lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2c(c1)OCc1c-2nc2ccc(O)cc2c1-c1ccc(Cl)cc1
InChIKey: BHOKKMXDSDEPGG-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 2345 nM (pChEMBL 5.630000114440918)
Descriptors: MW 375.81, ALogP 5.53, HBA 4, HBD 2, PSA 62.58, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2c3c(nc4ccc(O)cc24)-c2ccc(O)cc2OC3)cc1
InChIKey: IJQIDERUTAYBFL-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 1017 nM (pChEMBL 5.989999771118164)
Descriptors: MW 366.38, ALogP 4.74, HBA 5, HBD 2, PSA 86.37, QED 0.51
Compound (SMILES): Oc1ccc2c(c1)OCc1c-2nc2ccc(O)cc2c1-c1ccc(C(F)(F)F)cc1
InChIKey: JAWNBJUVLYLZIH-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 5235 nM (pChEMBL 5.28000020980835)
Descriptors: MW 409.36, ALogP 5.89, HBA 4, HBD 2, PSA 62.58, QED 0.41
Compound (SMILES): COc1ccc(-c2c3c(nc4ccc(O)cc24)-c2ccc(O)cc2OC3)cc1
InChIKey: GKRORYXGWZWHID-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 371.39, ALogP 4.88, HBA 5, HBD 2, PSA 71.81, QED 0.53
Compound (SMILES): Oc1ccc2c(c1)OCc1c-2nc2ccc(O)cc2c1-c1cccc(Cl)c1
InChIKey: LIAQMIXVDMWARY-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.81, ALogP 5.53, HBA 4, HBD 2, PSA 62.58, QED 0.46
Compound (SMILES): N#Cc1cccc(-c2c3c(nc4ccc(O)cc24)-c2ccc(O)cc2OC3)c1
InChIKey: PVRYNAMCPXJOBS-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 366.38, ALogP 4.74, HBA 5, HBD 2, PSA 86.37, QED 0.51
Compound (SMILES): COc1cccc(-c2c3c(nc4ccc(O)cc24)-c2ccc(O)cc2OC3)c1
InChIKey: SAQPECWWGZJCNM-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 371.39, ALogP 4.88, HBA 5, HBD 2, PSA 71.81, QED 0.53
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1cc(O)c(O)c(O)c1
InChIKey: MGJONYQVBJKXRL-KTKRTIGZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor by FRET assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 433.63, ALogP 6.5, HBA 4, HBD 4, PSA 89.79, QED 0.12
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(C(=O)NO)cc1
InChIKey: NGQCNQPGVUJPCK-KTKRTIGZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor by FRET assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 444.66, ALogP 6.5, HBA 3, HBD 3, PSA 78.43, QED 0.1
Compound (SMILES): N#CCC1(C2CCCCC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: HWPJSWOYUFQNLK-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 547.14, ALogP 5.18, HBA 4, HBD 2, PSA 85.23, QED 0.5
Compound (SMILES): CCCCC1(CC#N)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: IREKUKBOHRLNMW-SXOMAYOGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 521.11, ALogP 4.79, HBA 4, HBD 2, PSA 85.23, QED 0.5
Compound (SMILES): CC(C)C1(CC#N)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: IBRAVLGKFAKISM-FTJBHMTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 507.08, ALogP 4.26, HBA 4, HBD 2, PSA 85.23, QED 0.59
Compound (SMILES): N#CCC1(C2CCCC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: INUXQJJHMOGPLU-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 533.12, ALogP 4.79, HBA 4, HBD 2, PSA 85.23, QED 0.54
Compound (SMILES): Cn1nnnc1CC1(C2CCCCC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: IJYUZXAPJHBRJR-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 604.2, ALogP 4.04, HBA 7, HBD 2, PSA 105.04, QED 0.4
Compound (SMILES): CC(C)CC1(Cc2nnnn2C)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: VCELGISYJREWRH-SXOMAYOGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 578.16, ALogP 3.5, HBA 7, HBD 2, PSA 105.04, QED 0.4
Compound (SMILES): Cn1nnnc1CC1(CC(C)(C)C)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: BPBFRWGCYGZAPG-SXOMAYOGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 592.19, ALogP 3.89, HBA 7, HBD 2, PSA 105.04, QED 0.41
Compound (SMILES): CCC(C)C1(Cc2nnnn2C)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: AWOJJPZZOHGJMY-FJFCPSMQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 578.16, ALogP 3.5, HBA 7, HBD 2, PSA 105.04, QED 0.4
