lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1CC[C@@H](C(N)=O)CC1
InChIKey: UVIQXTHQSWQJHO-KDURUIRLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 441.54, ALogP 4.32, HBA 6, HBD 2, PSA 108.53, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)CC1
InChIKey: RZDLGDRVOVNNQW-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 455.56, ALogP 4.58, HBA 6, HBD 2, PSA 94.54, QED 0.44
Compound (SMILES): FC(F)(F)c1cccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: VKNVUSIACZZCCO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.57, ALogP 6.24, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): FC(F)(F)Oc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: SMMVELORIHFJCC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.57, ALogP 6.12, HBA 4, HBD 0, PSA 24.94, QED 0.45
Compound (SMILES): NC[C@H]1CC[C@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)CC1
InChIKey: RIVRPRJLXIRWBM-KESTWPANSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 427.55, ALogP 4.79, HBA 6, HBD 2, PSA 91.46, QED 0.46
Compound (SMILES): NC[C@H]1CC[C@@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)CC1
InChIKey: RIVRPRJLXIRWBM-PUZFROQSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 427.55, ALogP 4.79, HBA 6, HBD 2, PSA 91.46, QED 0.46
Compound (SMILES): CCN(CC)C[C@H]1CC[C@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)CC1
InChIKey: VUQXILKHMSMTDX-HCGLCNNCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 483.66, ALogP 6.17, HBA 6, HBD 1, PSA 68.68, QED 0.31
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1CC[C@H](CN2CCC2)CC1
InChIKey: RLESQNUKOGTRMF-AFARHQOCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 467.62, ALogP 5.54, HBA 6, HBD 1, PSA 68.68, QED 0.39
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1CC[C@H](CN2CCCC2)CC1
InChIKey: KMUZIEQFSDWDIO-HCGLCNNCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 481.64, ALogP 5.93, HBA 6, HBD 1, PSA 68.68, QED 0.35
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1CC[C@H](CN2CCOCC2)CC1
InChIKey: IEZNLWGERBHQJK-HCGLCNNCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 497.64, ALogP 5.16, HBA 7, HBD 1, PSA 77.91, QED 0.38
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@H](CN2CCCC2)C1
InChIKey: CQFVDHNTTRWVQD-AFARHQOCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 453.59, ALogP 5.15, HBA 6, HBD 1, PSA 68.68, QED 0.42
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@@H](CN2CCCC2)C1
InChIKey: CQFVDHNTTRWVQD-DKXQDJALSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.59, ALogP 5.15, HBA 6, HBD 1, PSA 68.68, QED 0.42
Compound (SMILES): NC[C@H]1C[C@@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)C1
InChIKey: ZKDZHSAMEVMGFN-IZAXUBKRSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 399.5, ALogP 4.01, HBA 6, HBD 2, PSA 91.46, QED 0.51
Compound (SMILES): CN(C)C[C@H]1C[C@@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)C1
InChIKey: VGKYCQHCDYKNJN-TYKWCNGQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 427.55, ALogP 4.61, HBA 6, HBD 1, PSA 68.68, QED 0.47
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@@H](CN2CCCCC2)C1
InChIKey: OSBWXOULBLHPJA-QUPDYRNUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 467.62, ALogP 5.54, HBA 6, HBD 1, PSA 68.68, QED 0.39
Compound (SMILES): CSc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: ZJAKASJNDYDJES-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 436.67, ALogP 5.95, HBA 4, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@@H](CN2CCOCC2)C1
InChIKey: WQHCMGAEWPSKCB-DKXQDJALSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 469.59, ALogP 4.38, HBA 7, HBD 1, PSA 77.91, QED 0.43
Compound (SMILES): CC(C)NC[C@H]1C[C@@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)C1
InChIKey: QPQJHDHBPSJWJG-GRGXKFILSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 441.58, ALogP 5.05, HBA 6, HBD 2, PSA 77.47, QED 0.4
Compound (SMILES): COc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: BDHLYFHGXMWWJR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.6, ALogP 5.23, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): CN(C[C@H]1C[C@@H](C2=NC(c3cccc(OCc4ccccc4)c3)C3C(N)=NC=CN23)C1)N1CCNCC1
InChIKey: GUDFNEWEEHZYCE-WJZCXNSHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 499.66, ALogP 3.01, HBA 8, HBD 2, PSA 81.72, QED 0.58
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@H](C(N)=O)C1
InChIKey: RRIWPQTVSGGHDS-IYARVYRRSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 413.48, ALogP 3.54, HBA 6, HBD 2, PSA 108.53, QED 0.5
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@@H](C(N)=O)C1
InChIKey: RRIWPQTVSGGHDS-HDICACEKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 413.48, ALogP 3.54, HBA 6, HBD 2, PSA 108.53, QED 0.5
Compound (SMILES): COc1cccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: PJOPOUWRRPPODZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 420.6, ALogP 5.23, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): COc1ccccc1C1CN2CCCC2c2cc(OCCCN3CCCCC3)ccc21
