lovingscience/chembl-v37-raw-activities huggingface dataset:
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-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 = 9500 nM (pChEMBL 5.019999980926514)
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-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 = 3300 nM (pChEMBL 5.480000019073486)
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-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 = 28000 nM (pChEMBL 4.550000190734863)
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-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 174.25, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(C2CC3CCN2CC3)cn1
InChIKey: DBDHROHTSJKZDU-UHFFFAOYSA-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 = 2400 nM (pChEMBL 5.619999885559082)
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-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 = 41000 nM (pChEMBL 4.389999866485596)
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: Antagonist activity at histamine H3 receptor in rat cortical hemispheres assessed as inhibition of forskolin stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 1.82 nM (pChEMBL 8.739999771118164)
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 H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine H2 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 D816V mutant incubated for 1 hr by kinase binding assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Inhibition of mGluR8
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human NPYY4
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 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): Cc1cc(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c(C)cn1
InChIKey: FUEVUWZQRYWTIH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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: 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 > 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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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: 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 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: 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 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: 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 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: 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 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: 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 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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): Cc1cc(Cl)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: VLNVWKDSFQRXHZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 1800 nM (pChEMBL 5.744999885559082)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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), Mus musculus
UniProt: O35435
Assay: Inhibition of mouse 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 > 30000 nM (pChEMBL 4.5229997634887695)
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 wild type KIT (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 = 2.1 nM (pChEMBL 8.680000305175781)
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: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/Cyclin E using Histone H1 substrate by Hotspot assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7270 nM (pChEMBL 5.139999866485596)
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 = 333 nM (pChEMBL 6.480000019073486)
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: 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 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 486.49, ALogP 5.27, HBA 3, HBD 0, PSA 26.79, QED 0.58
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 in human MDA-MB-231 cells using p-Nph-5'-TMP as substrate at pH 9.5 measured after 60 mins by spectrophotometry based analysis
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 395.49, ALogP 1.05, HBA 7, HBD 2, PSA 119.67, QED 0.72
Compound (SMILES): CNC(=O)c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIKey: DGWKVXVCPCPOAK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using gamma-33P-ATP as substrate by scintillation counting
Measurement: IC50 = 6692 nM (pChEMBL 5.170000076293945)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 235.37, ALogP 3.36, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cn1
InChIKey: ZWQSPUPMQMBACD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 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): Cc1cc(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c(C)cn1
InChIKey: FUEVUWZQRYWTIH-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 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: 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 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
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: 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 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: 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 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: 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 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: 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 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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: 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 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: 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 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 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: 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 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: 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 427.57, ALogP 2.82, HBA 6, HBD 1, PSA 103.95, QED 0.39
Compound (SMILES): Cc1cc(Cl)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: VLNVWKDSFQRXHZ-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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 439.58, ALogP 2.07, HBA 6, HBD 1, PSA 100.04, QED 0.38
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] 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): 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 = 452 nM (pChEMBL 6.340000152587891)
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: 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 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 486.49, ALogP 5.27, HBA 3, HBD 0, PSA 26.79, QED 0.58
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: Binding affinity to ENPP1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.49, ALogP 1.05, HBA 7, HBD 2, PSA 119.67, QED 0.72
Compound (SMILES): CNC(=O)c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIKey: DGWKVXVCPCPOAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from rat histamine H3 receptor expressed in HEK293 cells after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
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: Inhibition of human KIT using gamma-33P-ATP as substrate by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]3-methoxy-5-(2-pyridinylethynyl) pyridine from mGluR5 allosteric site
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 235.37, ALogP 3.36, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cn1
InChIKey: ZWQSPUPMQMBACD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 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): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: ISHINUUQDKDNHQ-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 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)C3CCC3)CC2)CC1
InChIKey: IIJIMCYNCLMHHL-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 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: 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 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: 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 477.61, ALogP 1.06, HBA 8, HBD 1, PSA 138.09, QED 0.33
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOC(C)(C)C2)CC1
InChIKey: PSAIRTKPKUWNNP-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 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: 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 442.58, ALogP 1.58, HBA 7, HBD 1, PSA 107.19, QED 0.37
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met using KKKSPGEYVNIEFG 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): 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 recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.49, ALogP 1.05, HBA 7, HBD 2, PSA 119.67, QED 0.72
Compound (SMILES): CNC(=O)c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIKey: DGWKVXVCPCPOAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-R-alpha-ethylhistamine from human histamine H3 receptor expressed in HEK293 cells after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 0.1905 nM (pChEMBL 9.720000267028809)
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: Inhibition of human KIT D816H using gamma-33P-ATP as substrate by scintillation counting
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 382.47, ALogP 3.34, HBA 6, HBD 0, PSA 58.04, QED 0.54
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cn1
InChIKey: ZWQSPUPMQMBACD-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 = 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): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] by Hotspot assay
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
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 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.49, ALogP 1.05, HBA 7, HBD 2, PSA 119.67, QED 0.72
Compound (SMILES): CNC(=O)c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIKey: DGWKVXVCPCPOAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
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: Inhibition of human KIT D816V using gamma-33P-ATP as substrate by scintillation counting
Measurement: IC50 = 2823 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.47, ALogP 3.34, HBA 6, HBD 0, PSA 58.04, QED 0.54
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R mutant using poly[Glu:Tyr] by Hotspot assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
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: Inhibition of human KIT V560G using gamma-33P-ATP as substrate by scintillation counting
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 382.47, ALogP 3.34, HBA 6, HBD 0, PSA 58.04, QED 0.54
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R, T790M mutant using poly[Glu:Tyr] 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): c1ccc(Cc2cnc(N3CCN(c4ncnc5ccccc45)CC3)nc2)cc1
InChIKey: YHUSVRKNGDYNRY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRA D842V using gamma-33P-ATP as substrate by scintillation counting
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 382.47, ALogP 3.34, HBA 6, HBD 0, PSA 58.04, QED 0.54
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M mutant using poly[Glu:Tyr] 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): c1ccc(Cc2cnc(N3CCN(c4ncnc5ccccc45)CC3)nc2)cc1
InChIKey: YHUSVRKNGDYNRY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRA V561D using gamma-33P-ATP as substrate by scintillation counting
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 382.47, ALogP 3.34, HBA 6, HBD 0, PSA 58.04, QED 0.54
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: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of human EPHA2 using poly[Glu:Tyr] peptide substrate by Hotspot assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
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: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of human EPHA3 using poly[Glu:Tyr] peptide substrate by Hotspot assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
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: Ephrin type-A receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15375
Assay: Inhibition of human EPHA7 using poly[Glu:Tyr] peptide substrate by Hotspot assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG peptide substrate by Hotspot assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
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: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using poly[Glu:Tyr] peptide substrate by Hotspot assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
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: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using poly[Glu:Tyr] peptide substrate by Hotspot assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
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: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using poly[Glu:Tyr] peptide substrate by Hotspot assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
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: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR1 using poly[Glu:Tyr] by Hotspot assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using poly[Glu:Tyr] by Hotspot assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
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: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3 using poly[Glu:Tyr] by Hotspot assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37