Compound (SMILES): CCCCCCC1(Cc2nnnn2C)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: AZJWJBAXGKDQCY-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 606.21, ALogP 4.43, HBA 7, HBD 2, PSA 105.04, QED 0.3
Compound (SMILES): Cn1nnnc1CC1(Cc2ccccc2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: RHHUKGGTCWPXCS-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 612.18, ALogP 3.7, HBA 7, HBD 2, PSA 105.04, QED 0.3
Compound (SMILES): Cn1nnnc1CC1(c2ccc(Cl)cc2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: PFQKGIPLZOAHHD-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 632.6, ALogP 4.06, HBA 7, HBD 2, PSA 105.04, QED 0.3
Compound (SMILES): Cn1nnnc1CC1(C2CCOCC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: GQMIABUSQPZJIB-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 606.17, ALogP 2.88, HBA 8, HBD 2, PSA 114.27, QED 0.41
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccccn4)CC3)CN(C)[C@@H]1C2
InChIKey: ARCRUTVKCWPECU-KCZVDYSFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 420.56, ALogP 2.47, HBA 5, HBD 0, PSA 48.91, QED 0.76
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2Cc3c(cccc3OS(=O)(=O)C(F)(F)F)C[C@H]21
InChIKey: WDBNJGNBPAMNLP-SFHLNBCPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 538.59, ALogP 2.69, HBA 7, HBD 0, PSA 83.05, QED 0.44
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2Cc3ccccc3C[C@H]21
InChIKey: AGOCNFSXCAGJEC-BHDDXSALSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 390.53, ALogP 2.47, HBA 4, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: INULNSAIIZKOQE-YOSAUDMPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human recombinant sst3 receptor
Measurement: Kd = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 464.57, ALogP 2.99, HBA 6, HBD 0, PSA 79.16, QED 0.51
Compound (SMILES): CC(C)Oc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: VPLGARHHMTZLFB-XLGIIRLISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 492.62, ALogP 3.77, HBA 6, HBD 0, PSA 79.16, QED 0.47
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: SNEIGEIWPUPYFF-DNVFCKCGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 450.54, ALogP 2.68, HBA 6, HBD 1, PSA 90.16, QED 0.57
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(cccc3OC(=O)C(C)(C)C)C[C@H]21
InChIKey: BXSFKFRTCWHCLY-XLGIIRLISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 534.66, ALogP 3.93, HBA 7, HBD 0, PSA 96.23, QED 0.25
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(cccc3OC(=O)OC(C)(C)C)C[C@H]21
InChIKey: GOBGUMSSKZMSKQ-XLGIIRLISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 550.66, ALogP 4.29, HBA 8, HBD 0, PSA 105.46, QED 0.24
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(cccc3OS(C)(=O)=O)C[C@H]21
InChIKey: IUODROSXFMPOIL-YOSAUDMPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 528.63, ALogP 2.32, HBA 8, HBD 0, PSA 113.3, QED 0.33
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(cccc3OS(=O)(=O)C(F)(F)F)C[C@H]21
InChIKey: ABHDMVMRRKFFON-DNVFCKCGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 582.6, ALogP 3.21, HBA 8, HBD 0, PSA 113.3, QED 0.23
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(C#N)cccc3C[C@H]21
InChIKey: BEZVKARNLOFCGJ-DNRQZRRGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 459.55, ALogP 2.85, HBA 6, HBD 0, PSA 93.72, QED 0.52
Compound (SMILES): CC(=O)c1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: MWGZIXFRKZVJAV-IPVFLDMMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 476.58, ALogP 3.18, HBA 6, HBD 0, PSA 87, QED 0.38
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nsnc5n4)CC3)CN(C)[C@@H]1C2
InChIKey: GYCOZFHSVQYDLZ-DBXWQHBBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 478.62, ALogP 2.48, HBA 8, HBD 0, PSA 74.69, QED 0.57
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nsnc4n3)CC2)C[C@@H]2Cc3c(cccc3OCc3ccccc3)C[C@H]21
InChIKey: MQBKGCCJZRCLOT-FKCDAAJZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 554.72, ALogP 4.05, HBA 8, HBD 0, PSA 74.69, QED 0.37
