lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(N2CCN(CCN3CCCCCC3)C2=O)c1
InChIKey: MQISIMYBHGTURV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 301.43, ALogP 3.11, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
InChIKey: NVRXTLZYXZNATH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.37, ALogP 3.07, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: OINCRSHJNMRVSX-YRNVUSSQSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 471.54, ALogP 5.03, HBA 7, HBD 4, PSA 116.24, QED 0.17
Compound (SMILES): CCCCc1cnc(C(CCCO)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: IZKNYADXWAWXCN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonistic activity at rat BRS3 expressed in HEK293AEO at 10 uM by aequorin bioluminescence assay
Measurement: EC50 = 174.3 nM (pChEMBL 6.760000228881836)
Descriptors: MW 406.53, ALogP 5.22, HBA 3, HBD 3, PSA 86.21, QED 0.41
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1COc1ccccc1
InChIKey: HIIVUZRNMMABGG-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 467.57, ALogP 4.78, HBA 5, HBD 3, PSA 83.48, QED 0.28
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(CCn2cccc2)c1
InChIKey: HMWNNRGLQQFFPN-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.57, ALogP 4.24, HBA 5, HBD 3, PSA 79.18, QED 0.3
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(-c2ncc[nH]2)c1
InChIKey: LMXFTCYGVHDWNT-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 427.51, ALogP 3.59, HBA 5, HBD 4, PSA 102.93, QED 0.31
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)c1
InChIKey: BRXXHSMZWQFXJQ-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.6, ALogP 4.98, HBA 4, HBD 3, PSA 74.25, QED 0.27
Compound (SMILES): c1ccc(-c2ccc(OCCNCC3COC(c4ccccc4)(c4ccccc4)O3)cc2)cc1
InChIKey: FBYVWPPEENYVFP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.57, ALogP 5.64, HBA 4, HBD 1, PSA 39.72, QED 0.33
Compound (SMILES): c1ccc(-c2cccc(OCCNCC3COC(c4ccccc4)(c4ccccc4)O3)c2)cc1
InChIKey: YMKDCAYLGKAORC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.57, ALogP 5.64, HBA 4, HBD 1, PSA 39.72, QED 0.33
Compound (SMILES): c1ccc(-c2ccccc2OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: QTXPSJZUMKDMGD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 451.57, ALogP 5.64, HBA 4, HBD 1, PSA 39.72, QED 0.33
Compound (SMILES): CC(C)Oc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: RBDSAWBTGMXGTK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 433.55, ALogP 4.76, HBA 5, HBD 1, PSA 48.95, QED 0.47
Compound (SMILES): Cc1ccc(N2CCN(CCN3CCCCCC3)C2=O)cc1
InChIKey: INKAJKATDMQGKQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 301.43, ALogP 3.11, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): COc1cccc(N2CCN(CCN3CCCCCC3)C2=O)c1
InChIKey: ULMBXLAVXIEGRS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 317.43, ALogP 2.81, HBA 3, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cccc(C(F)(F)F)c1
InChIKey: GPOXSHFDBBJUJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 355.4, ALogP 3.82, HBA 2, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccccc1
InChIKey: NBYFBVZSSQUNTB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 287.41, ALogP 2.8, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cccc(F)c1
InChIKey: HLJDGDVDXPMCOC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 305.4, ALogP 2.94, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccc(F)cc1
InChIKey: XNCGQUVERWAFRR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 305.4, ALogP 2.94, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CCC(CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: LWANFAFTTOKZAX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.52, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.39
Compound (SMILES): COc1ccc2[nH]n(CC3(C)NC(=O)NC3=O)c(=O)c2c1
InChIKey: PIEMRKVLYXWKFP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 4599 nM (pChEMBL 5.340000152587891)
Descriptors: MW 290.28, ALogP -0.06, HBA 5, HBD 3, PSA 105.22, QED 0.69
Compound (SMILES): CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: CXXVJZRGOOIVOD-SANMLTNESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2b receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.76, ALogP 4.61, HBA 7, HBD 0, PSA 88.1, QED 0.49
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(CCc2ccccc2)cc1
InChIKey: AKRPUMDJXZZYRZ-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 465.6, ALogP 4.98, HBA 4, HBD 3, PSA 74.25, QED 0.27
