lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: JFLSLZLXRTWYJW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.39, ALogP 4.46, HBA 4, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): CCCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: KWFCJFTZAXQGSP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 4.85, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): C[C@@H]1NC(c2ccc(=O)n(C(F)F)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: MUTOQFPGGSSVLM-QKVFXAPYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to human NPYY1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.38, ALogP 3.6, HBA 5, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: UXGTUHTUFCYCPT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.44, ALogP 3.83, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cn1
InChIKey: ZWQSPUPMQMBACD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 367.42, ALogP 3.23, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)C)cn1
InChIKey: HWLMFLICZZAURM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.44, ALogP 3.47, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@H](C)C(C)C)cn1
InChIKey: KTBQVLJAADKZTA-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.47, ALogP 3.86, HBA 3, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@H](C)C(C)(C)C)cn1
InChIKey: PYUKVRINYBQHCX-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.49, ALogP 4.25, HBA 3, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)C/C=C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1
InChIKey: WRJITTKUXGEQBF-KJKBHKFMSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibition of human P2X3 assessed as reduction in agonist-induced intracellular Ca2+ concentration pre-incubated for 30 mins before agonist addition by calcium 5 dye based fluorescence assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 725.01, ALogP 8.67, HBA 9, HBD 3, PSA 127.21, QED 0.25
Compound (SMILES): Cc1cc(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c(C)cn1
InChIKey: FUEVUWZQRYWTIH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.58, ALogP 2.07, HBA 6, HBD 1, PSA 100.04, QED 0.38
Compound (SMILES): Cc1cc(F)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: NYSZVCQWENKRKM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 442.55, ALogP 2.51, HBA 5, HBD 1, PSA 87.15, QED 0.38
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: ISHINUUQDKDNHQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 429.54, ALogP 1.66, HBA 7, HBD 1, PSA 113.18, QED 0.38
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)N3CCC3)CC2)CC1
InChIKey: DDRRRYMVRWYNKI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.65, ALogP 1.77, HBA 7, HBD 1, PSA 127.5, QED 0.32
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(S(C)(=O)=O)CC2)CC1
InChIKey: OGDMRINQXHOSNB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.65, ALogP 0.91, HBA 8, HBD 1, PSA 141.33, QED 0.3
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCC2)CC1
InChIKey: XRFARLVFDBABAU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.51, ALogP 2.04, HBA 6, HBD 1, PSA 103.95, QED 0.41
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCCCC2)CC1
InChIKey: DTSDNCVLJXFMRH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.59, ALogP 3.21, HBA 6, HBD 1, PSA 103.95, QED 0.29
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)C3CCC3)CC2)CC1
InChIKey: IIJIMCYNCLMHHL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.66, ALogP 2.27, HBA 7, HBD 1, PSA 124.26, QED 0.31
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCC(F)(F)CC2)CC1
InChIKey: OUTUIYKUSHWASL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.55, ALogP 3.06, HBA 6, HBD 1, PSA 103.95, QED 0.36
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCS(=O)(=O)CC2)CC1
InChIKey: IWRJDNKXMJBFEA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.61, ALogP 1.06, HBA 8, HBD 1, PSA 138.09, QED 0.33
Compound (SMILES): CC(=O)N1CCC(CS(=O)(=O)N2CCC(CCc3c(C)noc3C)CC2)(N(O)C=O)CC1
InChIKey: JHWOJEJVRYYQFM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.59, ALogP 1.49, HBA 7, HBD 1, PSA 124.26, QED 0.35
Compound (SMILES): Cc1ncccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: CCTJPVSDIZDFJW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.55, ALogP 1.76, HBA 6, HBD 1, PSA 100.04, QED 0.39
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOC(C)(C)C2)CC1
InChIKey: PSAIRTKPKUWNNP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.59, ALogP 2.44, HBA 7, HBD 1, PSA 113.18, QED 0.36
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C)CC2)CC1
InChIKey: IHEWXNWFNBGUFE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.58, ALogP 1.58, HBA 7, HBD 1, PSA 107.19, QED 0.37
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCC2)CC1
InChIKey: YIKZSHOVCXXIBY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.54, ALogP 2.43, HBA 6, HBD 1, PSA 103.95, QED 0.4
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCCC2)CC1
InChIKey: CAFLLFZUWQCIHM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 427.57, ALogP 2.82, HBA 6, HBD 1, PSA 103.95, QED 0.39