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nsnc4n3)CC2)C[C@@H]2Cc3c(cccc3OS(C)(=O)=O)C[C@H]21
InChIKey: PQIYKMRBYFHFMI-DBXWQHBBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 542.69, ALogP 1.81, HBA 10, HBD 0, PSA 108.83, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccc3c2C[C@H]2C[C@@H](C(=O)N4CCN(c5ccc6nsnc6n5)CC4)CN(C)[C@@H]2C3)cc1
InChIKey: KQVZHKXGWOSRCW-AZSVPQILSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 618.79, ALogP 3.55, HBA 10, HBD 0, PSA 108.83, QED 0.31
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nsnc4n3)CC2)C[C@@H]2Cc3c(cccc3OS(=O)(=O)C(F)(F)F)C[C@H]21
InChIKey: IJHTWXFTMOWFMI-MBOZVWFJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 596.66, ALogP 2.7, HBA 10, HBD 0, PSA 108.83, QED 0.33
Compound (SMILES): COc1ccc(Cl)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: YWEBUXXFZXCBMS-QZTZHPFYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 499.01, ALogP 3.64, HBA 6, HBD 0, PSA 79.16, QED 0.47
Compound (SMILES): COc1ccc(Br)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: BGGCZYSOBFCLJX-QZTZHPFYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 543.46, ALogP 3.75, HBA 6, HBD 0, PSA 79.16, QED 0.43
Compound (SMILES): COc1ccc(SC)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: BIYHEELAFNLFEL-KHCICDEESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 510.66, ALogP 3.71, HBA 7, HBD 0, PSA 79.16, QED 0.34
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: VGSJXSLGVQINOL-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 490.59, ALogP 6.64, HBA 3, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): COc1ccc(Br)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nsnc5n4)CC3)CN(C)[C@@H]1C2
InChIKey: XWVDFPIISCHLLO-WHSLLNHNSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 557.52, ALogP 3.24, HBA 8, HBD 0, PSA 74.69, QED 0.49
Compound (SMILES): COc1ccc(C=O)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nsnc5n4)CC3)CN(C)[C@@H]1C2
InChIKey: YHFQNMGLSXSGML-JBYIUTFZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 506.63, ALogP 2.29, HBA 9, HBD 0, PSA 91.76, QED 0.5
Compound (SMILES): COc1ccc(C(C)=O)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nsnc5n4)CC3)CN(C)[C@@H]1C2
InChIKey: GBBWPPZDGCIUKR-PMAPCBKXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 520.66, ALogP 2.68, HBA 9, HBD 0, PSA 91.76, QED 0.49
Compound (SMILES): COc1cccc2c1C[C@@H]1C[C@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@H]1C2
InChIKey: INULNSAIIZKOQE-SKPFHBQLSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 464.57, ALogP 2.99, HBA 6, HBD 0, PSA 79.16, QED 0.51
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN[C@@H]1C2
InChIKey: ZPCUNZOZHIFUCM-DNVFCKCGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 450.54, ALogP 2.65, HBA 6, HBD 1, PSA 87.95, QED 0.57
Compound (SMILES): CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIKey: YDGSHFJUSTYFRE-IZZNHLLZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 557.76, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(CC3CC3)(C(=O)NC(C)(C)C)CC2)C1
InChIKey: HEJQNESOIJVHRX-BJKOFHAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 2174 nM (pChEMBL 5.659999847412109)
Descriptors: MW 529.7, ALogP 2.08, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(CC3CCC3)(C(=O)NC(C)(C)C)CC2)C1
InChIKey: UMDFMNRSOJOZSX-LOSJGSFVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 543.73, ALogP 2.47, HBA 5, HBD 3, PSA 93.78, QED 0.47
Compound (SMILES): CC1CCC(C2(C(=O)NC(C)(C)C)CCN(C(=O)[C@H](Cc3ccc(F)cc3)NC(=O)[C@H]3CN(C)CCN3)CC2)CC1
InChIKey: OHUUAUIQJKMPAV-RICNADKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 571.78, ALogP 3.11, HBA 5, HBD 3, PSA 93.78, QED 0.47
Compound (SMILES): CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCC(C)(C)CC3)CC2)C1
InChIKey: LNCCYFHBELRZJF-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 585.81, ALogP 3.5, HBA 5, HBD 3, PSA 93.78, QED 0.46
Compound (SMILES): CCC(C)(C)C1(C(=O)NC(C)(C)C)CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2CN(C)CCN2)CC1