Compound (SMILES): Cc1ccc(N2CCCC2)c(C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1
InChIKey: LHCFSNPXYUWJLQ-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 444.58, ALogP 4.11, HBA 5, HBD 3, PSA 77.49, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c(N2CCCC2)c1
InChIKey: DYXJOAWSFXOAAY-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 444.58, ALogP 4.11, HBA 5, HBD 3, PSA 77.49, QED 0.43
Compound (SMILES): CCOc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: CLADBLWFXVASRD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 419.52, ALogP 4.37, HBA 5, HBD 1, PSA 48.95, QED 0.49
Compound (SMILES): COc1cc(OC)cc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)c1
InChIKey: IWORSPYCCXFFAN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.52, ALogP 3.99, HBA 6, HBD 1, PSA 58.18, QED 0.49
Compound (SMILES): COc1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)cc1OC
InChIKey: NTHBZKNEJJJYGF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.52, ALogP 3.99, HBA 6, HBD 1, PSA 58.18, QED 0.49
Compound (SMILES): COc1cccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)c1OC
InChIKey: JFRSZDORAGVQRA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 435.52, ALogP 3.99, HBA 6, HBD 1, PSA 58.18, QED 0.49
Compound (SMILES): CCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: YVOORFIEOOKETM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 291.28, ALogP 3.99, HBA 3, HBD 0, PSA 49.57, QED 0.86
Compound (SMILES): CCCc1cc(-c2ccccc2)nc(C#N)n1
InChIKey: IUPDRSKJKKTVKP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 223.28, ALogP 2.97, HBA 3, HBD 0, PSA 49.57, QED 0.8
Compound (SMILES): CCCc1cc(-c2ccccc2C(F)(F)F)nc(C#N)n1
InChIKey: IJNQZOFEOIIHFT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.28, ALogP 3.99, HBA 3, HBD 0, PSA 49.57, QED 0.86
Compound (SMILES): CCCc1cc(-c2ccc(C(F)(F)F)cc2)nc(C#N)n1
InChIKey: YAQSQYLEPKUMCU-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.28, ALogP 3.99, HBA 3, HBD 0, PSA 49.57, QED 0.86
Compound (SMILES): CCCc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: AKJKYYDGUADZBI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.72, ALogP 4.64, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)c(F)c(OCC)c1
InChIKey: HLJJIAHWHFVNJB-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.49, ALogP 4.84, HBA 6, HBD 1, PSA 59.76, QED 0.57
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)c(F)cc1OCCO
InChIKey: FPAGTDZCHLDYCL-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.49, ALogP 3.81, HBA 7, HBD 2, PSA 79.99, QED 0.54
Compound (SMILES): CC(C)Oc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC(C)C)c1
InChIKey: CXPKYGRXQJDDNM-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 5.48, HBA 6, HBD 1, PSA 59.76, QED 0.52
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NC(=O)C5CCC5)ccc4o3)CC2)ccc1OC
InChIKey: YTIWDXUZCLTCIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.59, ALogP 5.05, HBA 7, HBD 2, PSA 88.86, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1ccc(-c2ccnc(N)n2)s1)C(N)=O
InChIKey: RVSXZFNWIKKCIQ-JCYYIGJDSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma in presence of 100 uM ATP
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 887.13, ALogP -0.65, HBA 13, HBD 14, PSA 390.21, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1cccc(-c2ccncc2)c1)C(N)=O
InChIKey: DYGFSCBDKCOJFV-CKOYEXALSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of ARC583 from ROCK2
Measurement: Kd = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 865.1, ALogP 0.31, HBA 10, HBD 13, PSA 351.3, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1cccc(-c2ccnc(N)n2)c1)C(N)=O
InChIKey: JMGYGTNBCVNXBS-XWHIBYANSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of ARC583 from ROCK2
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 881.1, ALogP -0.71, HBA 12, HBD 14, PSA 390.21, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1cn(-c2ncnc3[nH]cnc23)nn1)C(N)=O
InChIKey: VTDJGOYURXDJNJ-TWJOJJKGSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of ARC583 from ROCK2
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 897.06, ALogP -2.5, HBA 15, HBD 14, PSA 423.58, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1ccc(-c2ccnc(N)n2)s1)C(N)=O
InChIKey: MAAJGIGLUACQAJ-DQVPDUJDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay
