lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: WNNXXNZHCLRWMD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 649.47, ALogP 6.11, HBA 5, HBD 4, PSA 145.77, QED 0.1
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(C(c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: YJMPYOYPEFGAPW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 649.6, ALogP 6.93, HBA 7, HBD 3, PSA 142.7, QED 0.14
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(-c3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: UTZGYWMRZLQRNA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 595.59, ALogP 7.55, HBA 4, HBD 2, PSA 88.24, QED 0.17
Compound (SMILES): COc1ccc(NC(=O)N2C[C@@H](c3ccc4c(c3)OCO4)[C@H](C(=O)O)[C@H]2c2ccc(OC)cc2)cc1
InChIKey: XWSUCRAODWFKKP-GVXSCFBNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 490.51, ALogP 4.51, HBA 6, HBD 2, PSA 106.56, QED 0.52
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
InChIKey: OZWKMVRBQXNZKK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 10322.5 nM (pChEMBL 4.989999771118164)
Descriptors: MW 255.27, ALogP 2.29, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(N)=O)C1c1ccc(OC)cc1
InChIKey: QFVSJYNKQYXIFC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 509.65, ALogP 4.09, HBA 6, HBD 1, PSA 94.33, QED 0.46
Compound (SMILES): CCCCN(CCCC)CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: NTDJNMLCXZGTQA-SAAIGDAKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.65, ALogP 5.17, HBA 6, HBD 1, PSA 71.47, QED 0.41
Compound (SMILES): CCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: MMOXDQVSZSVDLF-KSNOWIBYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 468.55, ALogP 3.52, HBA 6, HBD 1, PSA 88.54, QED 0.6
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(CCC(C)C)CCC(C)C)cc1
InChIKey: OHMZTHZRNDTINA-JPHFWNGBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 538.69, ALogP 5.19, HBA 6, HBD 1, PSA 88.54, QED 0.4
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCc2ccccn2)cc1
InChIKey: APUCFGMBXSLHQL-GVXSCFBNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.5, ALogP 3.9, HBA 6, HBD 1, PSA 81.12, QED 0.59
Compound (SMILES): CCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: NDHGXDPUEOMCNE-WDJPJFJCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 6.63 nM (pChEMBL 8.180000305175781)
Descriptors: MW 454.52, ALogP 3.13, HBA 6, HBD 1, PSA 88.54, QED 0.66
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: MOTJMGVDPWRKOC-XTBZXYEFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(CC(C)C)CC(C)C)cc1
InChIKey: VTCRAOPUDXFWQI-MXSCXNJPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 510.63, ALogP 4.41, HBA 6, HBD 1, PSA 88.54, QED 0.51
Compound (SMILES): CCCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: FPISJZHXLWMBIL-OUIFVKKZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 482.58, ALogP 3.91, HBA 6, HBD 1, PSA 88.54, QED 0.51
Compound (SMILES): CCCC(CCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: ZRTOCHSPKNRJKX-WDDWZANVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 481.59, ALogP 5.05, HBA 6, HBD 1, PSA 85.3, QED 0.48
Compound (SMILES): CCCCC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: AFWSQGJVIWWEOP-NKKJXINNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 439.51, ALogP 4.02, HBA 6, HBD 1, PSA 85.3, QED 0.63
Compound (SMILES): CCCCN(CCCC)CC(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: JUONOKQDVODJLD-MXSCXNJPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCc1ccc(I)cc1
InChIKey: PCFYXOHHQFRTQV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 527.28, ALogP 4.97, HBA 3, HBD 0, PSA 64.41, QED 0.42
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-FQEVSTJZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C(=O)COc2ccc(F)cc2)cc1
InChIKey: VXWUBAFTLFMMAC-OUIFVKKZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 493.49, ALogP 4.01, HBA 6, HBD 1, PSA 94.53, QED 0.53
Compound (SMILES): COCCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: YTEXYPQGEXYVTK-OFAXGOBFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 456.5, ALogP 2.03, HBA 7, HBD 2, PSA 106.56, QED 0.55
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)NCC(C)C)cc1
InChIKey: APOZKNXGGZDGHF-WDJPJFJCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 454.52, ALogP 3.04, HBA 6, HBD 2, PSA 97.33, QED 0.63
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(OCc3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: QYFIFOCIAJOQNA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 625.61, ALogP 7.47, HBA 5, HBD 2, PSA 97.47, QED 0.15
Compound (SMILES): C=CCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: QXZLBNXXSDDTEZ-QGZVFWFLSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory activity against DNA topoisomerase-1 obtained from Hela cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.4, ALogP 3.64, HBA 6, HBD 2, PSA 100.9, QED 0.43
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCF
InChIKey: LBFMYTOPBBCRRF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 343.28, ALogP 3.09, HBA 3, HBD 0, PSA 64.41, QED 0.63
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCc1cccc(I)c1
InChIKey: VEMKRQNCWOMCJP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand
Measurement: Ki = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 527.28, ALogP 4.97, HBA 3, HBD 0, PSA 64.41, QED 0.42
Compound (SMILES): COCCN(CCOC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: IUCSLVHAYYXGPT-OUIFVKKZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 514.58, ALogP 2.39, HBA 8, HBD 1, PSA 107, QED 0.46
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(C/C=C/c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: DZAZPBQYQDQTEN-FMIVXFBMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 545.53, ALogP 6.75, HBA 4, HBD 2, PSA 88.24, QED 0.2
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC2CCCC2)cc1
InChIKey: JZYDXWNTXJJACP-KSNOWIBYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 466.53, ALogP 3.32, HBA 6, HBD 2, PSA 97.33, QED 0.65
Compound (SMILES): CCCCN(CCCC)C(=O)C(C)N1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1
InChIKey: MUDAUNJNTOHWSU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 524.66, ALogP 5.08, HBA 6, HBD 1, PSA 88.54, QED 0.41
Compound (SMILES): C=CCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: PCNDSKZUQDVAGU-OFAXGOBFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 438.48, ALogP 2.57, HBA 6, HBD 2, PSA 97.33, QED 0.61
Compound (SMILES): COc1ccccc1Cc1c(CCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: NEOVBIIJKPUROI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human Endothelin A receptor in chinese hamster ovary cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 547.68, ALogP 4.56, HBA 8, HBD 2, PSA 127.19, QED 0.3
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2Cc2ccc(F)cc2)cc1
InChIKey: FYBWTVIWGXJCAT-GVXSCFBNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 449.48, ALogP 4.6, HBA 5, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): CCCC#CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: LCDLXDXJHKEEGZ-NKKJXINNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 421.49, ALogP 4.07, HBA 5, HBD 1, PSA 68.23, QED 0.71
Compound (SMILES): CCCCN(CCCC)C(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: BJVKQDFBWZHLEG-UCGXPXSYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.6, ALogP 5.29, HBA 5, HBD 1, PSA 88.54, QED 0.48
Compound (SMILES): Cc1ccc2cc(-c3ccc(CC(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1
InChIKey: SZXQFEXBARNEFM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 740.64, ALogP 7.21, HBA 6, HBD 4, PSA 158.66, QED 0.11
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C/C=C/CC(C)C)cc1
InChIKey: KWDUVLWHXLHJDG-ACYMWBFOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 437.54, ALogP 4.87, HBA 5, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): CCCCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: LKUAPKYGZSSJEK-WDJPJFJCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 454.52, ALogP 3.18, HBA 6, HBD 2, PSA 97.33, QED 0.56
Compound (SMILES): CCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: WSSQXKWKYRUWBU-QGZVFWFLSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in Hi5 cells
Measurement: IC50 = 94800 nM (pChEMBL 4.019999980926514)
Descriptors: MW 372.42, ALogP 3.86, HBA 6, HBD 2, PSA 100.9, QED 0.43
Compound (SMILES): COCCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIKey: CCPGWUYANOLJGY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 355.32, ALogP 2.77, HBA 4, HBD 0, PSA 73.64, QED 0.78
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N2CCCCC2)cc1
InChIKey: LBZPYIWLWZOBDY-KSNOWIBYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 466.53, ALogP 3.28, HBA 6, HBD 1, PSA 88.54, QED 0.7
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCF
InChIKey: XSOJMCFGBMAXQE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 357.31, ALogP 3.48, HBA 3, HBD 0, PSA 64.41, QED 0.61
Compound (SMILES): CCCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: AIVZWVQMNJFOIL-OFAXGOBFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 440.5, ALogP 2.79, HBA 6, HBD 2, PSA 97.33, QED 0.65
Compound (SMILES): N=C(N)c1ccc(N2CCCN(c3ccc(C(=N)N)cc3)CC2)cc1
InChIKey: INGAEVQROKUCFW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine factor 10a using Boc-Ile-Glu-Gly-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 336.44, ALogP 1.97, HBA 4, HBD 4, PSA 106.22, QED 0.51
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: BVRYLTBIGIAADD-MRXNPFEDSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 358.39, ALogP 3.33, HBA 6, HBD 2, PSA 100.9, QED 0.48
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)c2ccccc2)cc1
InChIKey: WKTZAAHUSRCDRF-WDDWZANVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 488.54, ALogP 3.93, HBA 6, HBD 1, PSA 88.54, QED 0.54
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCO
InChIKey: ARBYGDBJECGMGA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]dihydrotestosterone from human androgen receptor expressed in Sf9 cells