InChIKey: NDOKGGMXMSAVRI-BJKOFHAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 545.74, ALogP 2.72, HBA 5, HBD 3, PSA 93.78, QED 0.47
Compound (SMILES): CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3(C)CCCCC3)CC2)C1
InChIKey: KUUZDVYQUFQCFF-IZZNHLLZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 571.78, ALogP 3.25, HBA 5, HBD 3, PSA 93.78, QED 0.47
Compound (SMILES): CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3C=CCCC3)CC2)C1
InChIKey: JIITXTWOEYNJJB-MIGGUSAYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 555.74, ALogP 2.64, HBA 5, HBD 3, PSA 93.78, QED 0.45
Compound (SMILES): CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3C=CC(=O)CC3)CC2)C1
InChIKey: URVQRPXPRUWXPI-QMXUZLBISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 569.72, ALogP 1.82, HBA 6, HBD 3, PSA 110.85, QED 0.46
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](CN2CCCC2)C1
InChIKey: LSFLAQVDISHMNB-AFARHQOCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 453.59, ALogP 5.31, HBA 6, HBD 1, PSA 69.2, QED 0.41
Compound (SMILES): CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1
InChIKey: PDJARQSWGDDFHH-PSWAGMNNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 489.63, ALogP 4.69, HBA 7, HBD 1, PSA 75.58, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(-c4ccccc4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: AEPPFJZPUGRZEO-MEMLXQNLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494.6, ALogP 4.43, HBA 8, HBD 2, PSA 110.77, QED 0.38
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: MJJJUBXJMQFNNM-VXKWHMMOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 507.58, ALogP 4.54, HBA 5, HBD 2, PSA 99.06, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3nc(Cc4ccccc4)[nH]c3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: MSLPPMUTXCBVLE-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 508.63, ALogP 4.36, HBA 8, HBD 2, PSA 110.77, QED 0.36
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(CCc4ccccc4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: HONFZJHCAXJJOE-YHBQERECSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 522.66, ALogP 4.55, HBA 8, HBD 2, PSA 110.77, QED 0.34
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: QHDGGHMKRWZOAZ-STQMWFEESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 468.3, ALogP 2.23, HBA 5, HBD 2, PSA 99.06, QED 0.64
Compound (SMILES): Cc1cc(-c2nn([C@H]3CC[C@H](N4CCOCC4)CC3)c3ncnc(N)c23)cc2nc(Cc3ccccc3)[nH]c12
InChIKey: ZDQDOYVLPDYTJY-YHBQERECSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 2794 nM (pChEMBL 5.550000190734863)
Descriptors: MW 522.66, ALogP 4.67, HBA 8, HBD 2, PSA 110.77, QED 0.35
Compound (SMILES): Cn1c(Cc2ccccc2)nc2cc(-c3nn([C@H]4CC[C@H](N5CCOCC5)CC4)c4ncnc(N)c34)ccc21
InChIKey: QQAYYBDHDBJGKE-YHBQERECSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 522.66, ALogP 4.37, HBA 9, HBD 1, PSA 99.91, QED 0.37
Compound (SMILES): CSC[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: MQRWKSMRQVMZEN-STQMWFEESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.3, ALogP 3.55, HBA 4, HBD 2, PSA 64.92, QED 0.69
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3nc(Cc4ccccc4Cl)[nH]c3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: DZHMNRMMNFEUNL-MEMLXQNLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 543.08, ALogP 5.01, HBA 8, HBD 2, PSA 110.77, QED 0.32
Compound (SMILES): C[S+]([O-])C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: WKOXXQWORKCMDZ-GXXHEZNASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 452.3, ALogP 2.56, HBA 4, HBD 2, PSA 87.98, QED 0.62
Compound (SMILES): Cc1ccccc1Cc1nc2cc(-c3nn([C@H]4CC[C@H](N5CCOCC5)CC4)c4ncnc(N)c34)ccc2[nH]1
InChIKey: BYIDGOBQQNUSIG-YHBQERECSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 522.66, ALogP 4.67, HBA 8, HBD 2, PSA 110.77, QED 0.35
Compound (SMILES): CCCN(c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)COC2)S(C)(=O)=O