Measurement: IC50 = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 1511.89
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIKey: FVIWEOUHYRAQKY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 271.71, ALogP 2.45, HBA 5, HBD 0, PSA 48.53, QED 0.49
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: YYKAPLBODOAMOB-RLRPEEDVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 502.66, ALogP 5.84, HBA 5, HBD 1, PSA 76.13, QED 0.31
Compound (SMILES): Cc1nc(-c2cccnc2)sc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: INLPLNTVEWQQRU-NGIFANIDSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei Cathepsin B-like protease after 5 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.65, ALogP 5.23, HBA 6, HBD 1, PSA 89.02, QED 0.34
Compound (SMILES): Cc1nc(-c2cnccn2)sc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: ZJQRCBHYKYNYON-UEBLJOKOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins
Measurement: Ki = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 504.64, ALogP 4.63, HBA 7, HBD 1, PSA 101.91, QED 0.36
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2ccccc2)no1
InChIKey: YXUCVBFMUXLRDL-AWXSUDRSSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 472.57, ALogP 5.06, HBA 5, HBD 1, PSA 89.27, QED 0.37
Compound (SMILES): c1ccc(-c2n[nH]c(-c3ccncc3)n2)nc1
InChIKey: WOFXUCJTFGKKIF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1F
InChIKey: WCUAFHYQNZBNRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.97, ALogP 3.74, HBA 7, HBD 2, PSA 110.69, QED 0.53
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5ccccc5)ccc4o3)CC2)ccc1OC
InChIKey: FPAJMJGGDZGJPZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 536.65, ALogP 5.11, HBA 8, HBD 2, PSA 105.93, QED 0.29
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)cc(OCC)c1-n1cccc1
InChIKey: NYMPDEKHLLUZPU-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 567.71, ALogP 4.74, HBA 9, HBD 1, PSA 102.07, QED 0.28
Compound (SMILES): Clc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIKey: VVBYXJYBLBPAEN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 292.13, ALogP 2.8, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2ccncc2)no1
InChIKey: DWVNKZJYXAUGJZ-LXKWBGADSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 473.55, ALogP 4.46, HBA 6, HBD 1, PSA 102.16, QED 0.39
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2cccnc2)no1
InChIKey: OGMBKJCSYTUQFC-DKXPKDADSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei Cathepsin B-like protease after 5 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.55, ALogP 4.46, HBA 6, HBD 1, PSA 102.16, QED 0.39
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2ccccn2)no1
InChIKey: ZBEFUSRQZRYVKA-LAYTVVDLSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 473.55, ALogP 4.46, HBA 6, HBD 1, PSA 102.16, QED 0.39
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@@H]1CCCC[C@H]1C(=O)c1ccc(Cl)cc1
InChIKey: ILDMHYFHSBBUCU-ZRPHXERHSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 550.12, ALogP 6.43, HBA 4, HBD 1, PSA 80.31, QED 0.3
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(OC2CCOCC2)c1
InChIKey: FRDOPYUUNJUZKI-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 543.69, ALogP 4.65, HBA 9, HBD 1, PSA 103.13, QED 0.39
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)cc(OCC)c1F
InChIKey: IEMOENSJCRZHOW-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 527.02, ALogP 4.14, HBA 8, HBD 2, PSA 119.92, QED 0.43
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4o3)CC2)ccc1Cl
InChIKey: HXNRUSVXJFFABV-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.34, ALogP 5.61, HBA 5, HBD 1, PSA 50.53, QED 0.56
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC
InChIKey: STGHOEAVSSPORB-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 540.65, ALogP 3.85, HBA 10, HBD 2, PSA 123.75, QED 0.31
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: PVBWXOPKUUTANH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-3-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 316.16, ALogP 2.56, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@H]1CCCC[C@@H]1C(=O)c1ccc(Cl)cc1
InChIKey: ILDMHYFHSBBUCU-MUVXKPORSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 550.12, ALogP 6.43, HBA 4, HBD 1, PSA 80.31, QED 0.3
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(C(N)=O)ccc4o3)CC2)cc(OCC)c1F