InChIKey: KGXVLSBKFYJYCG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 420.6, ALogP 5.23, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): Oc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: SVIAKBGHBKXSEH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 406.57, ALogP 4.93, HBA 4, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): Oc1cccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: RAEUXCRVYZPPCZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 406.57, ALogP 4.93, HBA 4, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): Oc1ccccc1C1CN2CCCC2c2cc(OCCCN3CCCCC3)ccc21
InChIKey: MWVCQJIYVWMESH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 406.57, ALogP 4.93, HBA 4, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): CN(C)c1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: XHVBANRDQDBXCL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 433.64, ALogP 5.29, HBA 4, HBD 0, PSA 18.95, QED 0.55
Compound (SMILES): CCCCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: IEYSZWAZVZLXMA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1421 nM (pChEMBL 5.849999904632568)
Descriptors: MW 377.53, ALogP 4.35, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CC(C)CCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: QDBGJDVAAFHJJT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 391.56, ALogP 4.59, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)C1CCCC1)CC2
InChIKey: KBBASJSNJUAETB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 389.54, ALogP 4.35, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: MLVHNSLPGKIYBU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 37890 nM (pChEMBL 4.420000076293945)
Descriptors: MW 397.52, ALogP 4.2, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2
InChIKey: CYUOYAHXHKYGLA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 9784 nM (pChEMBL 5.010000228881836)
Descriptors: MW 423.56, ALogP 4.3, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3C=Cc3ccccc31)CC2
InChIKey: OPXFEIJQXDAPEU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 11510 nM (pChEMBL 4.940000057220459)
Descriptors: MW 421.54, ALogP 4.69, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1F)CC2
InChIKey: GOCDZUODHAZKGO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 15715 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.51, ALogP 4.34, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1Cl)CC2
InChIKey: WQORCLHRRWRFRW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 14770 nM (pChEMBL 4.829999923706055)
Descriptors: MW 431.97, ALogP 4.86, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): Cc1ccccc1C(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: ZSYIYUSNUHKATO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 6042 nM (pChEMBL 5.21999979019165)
Descriptors: MW 411.55, ALogP 4.51, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccc(Cl)cc1)CC2
InChIKey: JOQDUMOMWHMJQQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 3529 nM (pChEMBL 5.449999809265137)
Descriptors: MW 431.97, ALogP 4.86, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): Cc1ccccc1C(c1ccccc1C)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: KSPKRQXUKZRGJM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 425.58, ALogP 4.82, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: VZIPEFHBXCQMEJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 5887 nM (pChEMBL 5.230000019073486)
Descriptors: MW 466.41, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1cccc(Cl)c1)c1cccc(Cl)c1)CC2
InChIKey: ZSGHKNFFVYSPKO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 26515 nM (pChEMBL 4.579999923706055)
Descriptors: MW 466.41, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1F)c1ccccc1F)CC2
InChIKey: GPNRKVNAMNPYNQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 16035 nM (pChEMBL 4.789999961853027)
Descriptors: MW 433.5, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1cccc(F)c1)c1cccc(F)c1)CC2
InChIKey: YZNPTLIZBFIOBW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 433.5, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIKey: YROLXDODAUVJLI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 5598 nM (pChEMBL 5.25)
Descriptors: MW 433.5, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCc3ccccc31)CC2
InChIKey: FSQXIBWOJFQYMW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1906 nM (pChEMBL 5.71999979019165)
Descriptors: MW 375.52, ALogP 3.88, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccccc21
InChIKey: ZIXQUQCWRLXDRC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 389.54, ALogP 4.23, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3cccc(F)c31)CC2
InChIKey: BMBYGEWAZCUDPS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 379.48, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccc(F)cc31)CC2
InChIKey: QALXNWGBEHNMHP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 379.48, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3c(F)cccc31)CC2
InChIKey: YTTZUCWHSUQLJS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 379.48, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3cccc(Cl)c31)CC2
InChIKey: LUTRYIHVLIPQAF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1375 nM (pChEMBL 5.860000133514404)