InChIKey: PHHMGOKZHVGWDE-BVRKHOPBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPP-NF processing in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 549.74, ALogP 4.76, HBA 5, HBD 2, PSA 101.73, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccccc4F)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: UOAVFIVBPCYCQO-MEMLXQNLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 526.62, ALogP 4.5, HBA 8, HBD 2, PSA 110.77, QED 0.35
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: ZBNVNRCRULQVAR-OALUTQOASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 483.49, ALogP 3.27, HBA 5, HBD 2, PSA 99.06, QED 0.56
Compound (SMILES): CCCN(c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O
InChIKey: LLXSJJHSWWXYCR-GRKNLSHJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPP-NF processing in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 563.72, ALogP 4.28, HBA 6, HBD 2, PSA 118.8, QED 0.45
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: HBOZUMOKFHNMQI-STQMWFEESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 407.39, ALogP 1.6, HBA 5, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCOCC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: YETDQFJRLHRQJD-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 538.66, ALogP 4.37, HBA 9, HBD 2, PSA 120, QED 0.33
Compound (SMILES): C[S+]([O-])C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: RTEXRRVBLWMVBG-GXXHEZNASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 391.39, ALogP 1.94, HBA 4, HBD 2, PSA 87.98, QED 0.55
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1cccc(F)c1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: OOVJOXGELNYKFE-STQMWFEESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 407.39, ALogP 1.6, HBA 5, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: SLQWQWLTTFJRHB-STQMWFEESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.4, ALogP 1.47, HBA 5, HBD 2, PSA 99.06, QED 0.74
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccccc4Br)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: NZAAGBVFWPBUPM-MEMLXQNLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 587.53, ALogP 5.12, HBA 8, HBD 2, PSA 110.77, QED 0.29
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4cccc(Cl)c4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: ANRBCWJCYLHRBB-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 543.08, ALogP 5.01, HBA 8, HBD 2, PSA 110.77, QED 0.32
Compound (SMILES): CC(C)CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: SLSHNBKPDGBYGO-HOTGVXAUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 3058 nM (pChEMBL 5.510000228881836)
Descriptors: MW 449.47, ALogP 2.63, HBA 5, HBD 2, PSA 99.06, QED 0.57
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: QXLSWSCOFPRNEK-HOTGVXAUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 429.46, ALogP 2.25, HBA 5, HBD 2, PSA 99.06, QED 0.63
Compound (SMILES): Cc1cccc(Cc2nc3cc(-c4nn([C@H]5CC[C@H](N6CCOCC6)CC5)c5ncnc(N)c45)ccc3[nH]2)c1
InChIKey: HVRUNCCHZLFGJF-YHBQERECSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 522.66, ALogP 4.67, HBA 8, HBD 2, PSA 110.77, QED 0.35
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4cccc(F)c4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: NTSUDQFSDDCLAX-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 526.62, ALogP 4.5, HBA 8, HBD 2, PSA 110.77, QED 0.35
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: NOTSCKFHTQJLMM-HOTGVXAUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 2003 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.45, ALogP 2.38, HBA 5, HBD 2, PSA 99.06, QED 0.57
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccc(Cl)cc4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: DQSMUUSDDPDZSM-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 543.08, ALogP 5.01, HBA 8, HBD 2, PSA 110.77, QED 0.32
