey: UOWRRAJYOXJEIR-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23
Compound (SMILES): Cc1c(/C=N/N2C=Nc3c([nH]c4ccccc34)C2)c(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIKey: DAYJBBFZUPKXCG-VFLNYLIXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 451.53, ALogP 4.79, HBA 6, HBD 1, PSA 77.2, QED 0.35
Compound (SMILES): C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@H]43)[C@H]1CC[C@H]2OC1(O)C(=O)c2ccccc2C1=O
InChIKey: PSDYWXVFQWCFEU-VMMXZFTCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 434.53, ALogP 4.28, HBA 5, HBD 1, PSA 80.67, QED 0.56
Compound (SMILES): c1cc2c(cc1[C@H]1OC[C@H]3[C@H]1CO[C@H]3c1ccc3c(c1)OCO3)OCO2
InChIKey: PEYUIKBAABKQKQ-YKLJGAPNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 354.36, ALogP 3.22, HBA 6, HBD 0, PSA 55.38, QED 0.83
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc(Cl)c1O
InChIKey: DFERJTHJGHNKRO-FNORWQNLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.81, ALogP 3.98, HBA 6, HBD 1, PSA 74.22, QED 0.58
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(F)c(O)c(Cl)c2)c(OC)c1OC
InChIKey: YZRKVJJXPZORMS-GQCTYLIASA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 366.77, ALogP 4.11, HBA 5, HBD 1, PSA 64.99, QED 0.62
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(F)c(O)c(Cl)c2)cc1
InChIKey: WOMYXBNEVFFRQK-FARCUNLSSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 306.72, ALogP 4.09, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(Cl)c(O)c(OC)c2)cc1
InChIKey: ROIWJFVIDAOOLM-FPYGCLRLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 318.76, ALogP 3.96, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)c(F)c2)c(OC)c1OC
InChIKey: PREWOCGJBXHGRJ-QPJJXVBHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.33, ALogP 3.45, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc(F)c2O)cc1
InChIKey: MYWXVUPGTQHBJW-JXMROGBWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.27, ALogP 3.44, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)c(OC)c1OC
InChIKey: YFQLECWROJYRNO-RMKNXTFCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): O=C(/C=C/c1cc(F)c(O)c(Cl)c1)c1ccncc1
InChIKey: MOHFISQYIYDBCH-OWOJBTEDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.68, ALogP 3.48, HBA 3, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(OC)c1OC
InChIKey: IBPLPHCCXLFAPI-RMKNXTFCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.33, ALogP 4.33, HBA 5, HBD 1, PSA 64.99, QED 0.6
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(OC)c1OC
InChIKey: NVRLJSDYZJVGSQ-RMKNXTFCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.33, ALogP 3.22, HBA 7, HBD 1, PSA 108.13, QED 0.35
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccccc2[N+](=O)[O-])c(OC)c1OC
InChIKey: YEIJWEQEWILYOL-CMDGGOBGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.33, ALogP 3.22, HBA 7, HBD 1, PSA 108.13, QED 0.35
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2O)cc1
InChIKey: CIQGWGPEFYQICO-JXMROGBWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.36, ALogP 3.32, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(O)c(OC)c1OC
InChIKey: XRNVTPCMKPQJCX-RMKNXTFCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.33, ALogP 4.33, HBA 5, HBD 1, PSA 64.99, QED 0.6
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(O)c(OC)c1OC
InChIKey: LVQOIADTCOOBCZ-RMKNXTFCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.33, ALogP 3.22, HBA 7, HBD 1, PSA 108.13, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccncc1)c1ccc(O)cc1
InChIKey: BNQUTIKQLLGYQB-LZCJLJQNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 225.25, ALogP 2.68, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c(O)c1
InChIKey: LOUBKMCKRZABQN-WEVVVXLNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccncc2)c(O)c1
InChIKey: NDCUPZSBKRPIAM-GORDUTHDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 255.27, ALogP 2.69, HBA 4, HBD 1, PSA 59.42, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc2c(c1)CCO2
InChIKey: SDMAHYPQVZLTGH-XVNBXDOJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): O=C(/C=C/c1cc(F)c(O)c(F)c1)c1ccc2c(c1)CCO2
InChIKey: MLBDMYBFZQMNQS-HNQUOIGGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.28, ALogP 3.5, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(O)c(F)c1)c1ccc2c(c1)CCO2
InChIKey: GBBPNVAZMNARKY-DAFODLJHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.29, ALogP 3.36, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(O)c(OC)c1OC
InChIKey: LSUMAZVBUKTOQQ-GQCTYLIASA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.35, ALogP 3.04, HBA 7, HBD 1, PSA 83.45, QED 0.63
Compound (SMILES): COc1cc2oc(-c3ccc(C(F)(F)F)cc3)cc(=O)c2c(OC)c1OC
InChIKey: QCRHJRVZKJLZSY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.32, ALogP 4.5, HBA 5, HBD 0, PSA 57.9, QED 0.67