Descriptors: MW 395.93, ALogP 4.15, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccc(Cl)cc31)CC2
InChIKey: NPIDMNLGLLNKTA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 2511 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.93, ALogP 4.15, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3c(Cl)cccc31)CC2
InChIKey: PHIUGKIKOMWSRX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 2266 nM (pChEMBL 5.639999866485596)
Descriptors: MW 395.93, ALogP 4.15, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccc(Cl)cc21
InChIKey: FIWWFDLSIXYQPE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.99, ALogP 4.88, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccc(F)cc21
InChIKey: CSIRVBQGCZSQNO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 2461 nM (pChEMBL 5.610000133514404)
Descriptors: MW 407.53, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2cc(Cl)c(Cl)cc21
InChIKey: GAXICRLQZFWIKP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 11655 nM (pChEMBL 4.929999828338623)
Descriptors: MW 458.43, ALogP 5.53, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O
InChIKey: IAUZEBLXCOCAFL-JSGCOSHPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by fluorogenic assay
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 449.98, ALogP 0.71, HBA 6, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): C/C(=C\S(=O)(=O)N[C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1
InChIKey: YMJHMJLNQLVUAV-GHYUOPHCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by fluorogenic assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.99, ALogP 1.53, HBA 6, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc([N+](=O)[O-])cc1.[Cl-]
InChIKey: IYLVLMKAELTYME-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 455, ALogP 6.52, HBA 4, HBD 0, PSA 46.38, QED 0.23
Compound (SMILES): CCOC(=O)N1c2ccccc2N(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC
InChIKey: LBLXMCZZPBESGZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 518.45, ALogP 6.2, HBA 5, HBD 0, PSA 59.08, QED 0.35
Compound (SMILES): CCOC(=O)N1c2cc(Cl)c(Cl)cc2N(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC
InChIKey: CHJRHBLGPIMIAJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 92500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 587.34, ALogP 7.51, HBA 5, HBD 0, PSA 59.08, QED 0.27
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC
InChIKey: GACGKCUQFPNKIC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 586.45, ALogP 7.22, HBA 5, HBD 0, PSA 59.08, QED 0.27
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CC1CC
InChIKey: LCHQXHIDQDEBPD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 610.48, ALogP 6.62, HBA 7, HBD 0, PSA 76.38, QED 0.3
Compound (SMILES): O=C1CN(c2csc(-c3ccccc3)c2Br)S(=O)(=O)N1
InChIKey: UBVOPYWVCKFHOC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as pNPP hydrolysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 373.25, ALogP 2.36, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)NCCO
InChIKey: ZXEZXAYDERSYSQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 625.5, ALogP 5.16, HBA 7, HBD 2, PSA 99.41, QED 0.37
Compound (SMILES): CN(Cc1cc(-c2ncco2)ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)C(=O)CC(C)(C)C
InChIKey: IDLNVQZPQPDNDW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.6, ALogP 5.19, HBA 7, HBD 1, PSA 118.54, QED 0.35
Compound (SMILES): CC(=O)CC(=O)CCc1ccc(NC(=O)CCOCCOCCOCCOCC(=O)N(C)Cc2cc(-c3ncco3)ccc2-c2ccccc2S(=O)(=O)Nc2ccno2)cc1
InChIKey: VWSKYKKEFJUDNW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]ET1 from human ETB receptor expressed in CHO cells
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 859.95, ALogP 5.33, HBA 14, HBD 2, PSA 218.7, QED 0.05
Compound (SMILES): CC(=O)CC(=O)CCc1ccc(NC(=O)CCOCCOCCOCCOc2ccc(-c3ccccc3S(=O)(=O)Nc3ccno3)c(CN(C)C(=O)CC(C)(C)C)c2)cc1
InChIKey: MGOQYQRCURWWNQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]ET1 from human ETB receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 849.02, ALogP 6.48, HBA 12, HBD 2, PSA 192.67, QED 0.05
Compound (SMILES): CC(=O)CC(=O)CCc1ccc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCC(=O)N(C)Cc2cc(-c3ncco3)ccc2-c2ccccc2S(=O)(=O)Nc2ccno2)cc1
InChIKey: UBBBOFHNARFNBK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]ET1 from human ETB receptor expressed in CHO cells
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1006.14
Compound (SMILES): CC(=O)CC(=O)CCc1ccc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC(=O)N(C)Cc2cc(-c3ncco3)ccc2-c2ccccc2S(=O)(=O)Nc2ccno2)cc1
InChIKey: SVDLMZYXLYEZOL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]ET1 from human ETB receptor expressed in CHO cells
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1267.46
Compound (SMILES): CC(=O)CC(=O)CCc1ccc(NC(=O)CCOCCOCCOCCOCCOc2ccc(CC(=O)N(C)Cc3cc(-c4ncco4)ccc3-c3ccccc3S(=O)(=O)Nc3ccno3)cc2)cc1
InChIKey: OEJAHNMAKBDSJW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]ET1 from human ETB receptor expressed in CHO cells
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 980.11, ALogP 6.95, HBA 15, HBD 2, PSA 227.93, QED 0.03
