lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCc2ccccn2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JOBPTSBRHGMVFL-SJMOYVGOSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1057.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCc2ccncc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DJUWRCYKBXNLDA-SJMOYVGOSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1057.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccs2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HMIDMWUTPHTDKB-WRLGQHNVSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1048.28
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: HHLPOWRWLBEWKR-PZGXJGMVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) expressed in Escherichia coli bactosomes using ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 453.63, ALogP 6.64, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(C)cc2)C[C@@H]1C
InChIKey: PXXDOEMDQBOWHE-BXKMTCNYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD3 (1 to 475 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.51, ALogP 5.66, HBA 3, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1
InChIKey: IYBACZJBAZUVGN-UEQSERJNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1
InChIKey: IYBACZJBAZUVGN-CJRSTVEYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1-c1ccccc1
InChIKey: MDUCWMYLNVPTNV-UEQSERJNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1cccc(-c2ccccc2)c1
InChIKey: JWYVFZRNNGAAIG-UEQSERJNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: QTQLWKLZSPZQTO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 509.72, ALogP 4.5, HBA 7, HBD 0, PSA 61.8, QED 0.44
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: JOMFXRAREZYSMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 537.77, ALogP 5.28, HBA 7, HBD 0, PSA 61.8, QED 0.34
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: WTRLYZUEDFZGKI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 565.83, ALogP 6.06, HBA 7, HBD 0, PSA 61.8, QED 0.26
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: PFSPMYHTZUFJQW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 593.88, ALogP 6.84, HBA 7, HBD 0, PSA 61.8, QED 0.2
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: SQVWTVHVWIHOSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 621.94, ALogP 7.62, HBA 7, HBD 0, PSA 61.8, QED 0.16
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: FNCJWKNHUAURLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 649.99, ALogP 8.4, HBA 7, HBD 0, PSA 61.8, QED 0.13
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCO)CC1
InChIKey: FKIOAWWWCGUPIH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 330.47, ALogP 2.84, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCO)CC1
InChIKey: QKTOQRPNKITPLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 358.53, ALogP 3.62, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCO)CC1
InChIKey: WOWRXMYCLGLRFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 386.58, ALogP 4.4, HBA 3, HBD 1, PSA 43.78, QED 0.57
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCCCO)CC1
InChIKey: AWEBVNCNTLOVSN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 414.63, ALogP 5.18, HBA 3, HBD 1, PSA 43.78, QED 0.45
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCCCCCO)CC1
InChIKey: GKFAOGATDDYRDQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 442.69, ALogP 5.96, HBA 3, HBD 1, PSA 43.78, QED 0.34
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCCCCCCCO)CC1
InChIKey: ZOEYTLRCDGNMCU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 470.74, ALogP 6.74, HBA 3, HBD 1, PSA 43.78, QED 0.26
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)CC1
InChIKey: LOOAMMHLLVGAEL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 669.01, ALogP 8.66, HBA 4, HBD 0, PSA 47.1, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cn1
InChIKey: QTRXSDAPWFBZQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 356.39, ALogP 0.24, HBA 6, HBD 3, PSA 148.32, QED 0.71
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1ccc(S(N)(=O)=O)nc1
InChIKey: FSPCZTCUVKLQSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 370.41, ALogP 0.55, HBA 6, HBD 3, PSA 148.32, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: OBPYYKUIAZWAFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 390.83, ALogP 0.89, HBA 6, HBD 3, PSA 148.32, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cn1
InChIKey: IQSPZQMMEJIGTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 374.38, ALogP 0.38, HBA 6, HBD 3, PSA 148.32, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2Cl)cn1
InChIKey: FTPGKSNIJAXUPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 390.83, ALogP 0.89, HBA 6, HBD 3, PSA 148.32, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: SQXYLHZXDLACGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 383.45, ALogP 0.56, HBA 5, HBD 3, PSA 135.43, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CBPORDHWPIQEPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 397.48, ALogP 0.87, HBA 5, HBD 3, PSA 135.43, QED 0.66
