lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(I)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12
InChIKey: BXHIXGPLFQBFFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 531.4, ALogP 3.37, HBA 8, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): O=C(c1ccccc1Cl)N1CCC(Cc2ccccc2)CC1
InChIKey: RBCUCXILXJXLTB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.83, ALogP 4.43, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): COc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: FSIWGHXVLYRBFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.41, ALogP 3.79, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: DLDAZIVPAOLETE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 293.41, ALogP 4.09, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N1CCC(Cc2ccccc2)CC1
InChIKey: LUHHARLTABWBTO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.38, ALogP 4.8, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C
InChIKey: RWVUEZAROXKXRT-VQLSFVLHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 917.14, ALogP 4.32, HBA 16, HBD 4, PSA 208.75, QED 0.2
Compound (SMILES): CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O
InChIKey: XJGBDJOMWKAZJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, ERK2 enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 815.1 nM (pChEMBL 6.090000152587891)
Descriptors: MW 310.39, ALogP 4.4, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: OSJJYEUEJRVVOD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 5.142 nM (pChEMBL 8.289999961853027)
Descriptors: MW 401.96, ALogP 4.53, HBA 4, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1.[Br-]
InChIKey: VPUGSHLBERYQGC-UHFFFAOYSA-M
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 368.5, ALogP 3.49, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
InChIKey: NMTBSNPBIGRZBL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.2, ALogP 2, HBA 6, HBD 0, PSA 104.1, QED 0.61
Compound (SMILES): CC(COc1ccccc1)NN
InChIKey: QNEXFJFTGQBXBJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.22, ALogP 0.92, HBA 3, HBD 2, PSA 47.28, QED 0.52
Compound (SMILES): COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC
InChIKey: DDHUTBKXLWCZCO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in Chinese hamster ovary cells heterologically expressing alpha-1C subunit
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 511.52, ALogP 5.29, HBA 4, HBD 0, PSA 36.92, QED 0.32
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CN)c3ccccc3)cc21.O=C(O)C(F)(F)F
InChIKey: YESZPTXRITXXAP-LMOVPXPDSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 447.5, ALogP 2.28, HBA 10, HBD 3, PSA 151.13, QED 0.38
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCNC)cc21.Cl
InChIKey: CENXLZQVCQOSRZ-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 385.43, ALogP 0.8, HBA 10, HBD 3, PSA 137.14, QED 0.42
Compound (SMILES): Cl.NS(=O)(=O)c1cccc(Nc2cc(-c3ccc(F)cc3)n[nH]2)c1
InChIKey: UEIAWDHXOBFRSL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 11570.1 nM (pChEMBL 4.940000057220459)
Descriptors: MW 332.36, ALogP 2.61, HBA 4, HBD 3, PSA 100.87, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1.Cl
InChIKey: LUZCFTLMLBCTTK-BJILWQEISA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 293.33, ALogP 2.75, HBA 5, HBD 2, PSA 87.58, QED 0.77
Compound (SMILES): Cc1cc(-c2ccco2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1.Cl
InChIKey: OXUXFBQTNQPGCQ-IPZCTEOASA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 343.39, ALogP 4.31, HBA 5, HBD 1, PSA 80.49, QED 0.6
Compound (SMILES): Cc1cc(-c2ccccn2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1.Cl
InChIKey: RGNYFCKORHOKTQ-UHDJGPCESA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 32609 nM (pChEMBL 4.489999771118164)
Descriptors: MW 354.42, ALogP 4.11, HBA 5, HBD 1, PSA 80.24, QED 0.6
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2nccc(N(C)c3ccc4c(C)n[nH]c4c3)n2)c1.Cl
InChIKey: AZCBRJLSKDKJBS-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 32609 nM (pChEMBL 4.489999771118164)
Descriptors: MW 452.54, ALogP 3.98, HBA 8, HBD 2, PSA 113.1, QED 0.43
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1C.Cl
InChIKey: DOYSAAFZVDAQAN-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)cc3)cc2)CC1.Cl
InChIKey: MONYSEUXOGIOOS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Further kinetic evaluation of compounds supplied by Sanofi against AuroraA within a BIAcore3000 instrument