Compound (SMILES): CC(C)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O
InChIKey: JKTGELXOMXEKJI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP-1 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 0.9, HBA 5, HBD 1, PSA 81.16, QED 0.46
Compound (SMILES): CN1CCC(CS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)(N(O)C=O)CC1
InChIKey: HECFJRXDSZZJLW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP-1 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 414.5, ALogP 0.59, HBA 6, HBD 1, PSA 84.4, QED 0.42
Compound (SMILES): Cc1cc(Cl)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: VLNVWKDSFQRXHZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.01, ALogP 3.02, HBA 5, HBD 1, PSA 87.15, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c(C2CC2)c1
InChIKey: BZUGNOPIQMYMFU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.69, ALogP 2.34, HBA 7, HBD 1, PSA 121.29, QED 0.28
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: VYEJHVQIVKCLHC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.66, ALogP 1.77, HBA 7, HBD 1, PSA 121.29, QED 0.31
Compound (SMILES): Cc1ccncc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: STVUCRKRBAWCPC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 7200 nM (pChEMBL 5.14300012588501)
Descriptors: MW 425.55, ALogP 1.76, HBA 6, HBD 1, PSA 100.04, QED 0.39
Compound (SMILES): O=CN(O)C1(CS(=O)(=O)N2CCC(CCc3ccccc3)CC2)CCOCC1
InChIKey: AWLKOGZBGNQOBA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.54, ALogP 2.06, HBA 5, HBD 1, PSA 87.15, QED 0.4
Compound (SMILES): Cc1ccccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: DVWZDEQXQWWQOU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 770 nM (pChEMBL 6.113999843597412)
Descriptors: MW 424.56, ALogP 2.37, HBA 5, HBD 1, PSA 87.15, QED 0.39
Compound (SMILES): Cc1cccnc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: IBSGSCYXBWXQDW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 425.55, ALogP 1.76, HBA 6, HBD 1, PSA 100.04, QED 0.39
Compound (SMILES): Cc1cc(C)c(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)cn1
InChIKey: OFQBKLDPHHFEPJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.58, ALogP 2.07, HBA 6, HBD 1, PSA 100.04, QED 0.38
Compound (SMILES): Cc1nsc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: BTKROMQYNIJXLC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.61, ALogP 2.13, HBA 7, HBD 1, PSA 100.04, QED 0.37
Compound (SMILES): Cc1cnc(C)c(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c1
InChIKey: QVHFARCMIMVLSZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.58, ALogP 2.07, HBA 6, HBD 1, PSA 100.04, QED 0.38
Compound (SMILES): CC(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O
InChIKey: MESQXIKYNYUZRV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.4, ALogP 0.51, HBA 5, HBD 1, PSA 81.16, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
InChIKey: HGWCKYGOWQEYSJ-JBWZRHCTSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Binding affinity to Escherichia coli type 1 signal peptidase P84S mutant by fluorescence analysis
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 881.08, ALogP 3.82, HBA 10, HBD 8, PSA 255.01, QED 0.07
Compound (SMILES): Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2ncnc2n1
InChIKey: BWISZTGNXTUWEB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of rat DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorotate as substrate by DCIP dye-based assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 329.23, ALogP 3.47, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): Cc1cc(Nc2ccc3c(c2)CCCC3)n2ncnc2n1
InChIKey: HLJDHIBNAUEZQQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 279.35, ALogP 3.06, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cccnc1
InChIKey: QAOMWMNQOYMGAR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT V559D/V654A double mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 1101.6 nM (pChEMBL 5.960000038146973)
Descriptors: MW 492.55, ALogP 4.81, HBA 4, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V599E mutant using MEK1 (K97R), ATP substrate by Hotspot assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): O/N=C/c1c(O)ccc(-c2ccc(O)cc2)c1Cl
InChIKey: OGRZJPRETQPCLH-VIZOYTHASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 263.68, ALogP 3.23, HBA 4, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): O/N=C/c1c(O)ccc(-c2ccc(O)c(F)c2)c1Cl
InChIKey: CWBFECUIDZXHBY-OMCISZLKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 281.67, ALogP 3.37, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): COC(=O)N1CC2C(N3CCCC3)CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: AXYUYAKZZNNKDG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC2CCCC(N3CCCC3)C1CN2Cc1ccccc1
InChIKey: XSQRHBCVIUUUJP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain membranes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.49, ALogP 5.27, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): COc1ccc(CNCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: HAKBJGAKWDBTMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 433.6, ALogP 5.5, HBA 5, HBD 2, PSA 55.41, QED 0.39