Compound (SMILES): COc1cc2oc(-c3ccccc3[N+](=O)[O-])cc(=O)c2c(OC)c1OC
InChIKey: QTQJBTUSIAFMSD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.32, ALogP 3.39, HBA 7, HBD 0, PSA 101.04, QED 0.51
Compound (SMILES): COc1cc2oc(-c3ccccc3N)cc(=O)c2c(OC)c1OC
InChIKey: PNDDVZHKCUZWLT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.34, ALogP 3.07, HBA 6, HBD 1, PSA 83.92, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1
InChIKey: LDXDSDSWWMTDPA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of C-terminal four-histidine tagged human CYP3A4delta3 to 24 residues expressed in Escherichia coli assessed as 7-benzyloxy-4-(trifluoromethyl)coumarin O-debenzylation pretreated 2 mins followed by NADPH addition by fluorometric method in presence of rat cytochrome P450 reductase
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 321.42, ALogP 2.78, HBA 4, HBD 2, PSA 80.32, QED 0.72
Compound (SMILES): NCCCCCC(=O)NCc1cccnc1
InChIKey: KFGLLHQUUUINTC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Binding affinity to C-terminal four-histidine tagged human CYP3A4delta3 to 24 residues expressed in Escherichia coli assessed as spectral dissociation constant by spectrophotometric method
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.22, HBA 3, HBD 2, PSA 68.01, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)CC1CCCCC1
InChIKey: GICQZGCVOHHRBI-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of C-terminal four-histidine tagged human CYP3A4delta3 to 24 residues expressed in Escherichia coli assessed as 7-benzyloxy-4-(trifluoromethyl)coumarin O-debenzylation pretreated 2 mins followed by NADPH addition by fluorometric method in presence of rat cytochrome P450 reductase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 435.63, ALogP 4.68, HBA 5, HBD 2, PSA 80.32, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1ccccc1
InChIKey: MVQZDJDMEHCEJW-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of C-terminal four-histidine tagged human CYP3A4delta3 to 24 residues expressed in Escherichia coli assessed as 7-benzyloxy-4-(trifluoromethyl)coumarin O-debenzylation pretreated 2 mins followed by NADPH addition by fluorometric method in presence of rat cytochrome P450 reductase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 429.59, ALogP 3.96, HBA 5, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1c[nH]c2ccccc12
InChIKey: KSORMZFPXQKUAB-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of C-terminal four-histidine tagged human CYP3A4delta3 to 24 residues expressed in Escherichia coli assessed as 7-benzyloxy-4-(trifluoromethyl)coumarin O-debenzylation pretreated 2 mins followed by NADPH addition by fluorometric method in presence of rat cytochrome P450 reductase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 468.62, ALogP 4.44, HBA 5, HBD 3, PSA 96.11, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](C)NC=O)C(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)CC(=O)O[C@@H]1C
InChIKey: WIFLPTAFWVZMND-WDVBUDRKSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1790.82
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](C)NC=O)C(=O)N[C@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)CC(=O)O[C@@H]1C)C(C)(C)C
InChIKey: CYULXYQHXDNDEA-CQTCMDFNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1804.85
Compound (SMILES): FC(F)(F)c1ccc(OC(CCNCc2ccccn2)c2ccccc2)cc1
InChIKey: GQULUVWAOIVUQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of inactivated PLK1 in human HeLa cells using casein as substrate by immunoprecipitation assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.42, ALogP 5.4, HBA 3, HBD 1, PSA 34.15, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1
InChIKey: LADZEDJLZMYAMP-HEMJVKPTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 513.72, ALogP 4.42, HBA 5, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): CCc1ccc2c(c1)C(c1ccc(OCCN3CCOCC3)cc1)Cc1cc(O)cc(C)c1-2
InChIKey: XDERAIFJPVTSRP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-17beta-estradiol from human recombinant ERalpha expressed in rabbit reticulocytes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.59, ALogP 5.33, HBA 4, HBD 1, PSA 41.93, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cn2cncn2)cc1)c1ccccc1NCc1ccncc1
InChIKey: LDIFNPCLKQRUAU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 384.44, ALogP 3.59, HBA 6, HBD 2, PSA 84.73, QED 0.51
Compound (SMILES): O=C(O)CCCOc1cccc(CNC(=O)C#Cc2cn(Cc3ccc(C(=O)O)cc3)c(=O)[nH]c2=O)c1
InChIKey: TWNCXCUPSVACQX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 (85 to 255 residues) expressed in Escherichia coli using 5-FAM/QXLTM as substrate by fluorometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 505.48, ALogP 1.19, HBA 7, HBD 4, PSA 167.79, QED 0.24