InChIKey: FABHJNZNOHUOSL-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.52, ALogP 3.94, HBA 7, HBD 2, PSA 102.85, QED 0.5
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(C(=O)O)ccc4o3)CC2)cc(OCC)c1Cl
InChIKey: DDDLCIAZEXUUFD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.96, ALogP 5.05, HBA 7, HBD 2, PSA 97.06, QED 0.45
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)ccc1Cl
InChIKey: MUGBUVZHEILUBD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.9, ALogP 4.65, HBA 6, HBD 2, PSA 87.83, QED 0.56
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)cc(OCC)c1F
InChIKey: GPUPSEARQVSUKB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release by TR-FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 457.5, ALogP 4.54, HBA 7, HBD 2, PSA 97.06, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO
InChIKey: RFSMUFRPPYDYRD-CALCHBBNSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction of pS6 phosphorylation at Ser235/236 after 2 hrs
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): Clc1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: LLJUUCOIBTZXIJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 336.58, ALogP 2.91, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: PAQGKQJWHLLQLF-OCPYPIDFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP-2
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 676.8, ALogP 5.14, HBA 11, HBD 7, PSA 203.44, QED 0.06
Compound (SMILES): N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1
InChIKey: UBVZQGOVTLIHLH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 248.25, ALogP 1.8, HBA 5, HBD 1, PSA 91.14, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnn2ccccc12
InChIKey: CPQRFZBWMKEHSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 271.71, ALogP 3.24, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: RMBHIVQOFNFWFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 = 974.7 nM (pChEMBL 6.010000228881836)
Descriptors: MW 389.46, ALogP 3.68, HBA 6, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): FC(F)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIKey: KBFYDAGNYWSKLZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 307.69, ALogP 3.08, HBA 5, HBD 0, PSA 48.53, QED 0.54
Compound (SMILES): FC(F)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: AFJRYPJIKHMNGL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Binding affinity to rat GABRA5,GABRB3,GABRG2 in recombinant rat GABAA subtypes expressed in HEK293 cells using [3H]flumazenil competition displacement assay (rat GABRA5) old assay type
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 352.14, ALogP 3.19, HBA 5, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): C#C[C@]1(O)CC[C@H]2C3=CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: RAIADQRFEVZUIS-GTAWCEEGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.39, ALogP 3.53, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CCOc1cc(N2CCC(Nc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: DOBACNIZOIMDCY-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.52, ALogP 4.78, HBA 6, HBD 1, PSA 46.62, QED 0.66
Compound (SMILES): CCOc1cc(NC2CCN(c3nc4ccccc4s3)CC2)ccc1OC
InChIKey: RCVQHRFUQUDKCO-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.52, ALogP 4.78, HBA 6, HBD 1, PSA 46.62, QED 0.66
Compound (SMILES): CCOc1cc(NC2CCN(Cc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: PLCWSMXIZXVZJL-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.54, ALogP 4.78, HBA 6, HBD 1, PSA 46.62, QED 0.62
Compound (SMILES): CCOc1cc(CN2CCC(C(=O)Nc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: VBCQLYSVHVOFPI-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.55, ALogP 4.55, HBA 6, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): CCOc1cc(NC2CCC(Nc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: AETYXCWWYJOPNZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.54, ALogP 5.54, HBA 6, HBD 2, PSA 55.41, QED 0.55
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: QCDCMDPVHPUROA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 438.6, ALogP 4.15, HBA 4, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: DRIFJIZBEOCUBL-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.5, ALogP 2.68, HBA 5, HBD 2, PSA 101.88, QED 0.68
Compound (SMILES): CCOc1cc(NC2CCC(NCc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: IEFUXYCUDWQTPN-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.57, ALogP 5.22, HBA 6, HBD 2, PSA 55.41, QED 0.53