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cc(OC)ccc3OC)cccc2c1N
InChIKey: NVWCZRPXYVDQEE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABA-A alpha5 (unknown origin)
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 366.42, ALogP 3.04, HBA 6, HBD 2, PSA 99.36, QED 0.7
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3c(F)cccc3OC)cccc2c1N
InChIKey: KYDURMHFWXCKMW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABA-A alpha5 (unknown origin)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.39, ALogP 3.17, HBA 5, HBD 2, PSA 90.13, QED 0.73
Compound (SMILES): O=c1c2ccccc2nnn1CCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: VTPLXEUSMDJJMM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpora striatum homogenates after 15 mins by liquid scintillation counting
Measurement: Ki > 10001 nM (pChEMBL 5)
Descriptors: MW 399.5, ALogP 3.16, HBA 6, HBD 0, PSA 54.26, QED 0.52
Compound (SMILES): COc1cc2ncnc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
InChIKey: BFPJKUMKCZVVRO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) using cGAMP as substrate assessed as inhibition constant at pH 9
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.49, ALogP 1.05, HBA 7, HBD 2, PSA 119.67, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl
InChIKey: XEANIURBPHCHMG-SWLSCSKDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of rat glucokinase
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.91, ALogP 3.02, HBA 6, HBD 1, PSA 106.09, QED 0.77
Compound (SMILES): O=C(NCCCN1CCC(c2c(Cl)cccc2Cl)CC1)[C@H]1CCCN1Cc1ccccc1
InChIKey: UWHDLFOAIARROU-XMMPIXPASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human recombinant NOP expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Kd = 0.123 nM (pChEMBL 9.90999984741211)
Descriptors: MW 474.48, ALogP 5.34, HBA 3, HBD 1, PSA 35.58, QED 0.52
Compound (SMILES): C(#C[C@H]1CCCN1)c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: WFMCRIANBABPQC-DHHYICGYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BMN3
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 172.23, ALogP 1.19, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): C#CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: WIAAIYJUCDAKFY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 362.41, ALogP 3.05, HBA 7, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): C(#C[C@H]1CCCN1)c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: JQXDYXPXGHIREC-AJEXTUDRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BMN3
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 173.22, ALogP 0.58, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CNCC/C=C/c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: HHZBRSHYXGVWGI-VNVGWRDCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BMN3
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 163.22, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): O=C(O)C(F)(F)F.c1cncc(CC2CC3CCN2CC3)c1
InChIKey: WAEBNAPRWKRNPD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Inhibition of mouse alpha6alpha4beta3beta2 nAChR
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 202.3, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(CC2CC3CCN2CC3)cn1
InChIKey: ICEKNLZKPGHVRD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Inhibition of mouse alpha6alpha4beta3beta2 nAChR
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 203.29, ALogP 1.5, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cccnc1.O=C(O)C(F)(F)F
InChIKey: VUVQUOBLAHTPHI-QIMLBAHXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BMN3
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 174.25, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: TYDDHVISFUTKNL-UWJWMRJMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BMN3
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 175.23, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(C2CC3CCN2CC3)cn1
InChIKey: DBDHROHTSJKZDU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BMN3
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 189.26, ALogP 1.63, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CN1C2C=C(c3cncnc3)CC1CC2.O=C(O)C(F)(F)F
InChIKey: VQYDJVHVGPBMIA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BMN3
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 201.27, ALogP 1.73, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)cc2)CC1
InChIKey: DSNALXIKDKGHLJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical hemispheres
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 329.49, ALogP 2.84, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CNC(=O)c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIKey: DGWKVXVCPCPOAK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human histamine H4 receptor
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 352.44, ALogP 2.58, HBA 5, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): c1ccc(Cc2cnc(N3CCN(c4ncnc5ccccc45)CC3)nc2)cc1