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 369.34, ALogP 2.9, HBA 4, HBD 1, PSA 84.64, QED 0.64
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1C/C=C/I
InChIKey: LPVAVQLDCHMXRG-ZZXKWVIFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.2, ALogP 4.07, HBA 3, HBD 0, PSA 64.41, QED 0.5
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(I)cc1
InChIKey: GKWKSWQURRIXQP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 513.26, ALogP 4.93, HBA 3, HBD 0, PSA 64.41, QED 0.43
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: MOTJMGVDPWRKOC-MXSCXNJPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): O=P(O)(O)c1cccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1
InChIKey: DIRCLNUEXQQLRT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 675.57, ALogP 6.36, HBA 5, HBD 4, PSA 145.77, QED 0.12
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)c1
InChIKey: XJZFZYQZLMGXDL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 473.49, ALogP 3.72, HBA 8, HBD 3, PSA 123.58, QED 0.28
Compound (SMILES): COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)ccc1O
InChIKey: JWYULKXTGMJKKM-JKSUJKDBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive type inhibition of diphenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry based Dixon plot analysis
Measurement: Ki = 73400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 318.28, ALogP 1.49, HBA 7, HBD 4, PSA 116.45, QED 0.66
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(CCCc2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: DIGCHRPBTQFUGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 547.54, ALogP 6.67, HBA 4, HBD 2, PSA 88.24, QED 0.19
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(/C=C/CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: IQWGAAHPACZIDQ-VOTSOKGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 675.51, ALogP 6.98, HBA 5, HBD 4, PSA 145.77, QED 0.09
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(Br)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: VVHNEMAMQJWZGQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 598.38, ALogP 6.65, HBA 4, HBD 2, PSA 88.24, QED 0.2
Compound (SMILES): CCCCCN(CCCCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: OHRCIWHHGVOLAK-JPHFWNGBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 538.69, ALogP 5.47, HBA 6, HBD 1, PSA 88.54, QED 0.32
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIKey: FTVWIRXFELQLPI-ZDUSSCGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): CCCOCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: STGROOKDGNATKS-AJSBUHFISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 427.5, ALogP 3.69, HBA 6, HBD 1, PSA 77.46, QED 0.61
Compound (SMILES): COC(=O)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: QEERNRLHWXBDMM-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.48, ALogP 3.43, HBA 5, HBD 2, PSA 100.1, QED 0.6
Compound (SMILES): C/C=C1\O[C@@H]2CC(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIKey: BWMIASKUVJKANJ-LOOQDKLCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Kd for TEM-1 beta-lactamase
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 183.16, ALogP -0.07, HBA 3, HBD 1, PSA 66.84, QED 0.58
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(F)c2)c1
InChIKey: UGXATLNWGKUSNL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 461.45, ALogP 3.85, HBA 7, HBD 3, PSA 114.35, QED 0.3
Compound (SMILES): CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1
InChIKey: MOTJMGVDPWRKOC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): CC(C)Oc1cccc(-n2c(CCNC(=O)Nc3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIKey: JMVWXYXYSBRGFH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific binding of [125 I] Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 521.42, ALogP 5.3, HBA 5, HBD 2, PSA 85.25, QED 0.35
Compound (SMILES): CNC(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: OCIMTGNIBJZERZ-PMCHYTPCSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity was determined against bovine thrombin.
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 494.66, ALogP 3.31, HBA 5, HBD 3, PSA 104.53, QED 0.42
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: PWIPORDFWDZCJG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human Endothelin A receptor in chinese hamster ovary cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 506.51, ALogP 3.85, HBA 9, HBD 1, PSA 101.91, QED 0.46
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1
InChIKey: ZZKGLFBXUGAYQY-NQCNTLBGSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity was determined against bovine thrombin.
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 467.6, ALogP 1.77, HBA 6, HBD 4, PSA 130.55, QED 0.22
Compound (SMILES): CNC(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: HROCVSSGJITHAQ-CSMDKSQMSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity was determined against bovine thrombin.