Compound (SMILES): CCOc1cc(N2CCN(C(=O)Nc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: SYBKDFAGCDIJKV-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.52, ALogP 4.06, HBA 6, HBD 1, PSA 66.93, QED 0.68
Compound (SMILES): CCOc1cc(NCc2cccc(Nc3nc4ccccc4s3)c2)ccc1OC
InChIKey: CUVVFQXOZYCYQL-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.52, ALogP 6.06, HBA 6, HBD 2, PSA 55.41, QED 0.37
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4s3)CC2)ccc1OC
InChIKey: KHIPONGBEAENSB-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.99, ALogP 5.43, HBA 6, HBD 1, PSA 46.62, QED 0.54
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cccnc4s3)CC2)ccc1OC
InChIKey: SUTRIXISORYJFX-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.53, ALogP 4.18, HBA 7, HBD 1, PSA 59.51, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1Cl
InChIKey: CZZLANJHXIERAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at 5HT6 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 430.96, ALogP 3.77, HBA 4, HBD 2, PSA 78.09, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccc2)cc1
InChIKey: GSIRAOVJCFHRIN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 458.59, ALogP 4.48, HBA 4, HBD 2, PSA 78.09, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: GHHKXCCOHHVPRP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 440.57, ALogP 3.6, HBA 5, HBD 2, PSA 87.32, QED 0.59
Compound (SMILES): CC[C@H]1CCCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCCN)[C@]5(CCC[C@@H](C)O5)NC(=[N+]34)N2)O1.[Cl-]
InChIKey: GDECEASHMSFVQR-GYZMTDKTSA-N
Target: Laccase (SINGLE PROTEIN), Trametes versicolor
UniProt: O94222
Assay: Inhibition of Trametes versicolor laccase assessed as production of dopachrome using 300 uM L-dopa as substrate preincubated for 30 mins before substrate addition
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 788.2, ALogP 7.37, HBA 9, HBD 4, PSA 144.18, QED 0.04
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)ccc4o3)CC2)ccc1OC
InChIKey: RENLCUQBJBLKNG-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.92, ALogP 4.97, HBA 6, HBD 1, PSA 59.76, QED 0.59
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)ccc1OC
InChIKey: KLQBJPKPQBLAOR-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.6, ALogP 4.11, HBA 8, HBD 1, PSA 93.9, QED 0.5
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc([N+](=O)[O-])ccc4o3)CC2)ccc1OC
InChIKey: VJSJPWFDQKGSJE-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.47, ALogP 4.22, HBA 8, HBD 1, PSA 102.9, QED 0.42
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN(Cc3cc[nH]n3)CC4)ccc2O1
InChIKey: LETHZUWMSLKXIX-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.61, ALogP 3.91, HBA 5, HBD 2, PSA 87.32, QED 0.6
Compound (SMILES): CN1CCOc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN(Cc3cc[nH]n3)CC4)ccc21
InChIKey: ZYVXMBZAPDQCJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at 5HT6 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.57, ALogP 2.64, HBA 6, HBD 2, PSA 90.56, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccn2)s1
InChIKey: OSRBIQHRPHNLEN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at dopamine D3 receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.6, ALogP 3.93, HBA 6, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(N2CCOCC2)nc1
InChIKey: ZRAVHLYAOHIXOD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 468.58, ALogP 2.04, HBA 7, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccccc2[125I])cc1
InChIKey: WGIPGQAPFNVWIX-XXFZXMJFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor at 10 uM by scintillation counting
Measurement: Ki = 1477 nM (pChEMBL 5.829999923706055)
Descriptors: MW 527.37, ALogP 4.15, HBA 6, HBD 1, PSA 83.18, QED 0.5
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(OC(F)(F)F)ccc4o3)CC2)ccc1OC
InChIKey: YMMLLSRPFOPFHZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.47, ALogP 5.21, HBA 7, HBD 1, PSA 68.99, QED 0.49
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NC(C)=O)ccc4o3)CC2)ccc1OC
InChIKey: XOEOXYIMADHJLD-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 4.27, HBA 7, HBD 2, PSA 88.86, QED 0.54
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)ccc1OC
InChIKey: RMRBRTBXJMVAPE-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.61, ALogP 3.56, HBA 8, HBD 1, PSA 97.14, QED 0.49