InChIKey: YHUSVRKNGDYNRY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to human KIT D816H mutant incubated for 1 hr by kinase binding assay
Measurement: Kd = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 382.47, ALogP 3.34, HBA 6, HBD 0, PSA 58.04, QED 0.54
Compound (SMILES): O=C(C1CCC1)N1CCCC2(CCCCC2)C1
InChIKey: FKNJDTXOOMHZMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Inhibition of mGluR7
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.37, ALogP 3.36, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): C[C@@H]1NC(c2ccc(=O)n(C(F)F)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: MUTOQFPGGSSVLM-QKVFXAPYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human NPYY2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.38, ALogP 3.6, HBA 5, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cn1
InChIKey: ZWQSPUPMQMBACD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 367.42, ALogP 3.23, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)C)cn1
InChIKey: HWLMFLICZZAURM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 369.44, ALogP 3.47, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Cc1cc(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c(C)cn1
InChIKey: FUEVUWZQRYWTIH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 439.58, ALogP 2.07, HBA 6, HBD 1, PSA 100.04, QED 0.38
Compound (SMILES): Cc1cc(F)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: NYSZVCQWENKRKM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 442.55, ALogP 2.51, HBA 5, HBD 1, PSA 87.15, QED 0.38
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: ISHINUUQDKDNHQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 429.54, ALogP 1.66, HBA 7, HBD 1, PSA 113.18, QED 0.38
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)N3CCC3)CC2)CC1
InChIKey: DDRRRYMVRWYNKI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.65, ALogP 1.77, HBA 7, HBD 1, PSA 127.5, QED 0.32
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(S(C)(=O)=O)CC2)CC1
InChIKey: OGDMRINQXHOSNB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.65, ALogP 0.91, HBA 8, HBD 1, PSA 141.33, QED 0.3
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCC2)CC1
InChIKey: XRFARLVFDBABAU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.51, ALogP 2.04, HBA 6, HBD 1, PSA 103.95, QED 0.41
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCCCC2)CC1
InChIKey: DTSDNCVLJXFMRH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.59, ALogP 3.21, HBA 6, HBD 1, PSA 103.95, QED 0.29
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)C3CCC3)CC2)CC1
InChIKey: IIJIMCYNCLMHHL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.66, ALogP 2.27, HBA 7, HBD 1, PSA 124.26, QED 0.31
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCC(F)(F)CC2)CC1
InChIKey: OUTUIYKUSHWASL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.55, ALogP 3.06, HBA 6, HBD 1, PSA 103.95, QED 0.36
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCS(=O)(=O)CC2)CC1
InChIKey: IWRJDNKXMJBFEA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.61, ALogP 1.06, HBA 8, HBD 1, PSA 138.09, QED 0.33
Compound (SMILES): CC(=O)N1CCC(CS(=O)(=O)N2CCC(CCc3c(C)noc3C)CC2)(N(O)C=O)CC1
InChIKey: JHWOJEJVRYYQFM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.59, ALogP 1.49, HBA 7, HBD 1, PSA 124.26, QED 0.35
Compound (SMILES): Cc1ncccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: CCTJPVSDIZDFJW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 425.55, ALogP 1.76, HBA 6, HBD 1, PSA 100.04, QED 0.39
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOC(C)(C)C2)CC1
InChIKey: PSAIRTKPKUWNNP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.59, ALogP 2.44, HBA 7, HBD 1, PSA 113.18, QED 0.36
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C)CC2)CC1
InChIKey: IHEWXNWFNBGUFE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.58, ALogP 1.58, HBA 7, HBD 1, PSA 107.19, QED 0.37
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCC2)CC1
InChIKey: YIKZSHOVCXXIBY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.54, ALogP 2.43, HBA 6, HBD 1, PSA 103.95, QED 0.4
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCCC2)CC1
InChIKey: CAFLLFZUWQCIHM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.57, ALogP 2.82, HBA 6, HBD 1, PSA 103.95, QED 0.39
Compound (SMILES): CC(C)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O
InChIKey: JKTGELXOMXEKJI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 0.9, HBA 5, HBD 1, PSA 81.16, QED 0.46
Compound (SMILES): CN1CCC(CS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)(N(O)C=O)CC1
InChIKey: HECFJRXDSZZJLW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.5, ALogP 0.59, HBA 6, HBD 1, PSA 84.4, QED 0.42
Compound (SMILES): Cc1cc(Cl)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: VLNVWKDSFQRXHZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.01, ALogP 3.02, HBA 5, HBD 1, PSA 87.15, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c(C2CC2)c1
InChIKey: BZUGNOPIQMYMFU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.69, ALogP 2.34, HBA 7, HBD 1, PSA 121.29, QED 0.28