Measurement: Ki = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 537.69, ALogP 2.03, HBA 6, HBD 4, PSA 133.63, QED 0.29
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2nc(-c3ccccc3)cs2)n2nnc3ccccc32)cc1
InChIKey: LUQYNJZVPGUNOW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 732.59, ALogP 7.24, HBA 7, HBD 4, PSA 158.66, QED 0.08
Compound (SMILES): CC(C)Oc1cccc(-n2c(CNC(=O)Nc3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIKey: KUEXCKPCPBQTBU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific binding of [125 I] Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 507.39, ALogP 5.26, HBA 5, HBD 2, PSA 85.25, QED 0.37
Compound (SMILES): COc1cccc(-n2c(NNC(=O)Nc3cccc(C)c3)nc3ccccc3c2=O)c1
InChIKey: BMUMVTUSRCNWHN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.45, ALogP 3.85, HBA 6, HBD 3, PSA 97.28, QED 0.43
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: MOTJMGVDPWRKOC-QPVYNBJUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin)
Measurement: IC50 = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1
InChIKey: JMSGDLZRDOKMKT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.91, ALogP 4.36, HBA 7, HBD 3, PSA 114.35, QED 0.28
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: ZCRYOGHINJUGNK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 429.36, ALogP 4.49, HBA 4, HBD 2, PSA 88.24, QED 0.44
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)c1ccccc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: ICTJEGSRKSUYCN-LJQANCHMSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in Hi5 cells
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 392.41, ALogP 3.99, HBA 6, HBD 2, PSA 100.9, QED 0.45
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)c1
InChIKey: WCFFPYQXWQRBQE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 477.91, ALogP 4.36, HBA 7, HBD 3, PSA 114.35, QED 0.28
Compound (SMILES): CCCCOCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: DIUDAQSROUSOQQ-NKKJXINNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 441.52, ALogP 4.08, HBA 6, HBD 1, PSA 77.46, QED 0.56
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(C(N)NN)cc3)C(=O)N(C)C3CCCC3)cccc12
InChIKey: LZIUPSRPZFFNPG-BXXZMZEQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was determined against human thrombin
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 538.72, ALogP 2.62, HBA 7, HBD 4, PSA 133.79, QED 0.18
Compound (SMILES): NNC(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: XBDQMKXVCMQVJT-SKCDSABHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity was determined against bovine thrombin.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 495.65, ALogP 2.55, HBA 6, HBD 4, PSA 130.55, QED 0.22
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)CC(C)(C)C)cc1
InChIKey: HKFUBVWJLXAVLN-KSNOWIBYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 482.58, ALogP 3.77, HBA 6, HBD 1, PSA 88.54, QED 0.64
Compound (SMILES): CCCCN(CCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: BSMQWDCPKODFQI-WDDWZANVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 496.6, ALogP 4.3, HBA 6, HBD 1, PSA 88.54, QED 0.5
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc(Cl)c3)nc3ccccc3c2=O)c1
InChIKey: SQQVXAUICKWCMP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 463.93, ALogP 4.97, HBA 6, HBD 3, PSA 97.28, QED 0.35
Compound (SMILES): NC(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: FCNOYFKCLVAMSK-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity was determined against bovine thrombin.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 523.66, ALogP 1.77, HBA 6, HBD 4, PSA 147.62, QED 0.31
Compound (SMILES): NNC(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: ATSYKJRPTVEDKS-RMVMEJTISA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity was determined against bovine thrombin.