Measurement: Kd = 20.51 nM (pChEMBL 7.690000057220459)
Descriptors: MW 628.76, ALogP 4.56, HBA 9, HBD 3, PSA 139.87, QED 0.24
Compound (SMILES): CN(c1ccc(NC(=O)NCCN2CCOCC2)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.Cl
InChIKey: NOIDWOQNGSHXOA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 539.66, ALogP 2.99, HBA 9, HBD 3, PSA 128.79, QED 0.36
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(CS(C)(=O)=O)cc3)n2)cc1.Cl
InChIKey: MUZOXFIYPZZDCU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 497.63, ALogP 3.22, HBA 8, HBD 3, PSA 119.56, QED 0.39
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cc2[nH]1.Cl
InChIKey: GCMIPJOZVCEMOU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 451.87, ALogP 5.83, HBA 5, HBD 4, PSA 117.37, QED 0.3
Compound (SMILES): COC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1.O=S(=O)(O)O
InChIKey: LCFRJLLZJJURNJ-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 519.48, ALogP 6.69, HBA 5, HBD 4, PSA 108.14, QED 0.22
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c3)ccc2[nH]1.Cl
InChIKey: FIFYQOXBCARPBQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 16343.2 nM (pChEMBL 4.789999961853027)
Descriptors: MW 503.41, ALogP 6.34, HBA 5, HBD 4, PSA 117.37, QED 0.24
Compound (SMILES): Cl.O=C(Nc1ccc(Oc2ccc3[nH]c(NC(=O)c4ccco4)nc3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: GQMGDJGIMHECBU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 539.45, ALogP 7, HBA 5, HBD 4, PSA 121.28, QED 0.17
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2s1.Cl
InChIKey: QMTGTQNHZXEXLD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 12981.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 520.46, ALogP 7.07, HBA 6, HBD 3, PSA 101.58, QED 0.24
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)ccc2[nH]1.Cl
InChIKey: OEYVBXJCSSKWJW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 14565.9 nM (pChEMBL 4.840000152587891)
Descriptors: MW 417.43, ALogP 5.18, HBA 5, HBD 4, PSA 117.37, QED 0.36
Compound (SMILES): CN1CCN(CCCNc2nc3ccc(Oc4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)cc3[nH]2)CC1.Cl
InChIKey: ZTYWWSYUDYNRMS-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 23085.4 nM (pChEMBL 4.639999866485596)
Descriptors: MW 585.61, ALogP 6.21, HBA 6, HBD 4, PSA 97.55, QED 0.14
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cccc(C(=O)O)c4)cc3)ccc2[nH]1.Cl
InChIKey: LIRNSPSAYSNIME-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 41052.3 nM (pChEMBL 4.389999866485596)
Descriptors: MW 461.43, ALogP 4.88, HBA 6, HBD 5, PSA 154.67, QED 0.27
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3CCCN3)c21.O=C(O)C(F)(F)F
InChIKey: QQQGLCMEJYJOMK-YDALLXLXSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 411.47, ALogP 1.34, HBA 10, HBD 3, PSA 137.14, QED 0.53
Compound (SMILES): Cl.c1ccc(Cc2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: FNFDRKGPSWNLTB-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 351.41, ALogP 4.84, HBA 4, HBD 2, PSA 66.49, QED 0.49
Compound (SMILES): Cc1ccc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)cc1O.Cl
InChIKey: QZFLQLMWGKMMGY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 1456.6 nM (pChEMBL 5.840000152587891)
Descriptors: MW 335.37, ALogP 3.08, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): Cl.NC(=O)c1cccc(Nc2nccc(Nc3cccc(F)c3)n2)c1
InChIKey: JSNDMDCDIXZZDC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 323.33, ALogP 3.2, HBA 5, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)NCCN(C)C)cc4)ncnc32)c1.Cl
InChIKey: PMDIOXBUJXUENT-KVQMOARXSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 16343.2 nM (pChEMBL 4.789999961853027)
Descriptors: MW 458.53, ALogP 2.56, HBA 9, HBD 2, PSA 109.56, QED 0.29
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)o1.Cl
InChIKey: URAIHJKKRZAQEB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 528.63, ALogP 5.35, HBA 8, HBD 2, PSA 106.35, QED 0.22
Compound (SMILES): CS(=O)(=O)CCNCc1coc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)c1.Cl
InChIKey: ZEISXVZSRKYNKM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 12981.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 528.63, ALogP 5.35, HBA 8, HBD 2, PSA 106.35, QED 0.22
Compound (SMILES): CS(=O)(=O)CCNCc1ccoc1-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1.Cl