Compound (SMILES): N#CCC(=O)Nc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: FGDRZTODQLVQGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2233 nM (pChEMBL 5.650000095367432)
Descriptors: MW 414.47, ALogP 3.58, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): N#CCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: RFPTXMLFYMYJSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.47, ALogP 3.58, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC
InChIKey: GWSJPOPJXLJSLF-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495, ALogP 3.61, HBA 8, HBD 2, PSA 119.92, QED 0.49
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cccnc4o3)CC2)ccc1OC
InChIKey: IBCKNQJBULJTIJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.71, HBA 7, HBD 1, PSA 72.65, QED 0.67
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccncc4o3)CC2)ccc1OC
InChIKey: ASUPXZZZUXUWIR-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.71, HBA 7, HBD 1, PSA 72.65, QED 0.67
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ncccc4o3)CC2)ccc1OC
InChIKey: ZQXUOWFYPAHSFN-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.71, HBA 7, HBD 1, PSA 72.65, QED 0.67
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4[nH]3)CC2)ccc1OC
InChIKey: MSZPPOFTOFRJJR-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 4.05, HBA 5, HBD 2, PSA 62.41, QED 0.65
Compound (SMILES): N#C/N=C(/NCCCCc1c[nH]cn1)NCCSc1ccccc1
InChIKey: DHHDEHNHEBYRPQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]tiotidine from human histamine H2 receptor expressed in Sf9 cells
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 342.47, ALogP 2.54, HBA 4, HBD 3, PSA 88.89, QED 0.21
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(N2CCOCC2)nc1
InChIKey: JHFOAJJQKIXOJU-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.51, ALogP 1.58, HBA 6, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O
InChIKey: GJODSFZNKNHKML-SNAWJCMRSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of radiolabeled 1-anilinonaphthalene 8-sulfonic acid from EFABP expressed in Escherichia coli BL21 (DE3) by fluorescence spectrophotometry
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 337.38, ALogP 2.84, HBA 6, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CN)C(C)C)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: HQEOEKZNWMXPAE-UQWHTAPSSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [3H]valsartan from human recombinant AT1 receptor expressed in CHO cells after 40 mins by liquid scintillation counting
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 770.93, ALogP 2.06, HBA 8, HBD 7, PSA 220.26, QED 0.1
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: ZVHNDZWQTBEVRY-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Biochemical Binding Assay: Biochemical binding assays (DiscoveRx) and in vitro enzyme inhibition assays (LanthaScreen, Life Technologies) were conducted to determine the binding affinity and inhibition activities of CYT-0387 to Type-I BMPR-kinases (ALK2, ALK3, and ALK6) were conducted. Transforming growth factor beta receptor 1 (TGFBR1, ALK5) was used as a control to determine the selectivity to Type-I BMPR-kinases.
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.47, ALogP 2.98, HBA 7, HBD 2, PSA 103.17, QED 0.6
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIKey: AHXGZLJBINZPQZ-DYHNYNMBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 after 60 mins by fluorescence plate reader
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.97, ALogP 4.6, HBA 4, HBD 2, PSA 83.47, QED 0.58
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(Cl)cn2)s1)C(=O)O
InChIKey: GRSFKJZRDUZQPW-ONUMYQOESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 after 60 mins by fluorescence plate reader
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 437.93, ALogP 3.12, HBA 6, HBD 2, PSA 101.29, QED 0.62
Compound (SMILES): CCNc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC
InChIKey: YVXMFUHTLHNJGZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 4.34, HBA 6, HBD 2, PSA 62.56, QED 0.64
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cnc1OC
InChIKey: DHMZIVVRKKMROM-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.71, HBA 7, HBD 1, PSA 72.65, QED 0.67
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: AXDSJPSPYMTGDH-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.95, ALogP 4.67, HBA 3, HBD 1, PSA 46.17, QED 0.68