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: VYEJHVQIVKCLHC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 502.66, ALogP 1.77, HBA 7, HBD 1, PSA 121.29, QED 0.31
Compound (SMILES): Cc1ccncc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: STVUCRKRBAWCPC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 425.55, ALogP 1.76, HBA 6, HBD 1, PSA 100.04, QED 0.39
Compound (SMILES): O=CN(O)C1(CS(=O)(=O)N2CCC(CCc3ccccc3)CC2)CCOCC1
InChIKey: AWLKOGZBGNQOBA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.54, ALogP 2.06, HBA 5, HBD 1, PSA 87.15, QED 0.4
Compound (SMILES): Cc1ccccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: DVWZDEQXQWWQOU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 424.56, ALogP 2.37, HBA 5, HBD 1, PSA 87.15, QED 0.39
Compound (SMILES): Cc1cccnc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: IBSGSCYXBWXQDW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.55, ALogP 1.76, HBA 6, HBD 1, PSA 100.04, QED 0.39
Compound (SMILES): Cc1cc(C)c(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)cn1
InChIKey: OFQBKLDPHHFEPJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 439.58, ALogP 2.07, HBA 6, HBD 1, PSA 100.04, QED 0.38
Compound (SMILES): Cc1nsc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: BTKROMQYNIJXLC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.61, ALogP 2.13, HBA 7, HBD 1, PSA 100.04, QED 0.37
Compound (SMILES): Cc1cnc(C)c(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c1
InChIKey: QVHFARCMIMVLSZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.58, ALogP 2.07, HBA 6, HBD 1, PSA 100.04, QED 0.38
Compound (SMILES): Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2ncnc2n1
InChIKey: BWISZTGNXTUWEB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorotate as substrate by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.23, ALogP 3.47, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cccnc1
InChIKey: QAOMWMNQOYMGAR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT V559D/T670I double mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 492.55, ALogP 4.81, HBA 4, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using H-LRRASLG peptide substrate by Hotspot assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): O/N=C/c1c(O)ccc(-c2ccc(O)cc2)c1Cl
InChIKey: OGRZJPRETQPCLH-VIZOYTHASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 263.68, ALogP 3.23, HBA 4, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): O/N=C/c1c(O)ccc(-c2ccc(O)c(F)c2)c1Cl
InChIKey: CWBFECUIDZXHBY-OMCISZLKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 281.67, ALogP 3.37, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): COC(=O)N1CC2C(N3CCCC3)CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: AXYUYAKZZNNKDG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membranes after 150 mins by scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC2CCCC(N3CCCC3)C1CN2Cc1ccccc1
InChIKey: XSQRHBCVIUUUJP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain membranes
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 486.49, ALogP 5.27, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): COc1ccc(CNCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: HAKBJGAKWDBTMR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 433.6, ALogP 5.5, HBA 5, HBD 2, PSA 55.41, QED 0.39
Compound (SMILES): COc1cc2ncnc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
InChIKey: BFPJKUMKCZVVRO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 395.49, ALogP 1.05, HBA 7, HBD 2, PSA 119.67, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl
InChIKey: XEANIURBPHCHMG-SWLSCSKDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.91, ALogP 3.02, HBA 6, HBD 1, PSA 106.09, QED 0.77
Compound (SMILES): O=C(NCCCN1CCC(c2c(Cl)cccc2Cl)CC1)[C@H]1CCCN1Cc1ccccc1
InChIKey: UWHDLFOAIARROU-XMMPIXPASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Antagonist activity at nociceptin receptor in Swiss mouse vas deferens assessed as inhibition of electrically evoked twitches
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 474.48, ALogP 5.34, HBA 3, HBD 1, PSA 35.58, QED 0.52
Compound (SMILES): C(#C[C@H]1CCCN1)c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: WFMCRIANBABPQC-DHHYICGYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3/beta-4 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R4G9
Assay: Activity at alpha3beta4* nAChR in mouse interpeduncular nucleus assessed as [3H]ACh release by scintillation counting relative to control
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 172.23, ALogP 1.19, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): C(#C[C@H]1CCCN1)c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: JQXDYXPXGHIREC-AJEXTUDRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3/beta-4 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R4G9
Assay: Activity at alpha3beta4* nAChR in mouse interpeduncular nucleus assessed as [3H]ACh release by scintillation counting relative to control
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 173.22, ALogP 0.58, HBA 3, HBD 1, PSA 37.81, QED 0.58