InChIKey: SRQLXMOPGYRMCT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 528.63, ALogP 5.35, HBA 8, HBD 2, PSA 106.35, QED 0.22
Compound (SMILES): O=C(O)C(F)(F)F.[O-][S+]1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1
InChIKey: HENOKQUXXFVOCS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 577.08, ALogP 6.57, HBA 7, HBD 1, PSA 86.48, QED 0.21
Compound (SMILES): Cl.[O-][S+]1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6ccccc6)c(F)c5)c4c3)o2)CC1
InChIKey: ZZXNOEUJHJIRJJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 16343.2 nM (pChEMBL 4.789999961853027)
Descriptors: MW 542.64, ALogP 5.92, HBA 7, HBD 1, PSA 86.48, QED 0.24
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Br)c4)c3c2)o1.Cl
InChIKey: GTCSPWZAYYRZHP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 607.53, ALogP 6.11, HBA 8, HBD 2, PSA 106.35, QED 0.17
Compound (SMILES): Cl.[O-][S+]1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6ccccc6)c(Cl)c5)c4c3)o2)CC1
InChIKey: SQRHHRZDUXEKBV-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 559.09, ALogP 6.43, HBA 7, HBD 1, PSA 86.48, QED 0.22
Compound (SMILES): CCCN(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cl
InChIKey: PNYRMDAVOUGHJW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 623.15, ALogP 7.26, HBA 8, HBD 1, PSA 97.56, QED 0.15
Compound (SMILES): Cl.O=S(=O)(CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)c1ccccc1
InChIKey: OLQUANHFOAQEPI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 643.14, ALogP 7.57, HBA 8, HBD 2, PSA 106.35, QED 0.13
Compound (SMILES): Cc1cc(Cl)cc2c1NC(=O)C2=NNc1ccc(S(N)(=O)=O)cc1
InChIKey: YWGGNXADJYGMJY-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 364.81, ALogP 2.06, HBA 5, HBD 3, PSA 113.65, QED 0.72
Compound (SMILES): Cc1cccc2c1NC(=O)/C2=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AEVUOGUMOQAWBH-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 330.37, ALogP 1.41, HBA 5, HBD 3, PSA 113.65, QED 0.74
Compound (SMILES): Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1C.O=C(O)C(F)(F)F
InChIKey: BAQDKMDAORZIMZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 46061.5 nM (pChEMBL 4.340000152587891)
Descriptors: MW 443.53, ALogP 5.48, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): O=C(O)/C=C/C(=O)O.OCCCNc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(C(F)(F)F)ccc23)n1
InChIKey: NIYPUFWRJTYAKU-WLHGVMLRSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 32609 nM (pChEMBL 4.489999771118164)
Descriptors: MW 431.39, ALogP 4.41, HBA 6, HBD 2, PSA 75.34, QED 0.35
Compound (SMILES): CN(C)CCCNc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(C(F)(F)F)ccc23)n1.CS(=O)(=O)O
InChIKey: VXXRMUXEIWYVDP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 41052.3 nM (pChEMBL 4.389999866485596)
Descriptors: MW 458.46, ALogP 4.98, HBA 6, HBD 1, PSA 58.35, QED 0.31
Compound (SMILES): Cl.Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: VVZKVERLAIBFRB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 23085.4 nM (pChEMBL 4.639999866485596)
Descriptors: MW 338.39, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): Cl.O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3s2)C1)N1CCOCC1
InChIKey: LGOFDYJCRIMGHI-ZHEQYFEDSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 579.69, ALogP 4.38, HBA 10, HBD 2, PSA 106.43, QED 0.3
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Cc5ccccc5)cc4)c3s2)C1)N1CCOCC1
InChIKey: RRZNKYJMPHVLDI-JIMLSGQQSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 23085.4 nM (pChEMBL 4.639999866485596)
Descriptors: MW 539.66, ALogP 4.58, HBA 8, HBD 2, PSA 88.61, QED 0.36
Compound (SMILES): COc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1.Cl
InChIKey: MLKBEZWZIXORGM-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 357.41, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.53
Compound (SMILES): Cl.Oc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)c1
InChIKey: IBPFBGKKYDZPON-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 23085.4 nM (pChEMBL 4.639999866485596)
Descriptors: MW 313.36, ALogP 4.51, HBA 3, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1.Cl.O
InChIKey: UUHBCVPHICUOOF-HIKCQHJYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: DAXYUDFNWXHGBE-XYEDMTIPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in HEK293 cells incubated for 120 mins by radiometric scintillation analysis