Compound (SMILES): CC(=O)CC(=O)CCc1ccc(NC(=O)CCOCCOCCOCCOCCOc2ccc(CCC(=O)N(C)Cc3cc(-c4ncco4)ccc3-c3ccccc3S(=O)(=O)Nc3ccno3)cc2)cc1
InChIKey: YGFGPUBPCDIYGI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]ET1 from human ETB receptor expressed in CHO cells
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 994.13, ALogP 7.34, HBA 15, HBD 2, PSA 227.93, QED 0.03
Compound (SMILES): CCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1CC1CCCCC1
InChIKey: MMYOJHXNQRERLH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 634.59, ALogP 8.04, HBA 6, HBD 0, PSA 50.08, QED 0.26
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: UAJSXFMZIHSLKG-NYYWCZLTSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 270.35, ALogP 4.01, HBA 3, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCO)n2)CC1CC
InChIKey: INPCWJVUNLFIIO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 2265 nM (pChEMBL 5.639999866485596)
Descriptors: MW 640.51, ALogP 6.07, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: YLNOGPJREAMGJN-SANMLTNESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 receptor assessed as inhibition of MCP1-induced migration of human peripheral blood monocytes
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 595.53, ALogP 5.24, HBA 6, HBD 4, PSA 135.12, QED 0.08
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)ccc(F)c2n1
InChIKey: GTOCVTGKLQYQMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): O=C(CCCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1)NCCCc1ccncc1
InChIKey: NDZSILKFSNYFNX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 receptor assessed as inhibition of MCP1-induced migration of human peripheral blood monocytes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 543.5, ALogP 7.47, HBA 4, HBD 1, PSA 59.81, QED 0.19
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)ccc(Cl)c2n1
InChIKey: HXMSGYRSZQMYBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.98, ALogP 4.86, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: VQMKNQCYRARFEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: SKNMBSOAQOXCLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 465.98, ALogP 4.86, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(C#N)cc2n1
InChIKey: LPJXWMSBQMJCDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 456.55, ALogP 4.08, HBA 6, HBD 1, PSA 87.48, QED 0.6
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: LFEZDWBBQLHEMC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 565.59, ALogP 7.95, HBA 4, HBD 1, PSA 50.16, QED 0.18
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)c(F)ccc2n1
InChIKey: PKJLFLQAZPNLIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cccc2n1
InChIKey: SHPCYESCSNRVRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cccc2n1
InChIKey: XJPPJJAODBUHAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: YZXFWVROXWNQTC-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 receptor assessed as inhibition of MCP1-induced migration of human peripheral blood monocytes
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 597.5, ALogP 4.69, HBA 7, HBD 4, PSA 144.35, QED 0.08
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: VAVZXPZGWYPIMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: NNKWTFPUEFVMKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: CDIJUVQEFYLOLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(F)cc2n1
InChIKey: GFDLWVZOTUWVML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(Cl)cc2n1
InChIKey: GRNSMKAYAMENDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: JDCBVBSQNVZJSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: HCAOSJGBOWJFLX-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 receptor assessed as inhibition of MCP1-induced migration of human peripheral blood monocytes
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 596.52, ALogP 4.72, HBA 7, HBD 5, PSA 147.15, QED 0.07
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: VNCBCPIVWAMDIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)CCNc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: YEMCMLVTIDTYOE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 receptor assessed as inhibition of MCP1-induced migration of human peripheral blood monocytes
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 566.58, ALogP 7.43, HBA 5, HBD 2, PSA 62.19, QED 0.18
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: HCJUSKUWEJDLIV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 receptor assessed as inhibition of MCP1-induced migration of human peripheral blood monocytes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 567.56, ALogP 7.39, HBA 5, HBD 1, PSA 59.39, QED 0.18
Compound (SMILES): CCC(CCCN(CC)CC)NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: OJSYDGKOJKXORO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 receptor assessed as inhibition of MCP1-induced migration of human peripheral blood monocytes
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 581.59, ALogP 7.79, HBA 5, HBD 1, PSA 59.39, QED 0.17