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccc(F)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: BLQYPJAWNZQHRK-OALUTQOASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.49, ALogP 3.17, HBA 5, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): Cc1ccc(Cc2nc3cc(-c4nn([C@H]5CC[C@H](N6CCOCC6)CC5)c5ncnc(N)c45)ccc3[nH]2)cc1
InChIKey: ZAVYATZDVJVQPT-YHBQERECSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 522.66, ALogP 4.67, HBA 8, HBD 2, PSA 110.77, QED 0.35
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: LJPQZPJJLKMWAU-HKUYNNGSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.48, ALogP 3.31, HBA 5, HBD 2, PSA 99.06, QED 0.51
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccc(F)cc4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: CECVIJFPGCUJCP-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 526.62, ALogP 4.5, HBA 8, HBD 2, PSA 110.77, QED 0.35
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: SQIHYRIDUCIHLT-HKUYNNGSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.47, ALogP 3.45, HBA 5, HBD 2, PSA 99.06, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4c(F)cccc4F)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: WRFKRHQUTTXHBO-WGSAOQKQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 544.61, ALogP 4.64, HBA 8, HBD 2, PSA 110.77, QED 0.33
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2c(F)cccc2F)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: QTUJLNUNFRGPFA-OALUTQOASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.47, ALogP 3.45, HBA 5, HBD 2, PSA 99.06, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4c(F)cccc4Cl)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: NEJOBLPHDNAFCP-WGSAOQKQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 561.07, ALogP 5.15, HBA 8, HBD 2, PSA 110.77, QED 0.31
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4cc(F)cc(F)c4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: GFADMHPWADYGAH-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 544.61, ALogP 4.64, HBA 8, HBD 2, PSA 110.77, QED 0.33
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4cccc(F)c4F)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: FRECGFHCDUXATN-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 544.61, ALogP 4.64, HBA 8, HBD 2, PSA 110.77, QED 0.33
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccccc2-c2ccccc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: VUPCWWCOABEJQL-DQEYMECFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.59, ALogP 4.84, HBA 5, HBD 2, PSA 99.06, QED 0.35
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccc(F)c(F)c4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: WTNRWZKHKDOGPC-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 544.61, ALogP 4.64, HBA 8, HBD 2, PSA 110.77, QED 0.33
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4c(Cl)cccc4Cl)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: LIAHZGBRLZUXFH-WGSAOQKQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 577.52, ALogP 5.67, HBA 8, HBD 2, PSA 110.77, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccc(Cl)c(Cl)c4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: LBJFIEVNXPTTDO-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 577.52, ALogP 5.67, HBA 8, HBD 2, PSA 110.77, QED 0.28
Compound (SMILES): CC(C)(c1ccc(F)cc1)S(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: JKVDIAKIGVRXLZ-PMACEKPBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.53, ALogP 4.05, HBA 5, HBD 2, PSA 99.06, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3nc(Cc4cccs4)[nH]c3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: FNIODIAGYLWZRY-WGSAOQKQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 514.66, ALogP 4.42, HBA 9, HBD 2, PSA 110.77, QED 0.36
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccsc4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: AJYKKQGFOFSZLL-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 514.66, ALogP 4.42, HBA 9, HBD 2, PSA 110.77, QED 0.36