Measurement: Ki = 109.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.48, ALogP 2.7, HBA 5, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: DAXYUDFNWXHGBE-NRAMRBJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in HEK293 cells incubated for 120 mins by radiometric scintillation analysis
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 384.48, ALogP 2.7, HBA 5, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccc(F)cc2F)c(Cl)c1)c1ccccn1
InChIKey: SKDFGZFJZHTMNM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 387.77, ALogP 4.52, HBA 3, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1Cl)c1cc(Cl)cc(Cl)c1
InChIKey: IWGZEKUPSFRPRA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 420.68, ALogP 5.55, HBA 3, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cncs2)c(Cl)c1)c1ccccn1
InChIKey: ANIACALCXMZPED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 358.81, ALogP 3.7, HBA 5, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2nccs2)c(Cl)c1)c1ccccn1
InChIKey: NRPKYBDEADBVNE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 358.81, ALogP 3.7, HBA 5, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cccs2)c(Cl)c1)c1ccccn1
InChIKey: WPLQVOUZACIKEY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 357.82, ALogP 4.3, HBA 4, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): Cn1c(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2Cl)cc2ccccc21
InChIKey: ZXTBBQGJJBRESR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 404.86, ALogP 4.73, HBA 4, HBD 2, PSA 76.02, QED 0.52
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccc(-c3ccccc3)o2)c(Cl)c1)c1ccccn1
InChIKey: KEWYSNOANSWYSR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 417.85, ALogP 5.5, HBA 4, HBD 2, PSA 84.23, QED 0.45
Compound (SMILES): CO[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O[C@@H]3O[C@@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@@H](COS(=O)(=O)[O-])[C@@H](OC)[C@H](OC)[C@H]5NS(=O)(=O)[O-])[C@H](OC)[C@H]4OC)[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OC)[C@H]2OS(=O)(=O)[O-])[C@@H](OC)[C@@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: UFKQTIJNHAPVKA-ACPDZBGRSA-D
Target: Antithrombin-III (SINGLE PROTEIN), Homo sapiens
UniProt: P01008
Assay: Dissociation constant for Antithrombin-III
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1593.42
Compound (SMILES): O=S(=O)([O-])c1ccc2c(c1)cc(S(=O)(=O)[O-])c1nn(-c3ccc(/C=C/c4ccc(-n5nc6c(S(=O)(=O)[O-])cc7cc(S(=O)(=O)[O-])ccc7c6n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: AZCBNVNASMXDTC-IRTUOLCXSA-H
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 994.98, ALogP 3.11, HBA 18, HBD 6, PSA 387.64, QED 0.08
Compound (SMILES): Cc1nc(/N=N/c2cc([N+](=O)[O-])ccc2Cl)c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+]
InChIKey: VLNWYJFCKRYEJA-QIKYXUGXSA-L
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.7, ALogP 3.49, HBA 9, HBD 3, PSA 184.81, QED 0.19
Compound (SMILES): O=C(c1ccccc1)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccccc1
InChIKey: VECIERRNHRQJGV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 5.5, HBA 3, HBD 1, PSA 45.47, QED 0.39
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccccc1
InChIKey: HGRCJSALWSEGCY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 454.96, ALogP 6.16, HBA 3, HBD 1, PSA 45.47, QED 0.33
Compound (SMILES): COc1ccc(C(=O)N(CC(O)Cn2c3ccccc3c3ccccc32)c2ccccc2)cc1
InChIKey: ZAYCQQGIBBCCGW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 450.54, ALogP 5.51, HBA 4, HBD 1, PSA 54.7, QED 0.36
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccccc1
InChIKey: RNXCAXMTOYHQBD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 489.4, ALogP 6.81, HBA 3, HBD 1, PSA 45.47, QED 0.28
Compound (SMILES): O=C(c1ccccc1)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc(C(F)(F)F)cc1
InChIKey: WRZWNGDNMKKPBC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.51, ALogP 6.52, HBA 3, HBD 1, PSA 45.47, QED 0.3
Compound (SMILES): O=C(c1ccccc1)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIKey: NEQSBPZDCBNIIP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.51, ALogP 5.41, HBA 5, HBD 1, PSA 88.61, QED 0.26
Compound (SMILES): O=C(c1ccccc1)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc(Cl)cc1
InChIKey: FYULGPMPZOUQPJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.96, ALogP 6.16, HBA 3, HBD 1, PSA 45.47, QED 0.33