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: RUIXHHNQGLOXQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 397.48, ALogP 0.87, HBA 5, HBD 3, PSA 135.43, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: RMXMEYFYOQAPCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 417.9, ALogP 1.22, HBA 5, HBD 3, PSA 135.43, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: PGNNDKVPLPZKTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 401.44, ALogP 0.7, HBA 5, HBD 3, PSA 135.43, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccccc2Cl)cc1
InChIKey: MWHYVLJBLOXGJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 417.9, ALogP 1.22, HBA 5, HBD 3, PSA 135.43, QED 0.65
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)NS(=O)(=O)c3ccccc3)ccc12
InChIKey: RGMGLZVBKZSCTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.38, ALogP 2.61, HBA 5, HBD 2, PSA 105.48, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1
InChIKey: GNOQGZBRNYQEDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 2.92, HBA 5, HBD 2, PSA 105.48, QED 0.69
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: UXEFZRWOVYCBEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 372.4, ALogP 2.92, HBA 5, HBD 2, PSA 105.48, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)NS(=O)(=O)c3ccc(Cl)cc3)ccc12
InChIKey: SWXYKOCCFQXDLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 5735 nM (pChEMBL 5.239999771118164)
Descriptors: MW 392.82, ALogP 3.27, HBA 5, HBD 2, PSA 105.48, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)NS(=O)(=O)c3ccc(F)cc3)ccc12
InChIKey: JDBAVTHSLBRRSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.37, ALogP 2.75, HBA 5, HBD 2, PSA 105.48, QED 0.68
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)NS(=O)(=O)c3ccccc3Cl)ccc12
InChIKey: TWOJSRNSOHPSFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 392.82, ALogP 3.27, HBA 5, HBD 2, PSA 105.48, QED 0.67
Compound (SMILES): CCn1c(NC2CCCC2)nc2c(-c3ccc(N4CCOCC4)nc3)csc2c1=O
InChIKey: JUTYAJADZTZCBP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.56, ALogP 3.73, HBA 8, HBD 1, PSA 72.28, QED 0.67
Compound (SMILES): COC1CCN(c2nccc(Nc3cc(NC(=O)c4c(Cl)cccc4Cl)ccn3)n2)CC1
InChIKey: BZYZLWXWWROSRX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.36, ALogP 4.79, HBA 7, HBD 2, PSA 92.27, QED 0.53
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4[nH]c(-c5cn[nH]c5)nc4cn3)n2)CC1
InChIKey: CBLSWPLVIPVELR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 391.44, ALogP 2.5, HBA 8, HBD 3, PSA 120.53, QED 0.47
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4[nH]c(-c5cn[nH]c5)cc4cn3)n2)CC1
InChIKey: ZYQLGVMUVCWJRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 390.45, ALogP 3.1, HBA 7, HBD 3, PSA 107.64, QED 0.48
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)cc(-c3cn[nH]c3)n4C(C)C)n2)CC1
InChIKey: GZCREURYZWXRHS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.53, ALogP 4.16, HBA 8, HBD 2, PSA 96.78, QED 0.47
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(ccn4C(C)C)cn3)n2)CC1
InChIKey: FQXIPYVUOFUNCY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 366.47, ALogP 3.77, HBA 7, HBD 1, PSA 68.1, QED 0.74
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(ccn4C4CCCC4)cn3)n2)CC1
InChIKey: BYMFSZLMPVZBJV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 392.51, ALogP 4.3, HBA 7, HBD 1, PSA 68.1, QED 0.7
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)ncn4C(C)C)n2)CC1
InChIKey: GUKYWSVRGDINLN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 3.16, HBA 8, HBD 1, PSA 80.99, QED 0.74
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)c(N)nn4C(C)C)n2)CC1
InChIKey: GRRRTSYISZLDQL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.47, ALogP 2.74, HBA 9, HBD 2, PSA 107.01, QED 0.69
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(C(C)C)n[nH]c4cn3)n2)CC1
InChIKey: GKMHWPHQBQHBKR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 3.23, HBA 7, HBD 2, PSA 91.85, QED 0.72
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccc4ccccc4n3)C2)C1=O
InChIKey: HAYVUYMTLMAYFA-WMEWVQGBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated amyloid beta 40 production in HEK293-APPswe/lon cells by whole cell assay in presence of P-gp inhibitor
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 504.68, ALogP 5.4, HBA 4, HBD 4, PSA 110.21, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1
InChIKey: KBMWPOLIYQYLRJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 (unknown origin) after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 431.93, ALogP 4.39, HBA 7, HBD 0, PSA 82.04, QED 0.47
Compound (SMILES): COc1ccc(-c2cnco2)cc1
InChIKey: WWTDBJIWQKDBSY-UHFFFAOYSA-N
Target: D-aspartate oxidase 3 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: O01739
Assay: Inhibition of Caenorhabditis elegans DDO3 incubated for 10 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 2.35, HBA 3, HBD 0, PSA 35.26, QED 0.7
Compound (SMILES): Oc1ccc(-c2cnco2)cc1
InChIKey: DKJOJWMIGCSJKJ-UHFFFAOYSA-N
Target: D-aspartate oxidase 3 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: O01739
Assay: Inhibition of Caenorhabditis elegans DDO3 incubated for 10 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 2.05, HBA 3, HBD 1, PSA 46.26, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NCC#N)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: MXZCYVQMFRKLKM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant Cathepsin K using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.33, ALogP 3.53, HBA 5, HBD 2, PSA 108.29, QED 0.46