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 538.67, ALogP 1.28, HBA 7, HBD 5, PSA 159.65, QED 0.15
Compound (SMILES): CC(C)Oc1cccc(-n2c(NC(=O)Nc3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIKey: HHODLUFPEKGTHC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific binding of [125 I] Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.36, ALogP 5.58, HBA 5, HBD 2, PSA 85.25, QED 0.38
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OCC)c2)c1
InChIKey: HEPIHCVTMLACOE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.52, ALogP 4.11, HBA 8, HBD 3, PSA 123.58, QED 0.25
Compound (SMILES): O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: SBHXYTNGIZCORC-ZDUSSCGKSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Binding affinity to GFP-tagged FTO (unknown origin) assessed as dissociation constant by microscale thermophoresis analysis
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3ccc(Cl)cc3)nc3ccccc3c2=O)c1
InChIKey: MEHOMHOXHFJNRO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.93, ALogP 4.97, HBA 6, HBD 3, PSA 97.28, QED 0.35
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)c1
InChIKey: LSYVTXMLAWFFTO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 497.48, ALogP 5.34, HBA 6, HBD 3, PSA 97.28, QED 0.31
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O
InChIKey: PADQINQHPQKXNL-LSDHHAIUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.25, ALogP 1.48, HBA 6, HBD 4, PSA 107.22, QED 0.63
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc(C(=O)OC(C)(C)C)c3)nc3ccccc3c2=O)c1
InChIKey: MERJLAQHWDSPMY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 529.6, ALogP 5.28, HBA 8, HBD 3, PSA 123.58, QED 0.22
Compound (SMILES): COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-DBMPWETRSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase after 2 hrs by spectrophotometry
Measurement: IC50 = 80300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: BATBOVZTQBLKIL-QGZVFWFLSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory activity against DNA topoisomerase-1 obtained from Hela cells
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 370.4, ALogP 3.64, HBA 6, HBD 2, PSA 100.9, QED 0.36
Compound (SMILES): CN(C)c1cccc(-n2c(CCc3c[nH]c4cc(Br)ccc34)nc3ccccc3c2=O)c1
InChIKey: LPUNVSVIBABPEI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.4, ALogP 5.48, HBA 4, HBD 1, PSA 53.92, QED 0.36
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: ORNFGJQVFPEQTQ-SKCDSABHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity was determined against bovine thrombin.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 495.65, ALogP 2.55, HBA 6, HBD 4, PSA 130.55, QED 0.21
Compound (SMILES): CCCCN(CC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: XOKJLPGPMYIOAH-OUIFVKKZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 482.58, ALogP 3.91, HBA 6, HBD 1, PSA 88.54, QED 0.55
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc(C(=O)O)c3)nc3ccccc3c2=O)c1
InChIKey: DNBMHPLTVYEDEA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 473.49, ALogP 4.02, HBA 7, HBD 4, PSA 134.58, QED 0.3
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)CC(C)C)cc1
InChIKey: DNLZLJDBUZCWIJ-KSNOWIBYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 468.55, ALogP 3.38, HBA 6, HBD 1, PSA 88.54, QED 0.64
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)c1
InChIKey: KUAWCOGPVMDKAX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 503.52, ALogP 3.73, HBA 9, HBD 3, PSA 132.81, QED 0.24
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O
InChIKey: CXQWRCVTCMQVQX-LSDHHAIUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein
Measurement: Kd = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O
InChIKey: CXQWRCVTCMQVQX-GJZGRUSLSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: NEZONWMXZKDMKF-SNVBAGLBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPase 1B
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.3, ALogP 2.12, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): NC(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: DMUSEZGQWINXSL-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity was determined against bovine thrombin.
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 480.63, ALogP 3.05, HBA 5, HBD 3, PSA 118.52, QED 0.45
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2Cl)c1
InChIKey: OJTIVJDODJMKGV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.35, ALogP 5.02, HBA 7, HBD 3, PSA 114.35, QED 0.25
Compound (SMILES): N=C(N)c1ccc(N2CCN(c3ccc(C(=N)N)cc3)CC2)cc1
InChIKey: GFDIGDWACCJVOI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine factor 10a using Boc-Ile-Glu-Gly-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.42, ALogP 1.58, HBA 4, HBD 4, PSA 106.22, QED 0.51
Compound (SMILES): O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[Li+]
InChIKey: JMRXTGCDVQLAFM-JSYANWSFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Kd for TEM-1 beta-lactamase
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 199.16, ALogP -1.1, HBA 4, HBD 2, PSA 87.07, QED 0.55
Compound (SMILES): COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: FMSBMHIVXPONQB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 490.52, ALogP 3.21, HBA 5, HBD 3, PSA 128.28, QED 0.42
Compound (SMILES): COCCOCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: PUULHSKEAHPNQB-AJSBUHFISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 443.5, ALogP 2.93, HBA 7, HBD 1, PSA 86.69, QED 0.56
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCOCC(C)C)cc1
InChIKey: KJEOOPRHGXHHML-NKKJXINNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 441.52, ALogP 3.94, HBA 6, HBD 1, PSA 77.46, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AEMFNILZOJDQLW-QAGGRKNESA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibitory concentration against type-3 17-beta-HSD expressed in HEK293 cells
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(N(C)C)c2)c1
InChIKey: KLDDFUIEMDGJMM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.53, ALogP 3.78, HBA 8, HBD 3, PSA 117.59, QED 0.27
Compound (SMILES): CN(C)c1cccc(-n2c(NNC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)c1
InChIKey: AJMRNBSGTOOMHD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.48, ALogP 3.47, HBA 7, HBD 3, PSA 115.08, QED 0.41