Compound (SMILES): O=C(c1ccccc1)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc(F)cc1
InChIKey: PKJXVBZQRZMDIA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.5, ALogP 5.64, HBA 3, HBD 1, PSA 45.47, QED 0.37
Compound (SMILES): Cc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)C(=O)c2ccccc2)cc1
InChIKey: HQLAXWUPSZVHQG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 5.81, HBA 3, HBD 1, PSA 45.47, QED 0.37
Compound (SMILES): O=C(c1ccccc1)N(Cc1ccccc1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: VFYUPGNLMSNIOO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 5.5, HBA 3, HBD 1, PSA 45.47, QED 0.37
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: VTHRKVLASAECSE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.98, ALogP 6.15, HBA 3, HBD 1, PSA 45.47, QED 0.31
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccccc2)CC(O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: KNWSYXWWMCAJDX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 5.51, HBA 4, HBD 1, PSA 54.7, QED 0.33
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N(Cc1ccccc1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: XZCIUWVNZISEMV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.43, ALogP 6.8, HBA 3, HBD 1, PSA 45.47, QED 0.27
Compound (SMILES): O=C(c1ccccc1)N(Cc1ccc(Cl)cc1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: DKWGDRVXIFBVMZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.98, ALogP 6.15, HBA 3, HBD 1, PSA 45.47, QED 0.31
Compound (SMILES): Cc1ccc(CN(CC(O)Cn2c3ccccc3c3ccccc32)C(=O)c2ccccc2)cc1
InChIKey: ARRZZOCFOXLNCS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.57, ALogP 5.81, HBA 3, HBD 1, PSA 45.47, QED 0.34
Compound (SMILES): COc1ccc(CN(CC(O)Cn2c3ccccc3c3ccccc32)C(=O)c2ccccc2)cc1
InChIKey: PXFOVLUPYXVYAH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 5.51, HBA 4, HBD 1, PSA 54.7, QED 0.33
Compound (SMILES): O=C(c1ccccc1)N(CCc1ccccc1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: SAVNFICIQAMBBZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 448.57, ALogP 5.54, HBA 3, HBD 1, PSA 45.47, QED 0.34
Compound (SMILES): O=C(c1ccccc1)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCCCC1
InChIKey: LLCAZQCQLFVRTL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 5.63, HBA 3, HBD 1, PSA 45.47, QED 0.43
Compound (SMILES): CC(C)S(=O)(=O)NCCCCCNc1nc(-c2cccnc2)cs1
InChIKey: AQRWIECSMCJORF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 368.53, ALogP 3.12, HBA 6, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): Cc1nccnc1-c1csc(NCCCCCNS(=O)(=O)C(C)C)n1
InChIKey: PGVQVWMBWPXGHL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 1851 nM (pChEMBL 5.730000019073486)
Descriptors: MW 383.54, ALogP 2.82, HBA 7, HBD 2, PSA 96.87, QED 0.61
Compound (SMILES): CC(C)S(=O)(=O)NCCCCCNc1nc(-c2ccsc2)cs1
InChIKey: PANOLYPJHRNFMC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 373.57, ALogP 3.78, HBA 6, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): Cc1nc(C)c(-c2csc(NCCCCCNS(=O)(=O)C(C)C)n2)s1
InChIKey: CSUGCPWZZFOQDN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 402.61, ALogP 3.79, HBA 7, HBD 2, PSA 83.98, QED 0.59
Compound (SMILES): CC(C)S(=O)(=O)NCCCCCNc1nc2c(s1)CCSc1ccccc1-2
InChIKey: NTGZSZDMGGXEFU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.65, ALogP 4.37, HBA 6, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): CC(C)S(=O)(=O)NCCOCCNc1nc(-c2ccccn2)cs1
InChIKey: KPJVRTFEMTXQJB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 370.5, ALogP 1.96, HBA 7, HBD 2, PSA 93.21, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(CCNc2nc(-c3ccccn3)cs2)CC1
InChIKey: IDEXWQHLEANJJW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.55, ALogP 1.97, HBA 7, HBD 1, PSA 78.43, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1
InChIKey: MWNVVXNYGOUFQJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 369.52, ALogP 2.18, HBA 6, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): NS(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1
InChIKey: MVIHVFVEMJXOIS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 341.46, ALogP 1.58, HBA 6, HBD 3, PSA 110, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1
InChIKey: GVWURXDSEAKHSQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 397.57, ALogP 2.96, HBA 6, HBD 2, PSA 87.22, QED 0.54