Compound (SMILES): CN(C)CCOc1ccc(C(=O)NCC(=O)NCC#N)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: LUHJTZQBKQQNIT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.43, ALogP 3.46, HBA 6, HBD 2, PSA 111.53, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCc2ccnc(C#N)n2)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: WCQQOAFZCDVMEP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using fluorogenic peptide substrate
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 483.36, ALogP 4.75, HBA 6, HBD 1, PSA 104.97, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(C(=O)NCc2ccnc(C#N)n2)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: HNFUPLJEUVTDOT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using fluorogenic peptide substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 540.45, ALogP 4.69, HBA 7, HBD 1, PSA 108.21, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NC/C=C/S(C)(=O)=O)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: SSLOWHLLWHTKDK-WEVVVXLNSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.45, ALogP 3.57, HBA 6, HBD 2, PSA 118.64, QED 0.44
Compound (SMILES): CC(C)(C)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NC/C=C/S(C)(=O)=O
InChIKey: CJPQKDCNIAERJN-SUQGKYDKSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.43, ALogP 1.86, HBA 5, HBD 3, PSA 121.44, QED 0.49
Compound (SMILES): CCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NC/C=C/S(C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIKey: IZDGDSURTWKPSK-HKBUGEINSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.49, ALogP 1.97, HBA 6, HBD 4, PSA 133.47, QED 0.34
Compound (SMILES): CC[C@H](C(=O)N[C@H]1CCN(CC(=O)NC/C=C/S(C)(=O)=O)C1=O)c1cc(Cl)cc(Cl)c1
InChIKey: SRZWDJLAFGSPHH-ALOLOFKDSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.41, ALogP 1.88, HBA 5, HBD 2, PSA 112.65, QED 0.55
Compound (SMILES): O=C(Nc1cnccc1OC1CCNCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: FTEJBTVRJIRRSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 416.45, ALogP 3.87, HBA 6, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): O=C(Nc1cnccc1OCC1CCOCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: NHIRQUMDHFNSGY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 431.46, ALogP 4.54, HBA 6, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): O=C(Nc1cnccc1O[C@H]1CC[C@H](O)CC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: MQUXRVLSWBLTHR-JOCQHMNTSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 431.46, ALogP 4.42, HBA 6, HBD 2, PSA 84.34, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1
InChIKey: VBVSLBXYPFYZIR-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.51, ALogP 1.62, HBA 6, HBD 1, PSA 112.82, QED 0.79
Compound (SMILES): Cn1c(=O)n(-c2ccc(C3(C#N)CC3)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: MPZUHFMONDTNMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by non-radiometric ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.53, ALogP 5.65, HBA 6, HBD 0, PSA 76.5, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccco2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ONRFGOYAIKHARA-WRLGQHNVSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1032.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCc2cccs2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IOKWOPSEQQGQGW-LZNUSVCISA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1062.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CC2CCCO2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GWIQAFXCHGKXGH-JEXYCROASA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1036.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCC2CCCN2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JWBPGYLWPFBXLZ-CBMOJYEVSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1049.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCN2CCOCC2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LNUSUKTXIPEFHC-SFKWGLIHSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1065.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DTPRPICTOMNBEJ-FRGVEXLJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 992.17, ALogP -3.32, HBA 14, HBD 11, PSA 382.74, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NJVNZTVLLAAHAG-FRGVEXLJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 992.17, ALogP -3.32, HBA 14, HBD 11, PSA 382.74, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCSC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZCJDMPAQQUQBRV-DHTODDSISA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 976.17, ALogP -3.03, HBA 13, HBD 10, PSA 362.51, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: VKUVXTCQRJKPRW-DHTODDSISA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 976.17, ALogP -3.03, HBA 13, HBD 10, PSA 362.51, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SMVMGIUZDRKYJP-FRGVEXLJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 992.17, ALogP -3.58, HBA 14, HBD 12, PSA 393.74, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FKIJQOWAABLREG-FRGVEXLJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 992.17, ALogP -3.58, HBA 14, HBD 12, PSA 393.74, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HIPNAYFBTPFCTB-DHTODDSISA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 976.17, ALogP -3.29, HBA 13, HBD 11, PSA 373.51, QED 0.06