Compound (SMILES): CCCC(CCCN(CC)CC)NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: SZYIAWSXNYQHLF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 receptor assessed as inhibition of MCP1-induced migration of human peripheral blood monocytes
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 595.62, ALogP 8.18, HBA 5, HBD 1, PSA 59.39, QED 0.15
Compound (SMILES): CCN(CC)CCCC(NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1)C(C)C
InChIKey: XFXXRSCPBSTFIY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 receptor assessed as inhibition of MCP1-induced migration of human peripheral blood monocytes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 595.62, ALogP 8.03, HBA 5, HBD 1, PSA 59.39, QED 0.16
Compound (SMILES): CCN(CC)CCCC(CC(C)C)NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: DNDKXHJKVVOVQX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 receptor assessed as inhibition of MCP1-induced migration of human peripheral blood monocytes
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 609.64, ALogP 8.42, HBA 5, HBD 1, PSA 59.39, QED 0.15
Compound (SMILES): CCC(C)CC(CCCN(CC)CC)NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: LOUSLMDIWLUSPD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 receptor assessed as inhibition of MCP1-induced migration of human peripheral blood monocytes
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 623.67, ALogP 8.81, HBA 5, HBD 1, PSA 59.39, QED 0.14
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC(N)=O)n2)CC1CC
InChIKey: VLFCXTFESFXLMC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 653.51, ALogP 5.57, HBA 8, HBD 1, PSA 119.47, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)N[C@H]2CCC[C@H]3CC[C@H](C1=O)N3C2=O
InChIKey: MYSBVCKSODARFZ-BTFPBAQTSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 479.54, ALogP -2.22, HBA 7, HBD 7, PSA 206.81, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)CCN)B(O)O
InChIKey: JAXKDVVQQUKJKR-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 231.1
Compound (SMILES): NCC[C@H](N)C(=O)N1CC[C@H]2CCC[C@H]21
InChIKey: NSAIVORPWCLAMZ-KXUCPTDWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 211.31, ALogP 0.06, HBA 3, HBD 2, PSA 72.35, QED 0.69
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@H]1CC
InChIKey: LCHQXHIDQDEBPD-DIAVIDTQSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 610.48, ALogP 6.62, HBA 7, HBD 0, PSA 76.38, QED 0.3
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@@H]1CC
InChIKey: LCHQXHIDQDEBPD-DIMJTDRSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 610.48, ALogP 6.62, HBA 7, HBD 0, PSA 76.38, QED 0.3
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: VRGKLHSYJFONDB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of Src in rat fibroblasts
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 510.43, ALogP 4.77, HBA 7, HBD 1, PSA 73.65, QED 0.5
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ZJDFSJYCAFMEGH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of Src in rat fibroblasts
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 524.45, ALogP 5.16, HBA 7, HBD 1, PSA 73.65, QED 0.45
Compound (SMILES): O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21
InChIKey: MAASHDQFQDDECQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (378-566) expressed in Escherichia coli
Measurement: IC50 = 19170 nM (pChEMBL 4.71999979019165)
Descriptors: MW 310.4, ALogP 1.73, HBA 6, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCCN(C)C)c(OC)cc23)c(Cl)cc1Cl
InChIKey: FQEBHBKIDZHPHV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of Src in rat fibroblasts
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.37, ALogP 5.48, HBA 6, HBD 1, PSA 70.41, QED 0.48
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: VRQPEWWROOGXLL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of Src in rat fibroblasts
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 511.41, ALogP 5.25, HBA 7, HBD 1, PSA 79.64, QED 0.45
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCNCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: XPRRLPNUCNFQJO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of Src in rat fibroblasts
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 510.43, ALogP 4.82, HBA 7, HBD 2, PSA 82.44, QED 0.46
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCN(C)CC4)ccc23)c(Cl)cc1Cl
InChIKey: CEWKJJLIUMKWDY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of Src in rat fibroblasts
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 494.43, ALogP 5.15, HBA 6, HBD 1, PSA 64.42, QED 0.5
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: PCPRFWRYDRLZKD-LJQANCHMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.54, ALogP 3.19, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: PCPRFWRYDRLZKD-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.54, ALogP 3.19, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3ccc(C#CCCN4CCN(C)CC4)cc23)c(Cl)cc1Cl
InChIKey: LRMUPDPLSIZCKY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of Src in rat fibroblasts
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 494.43, ALogP 5.15, HBA 6, HBD 1, PSA 64.42, QED 0.5