Compound (SMILES): O=S(=O)(NCCCCCNc1nc(-c2ccccn2)cs1)N1CCOCC1
InChIKey: TVUDHDYQPKHVFX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 411.55, ALogP 1.95, HBA 7, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): CC1CN(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)CC(C)O1
InChIKey: NQYAYRLQJGLJPY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 439.61, ALogP 2.73, HBA 7, HBD 2, PSA 96.45, QED 0.55
Compound (SMILES): CN1CCN(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)CC1
InChIKey: QKJINSZAQQSSGL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 424.6, ALogP 1.87, HBA 7, HBD 2, PSA 90.46, QED 0.57
Compound (SMILES): COCCN(CCOC)S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1
InChIKey: UXSSDLNEEIIHNH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 457.62, ALogP 2.22, HBA 8, HBD 2, PSA 105.68, QED 0.37
Compound (SMILES): Brc1ccccc1-c1cnn[nH]1
InChIKey: FMNFGAAZKHHVAD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Uncompetitive inhibition of human recombinant indoleamine-2,3-dioxygenase expressed in Escherichia coli BL21 using L-tryptophan as substrate by Dixon plot analysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 224.06, ALogP 2.23, HBA 2, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Clc1ccccc1-c1cnn[nH]1
InChIKey: PINMMJBKQZJEDY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine-2,3-dioxygenase expressed in Escherichia coli BL21 using L-tryptophan as substrate after 30 mins by microplate reader analysis
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 179.61, ALogP 2.13, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Fc1ccc(-c2cnn[nH]2)cc1
InChIKey: KYQRWVUQWNZHFU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 163.16, ALogP 1.61, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COC(=O)CNc1nc(N)c(C(=O)NC(=N)N)nc1Cl.Cl
InChIKey: OMMRUTKKDIJDGC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 301.69, ALogP -1.08, HBA 8, HBD 5, PSA 169.1, QED 0.27
Compound (SMILES): CCOC(=O)CCNc1nc(N)c(C(=O)NC(=N)N)nc1Cl.Cl
InChIKey: DOJSUJIYJNVNOW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.75, ALogP -0.3, HBA 8, HBD 5, PSA 169.1, QED 0.27
Compound (SMILES): CCOP(=O)(CNc1nc(N)c(C(=O)NC(=N)N)nc1Cl)OCC.Cl
InChIKey: AQQGEUWRJKFQKH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 379.75, ALogP 0.97, HBA 9, HBD 5, PSA 178.33, QED 0.25
Compound (SMILES): CCOP(=O)(CCNc1nc(N)c(C(=O)NC(=N)N)nc1Cl)OCC.Cl
InChIKey: KKISIFKDOMRNCV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 393.77, ALogP 1.01, HBA 9, HBD 5, PSA 178.33, QED 0.23
Compound (SMILES): CCOP(=O)(NNc1nc(N)c(C(=O)NC(=N)N)nc1Cl)OCC.Cl
InChIKey: VKKJKDICGIAQQU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.73, ALogP 0.43, HBA 9, HBD 6, PSA 190.36, QED 0.16
Compound (SMILES): Cl.N#CCNc1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: AOZDIOAZRJAMCU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.67, ALogP -0.73, HBA 7, HBD 5, PSA 166.59, QED 0.27
Compound (SMILES): Cl.N#CCCNc1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: HRHVPXCYKXNTHL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.7, ALogP -0.34, HBA 7, HBD 5, PSA 166.59, QED 0.29
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(NCCc2nnn[nH]2)nc1N
InChIKey: VRVFVGKRBSKXPT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 325.72, ALogP -1.5, HBA 9, HBD 6, PSA 197.26, QED 0.28
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(NCc2ccccc2)nc1N
InChIKey: PXAMIRVIUOFITF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.76, ALogP 0.95, HBA 6, HBD 5, PSA 142.8, QED 0.42
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(NCc2ccccn2)nc1N
InChIKey: LJIDKPUQIJLDKU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 320.74, ALogP 0.34, HBA 7, HBD 5, PSA 155.69, QED 0.4
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(NCc2cccnc2)nc1N
InChIKey: VVRCSXYOHGJIHT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 320.74, ALogP 0.34, HBA 7, HBD 5, PSA 155.69, QED 0.4
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(NCc2ccncc2)nc1N
InChIKey: GFXHMEHQPRBVQC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 320.74, ALogP 0.34, HBA 7, HBD 5, PSA 155.69, QED 0.4
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(NCc2ccc(F)cc2)nc1N
InChIKey: WRZUIOYARPBVTQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 337.75, ALogP 1.09, HBA 6, HBD 5, PSA 142.8, QED 0.42