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: JDOLKKGNJDRGTJ-GESINAPRSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 990.19, ALogP -2.17, HBA 13, HBD 11, PSA 373.51, QED 0.06
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: JPLMTCHBWPJLLL-GESINAPRSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 990.19, ALogP -2.17, HBA 13, HBD 11, PSA 373.51, QED 0.06
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: RQQQXQVWMJKXNQ-UNGLXHEOSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 974.2, ALogP -1.87, HBA 12, HBD 10, PSA 353.28, QED 0.06
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: DSODNURHHWNVSF-UNGLXHEOSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 974.2, ALogP -1.87, HBA 12, HBD 10, PSA 353.28, QED 0.06
Compound (SMILES): CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: COMIMQQIDBGQFG-SFKWGLIHSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1004.22
Compound (SMILES): CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: BCZNWIGBGJBZBD-SFKWGLIHSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1004.22
Compound (SMILES): CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: SJGYCSALVFNJQY-FWMOCXAOSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 988.22, ALogP -1.48, HBA 12, HBD 10, PSA 353.28, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SKGHLFOXMFVBHN-OTQBRQNKSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1024.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KPLJKIPJEXXIEN-OTQBRQNKSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1024.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WSEXIWSMIGRXCV-MUXTUQPHSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1008.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccc(C)c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RBCKKMPMZOMCJF-ASIWTYMMSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1038.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccc(C)c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DUCUNDNFCKYUKE-ASIWTYMMSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1038.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccc(C)c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PYJRSYQAUCRCNH-YKEMCRMISA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1022.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PVVHQWISMVJHFK-NIFJBHDKSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1042.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RHAXUNULWVZJGM-NIFJBHDKSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1042.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QFDAUZOSXCUKEG-OTQBRQNKSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1026.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZGWZXMWDAVXNMT-ASIWTYMMSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1038.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BWNAYWOWQSTEQG-ASIWTYMMSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1038.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CDKBANBBMSNGHU-YKEMCRMISA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1022.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccs2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BIIQLMRFKLOOEA-LZNUSVCISA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1030.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccs2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GWVWQDNOLXCQAG-LZNUSVCISA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1030.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccs2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ODZVPODXYBIPRY-SFKWGLIHSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1014.24
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC(F)(F)CCCOCc1ccc(-c2ccccc2)cc1
InChIKey: BMDCVDRGQXCITF-KAOXLYBCSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 451.51, ALogP 2.04, HBA 6, HBD 4, PSA 93.39, QED 0.41
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC(F)(F)COCc1ccc(-c2ccccc2)cc1
InChIKey: MGIKPOPLRLHKKL-KAOXLYBCSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 451.51, ALogP 2.04, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): C[C@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccc(-c2ccccc2)cc1
InChIKey: DKPSDLOOZAIQNL-YHZCLNAOSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09848
Assay: Inhibition of intestinal lactase (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.56, ALogP 2.36, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): C[C@@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccc(-c2ccccc2)cc1
InChIKey: DKPSDLOOZAIQNL-GOZZSVHWSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.56, ALogP 2.36, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1F
InChIKey: DWCDYYDNUCIAGD-UEQSERJNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(F)c1
InChIKey: IRIRASPSMMWZOM-UEQSERJNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1C(F)(F)F
InChIKey: DWHQKLOFYPHDRY-UEQSERJNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39