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(F)cc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: XAHPKDQGKQJQGR-ROUUACIJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.45, ALogP 3.17, HBA 5, HBD 2, PSA 99.06, QED 0.44
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccccn4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: KALBSUQXUTZBAT-MEMLXQNLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 2646 nM (pChEMBL 5.579999923706055)
Descriptors: MW 509.62, ALogP 3.75, HBA 9, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Br)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: GLDNCRGNTMYXND-ROUUACIJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 530.37, ALogP 3.66, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccc5ccccc5c4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: HKJBPQRDHDEVGI-DIVCQZSQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 2335 nM (pChEMBL 5.630000114440918)
Descriptors: MW 558.69, ALogP 5.51, HBA 8, HBD 2, PSA 110.77, QED 0.29
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2nccs2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: RYZCDHLOJRGBKD-KBPBESRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 458.49, ALogP 2.35, HBA 7, HBD 2, PSA 111.95, QED 0.63
Compound (SMILES): Cc1nc(Cc2nc3cc(-c4nn([C@H]5CC[C@H](N6CCOCC6)CC5)c5ncnc(N)c45)ccc3[nH]2)cs1
InChIKey: STAAEKNKOMTDTG-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition IGF1R phosphorylation in human MiaPaCa2 cells
Measurement: IC50 = 1542 nM (pChEMBL 5.809999942779541)
Descriptors: MW 529.67, ALogP 4.12, HBA 10, HBD 2, PSA 123.66, QED 0.35
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2nc3ccccc3s2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: JRUMBBNIAMXSAG-WMZOPIPTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 508.55, ALogP 3.5, HBA 7, HBD 2, PSA 111.95, QED 0.48
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: BXOVKTMPLLKCSP-ROUUACIJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 520.36, ALogP 4.2, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: HRRZJMMKIKNUDN-ROUUACIJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 538.35, ALogP 4.34, HBA 5, HBD 2, PSA 99.06, QED 0.49
Compound (SMILES): C[C@@]1(N)Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O
InChIKey: LTHZWJXJHAGGMX-QIKUIUABSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPP-NF processing in HEK293 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 529.64, ALogP 5.65, HBA 5, HBD 2, PSA 105.21, QED 0.33
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: HXWLKAXCQLXHML-WGOZWDAUSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): Cc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: KYLXOJOIXAIVQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 5.02, HBA 4, HBD 2, PSA 83.14, QED 0.44
Compound (SMILES): OCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: HPGCVHHKMXXSAL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.42, ALogP 4.21, HBA 5, HBD 3, PSA 103.37, QED 0.42
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: QKVCYCAAFKGTNA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 406.45, ALogP 4.86, HBA 5, HBD 2, PSA 92.37, QED 0.44
Compound (SMILES): CC(C)OCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: SZVKQFOSCWNKPT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.5, ALogP 5.64, HBA 5, HBD 2, PSA 92.37, QED 0.37
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cnc6ccccc6c5)cc34)nc12
InChIKey: UZNNPFJNMZEOIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.45, ALogP 4.86, HBA 5, HBD 2, PSA 92.37, QED 0.44
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cccnc5)cc34)nc12
InChIKey: QSDYIYAFRFRSKH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.39, ALogP 3.71, HBA 5, HBD 2, PSA 92.37, QED 0.51
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5ccncc5)cc34)nc12
InChIKey: VCQAGQAPRXRROI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 356.39, ALogP 3.71, HBA 5, HBD 2, PSA 92.37, QED 0.51