lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Br
InChIKey: XFVTZTQCGZVSDX-PMACEKPBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 600.44, ALogP 5.36, HBA 5, HBD 3, PSA 117.2, QED 0.3
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1OC
InChIKey: UIGJZBBMXXMIRM-SFTDATJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 551.57, ALogP 4.61, HBA 6, HBD 3, PSA 126.43, QED 0.34
Compound (SMILES): COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C(F)(F)F
InChIKey: NLJJQBFMCWFYIW-PMACEKPBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 589.54, ALogP 5.62, HBA 5, HBD 3, PSA 117.2, QED 0.28
Compound (SMILES): COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C(C)C
InChIKey: MSLKEFBOXBUEPF-GOTSBHOMSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 563.63, ALogP 5.72, HBA 5, HBD 3, PSA 117.2, QED 0.29
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1C
InChIKey: FHRCPGGLVYYPQM-GOTSBHOMSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 519.57, ALogP 5.21, HBA 4, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): Cc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl
InChIKey: GMINLGKKNUFSSX-SFTDATJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.99, ALogP 5.55, HBA 4, HBD 3, PSA 107.97, QED 0.35
Compound (SMILES): Cc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Br
InChIKey: QQBPXAXSFYBAFJ-SFTDATJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 584.44, ALogP 5.66, HBA 4, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): CCc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
InChIKey: XWUZBYZNZYQJKF-ZEQRLZLVSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 533.6, ALogP 5.46, HBA 4, HBD 3, PSA 107.97, QED 0.34
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1C(C)C
InChIKey: LHLHKPCPTPRBAT-ZEQRLZLVSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 547.63, ALogP 6.02, HBA 4, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1C(F)(F)F
InChIKey: GWZJIEHVGSRWQJ-SFTDATJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 573.54, ALogP 5.92, HBA 4, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: WIBDJDYXWICGSX-SFTDATJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 539.99, ALogP 5.55, HBA 4, HBD 3, PSA 107.97, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: REDKKVINILPCFB-OALUTQOASA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 560.41, ALogP 5.9, HBA 4, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl)Nc1ccccc1Br
InChIKey: IFGXOTDKEWTBFF-OALUTQOASA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 604.86, ALogP 6.01, HBA 4, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Br
InChIKey: NVSWYFNJDUCDCI-SFTDATJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 584.44, ALogP 5.66, HBA 4, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Br
InChIKey: DJDNQYHILBKCSK-OALUTQOASA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 604.86, ALogP 6.01, HBA 4, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1Br)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Br
InChIKey: QEPXZBPJIPFLAZ-OALUTQOASA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 649.31, ALogP 6.11, HBA 4, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc(Br)c1O
InChIKey: XVZSXNULHSIRCQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant 20-alpha HSD expressed in Escherichia coli JM109
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 293.12, ALogP 3.52, HBA 2, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): O=C(O)c1cccc(-c2ccccc2)c1O
InChIKey: ZJWUEJOPKFYFQD-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Inverse agonist at human Gal4-HNFalpha-LBD expressed in HEK293T cells transfected with pFR-Luc/pRLSV40 assessed as relative luminescence measured after 14 to 16 hrs by hybrid reporter gene assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 214.22, ALogP 2.76, HBA 2, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): O=C(O)c1cc(Cc2ccccc2)ccc1O
InChIKey: AFIMKCDXMUVHON-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Inverse agonist at human Gal4-HNFalpha-LBD expressed in HEK293T cells transfected with pFR-Luc/pRLSV40 assessed as relative luminescence measured after 14 to 16 hrs by hybrid reporter gene assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 228.25, ALogP 2.68, HBA 2, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc(Cc2ccccc2)c1O
InChIKey: LLLGIZDJXDHKED-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 304.35, ALogP 4.35, HBA 2, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): O=C(O)c1cc(Cc2ccccc2)cc(-c2ccccc2)c1O
InChIKey: FVGVNKPLZTZSQE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 304.35, ALogP 4.35, HBA 2, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc(-c2ccccc2)c1O
InChIKey: SPFBHFOIBCICCP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 290.32, ALogP 4.42, HBA 2, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): O=C(O)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1O
InChIKey: VRBHDMYZQYOBST-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 318.37, ALogP 4.27, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOC[C@H]2C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIKey: ITXAAOWFOURIHK-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 522.6, ALogP 3.12, HBA 5, HBD 3, PSA 128.28, QED 0.51
Compound (SMILES): O=C(O)c1ccc2ccccc2c1O
InChIKey: SJJCQDRGABAVBB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by NMR analysis in presence of NADH
Measurement: Kd = 640000 nM (pChEMBL 3.190000057220459)
Descriptors: MW 188.18, ALogP 2.24, HBA 2, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C(O)c1cc(Cc2cc(C(=O)O)c(O)c(-c3ccccc3)c2)cc(-c2ccccc2)c1O
InChIKey: NPOVMAFHVDLXQA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 catalytic domain
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 440.45, ALogP 5.42, HBA 4, HBD 4, PSA 115.06, QED 0.32
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc(Cc2cc(-c3ccccc3)cc(C(=O)O)c2O)c1O
InChIKey: ZCZDHOVPHSWTLO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 440.45, ALogP 5.42, HBA 4, HBD 4, PSA 115.06, QED 0.32
Compound (SMILES): O=C(O)c1cc(-c2ccco2)cc(Cc2cc(-c3ccco3)cc(C(=O)O)c2O)c1O
InChIKey: QHCVQUSWKQWIGR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 420.37, ALogP 4.61, HBA 6, HBD 4, PSA 141.34, QED 0.35
Compound (SMILES): O=C(O)c1cc(-c2cccs2)cc(Cc2cc(-c3cccs3)cc(C(=O)O)c2O)c1O
InChIKey: RFMYHRLVESIEEP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 452.51, ALogP 5.54, HBA 6, HBD 4, PSA 115.06, QED 0.31
Compound (SMILES): O=c1cc(/C=C/c2ccc(O)c(O)c2)oc2cccc(O)c12
InChIKey: KCCRWJFXCONUFA-GQCTYLIASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen microplate reader analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 296.28, ALogP 3.08, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1cc(/C=C/c2ccccc2)oc2ccccc12
InChIKey: LSTAHPMLLDYWKN-ZHACJKMWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.28, ALogP 3.96, HBA 2, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): O=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: SUQKPOGAPWZPRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 443.59, ALogP 5.89, HBA 4, HBD 0, PSA 38.77, QED 0.29
Compound (SMILES): O=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: XOLJQOANRCUANC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 478.03, ALogP 6.55, HBA 4, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): O=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: MVIZKYMCKNLHOB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 461.58, ALogP 6.03, HBA 4, HBD 0, PSA 38.77, QED 0.27
Compound (SMILES): O=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: QWCNWPIATXKXKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 488.58, ALogP 5.8, HBA 6, HBD 0, PSA 81.91, QED 0.15
Compound (SMILES): CC(C)(C)c1ccc(C(=O)OCCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: OZFZSZURBQGDFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 499.7, ALogP 7.19, HBA 4, HBD 0, PSA 38.77, QED 0.22
Compound (SMILES): CC(C)c1ccc(C(=O)OCCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QUOAJLYKYXSDOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 485.67, ALogP 7.02, HBA 4, HBD 0, PSA 38.77, QED 0.22
Compound (SMILES): O=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: POYPPSSYHBKLEI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 478.03, ALogP 6.55, HBA 4, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): O=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1
InChIKey: DYTKBQNLTOIBHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 461.58, ALogP 6.03, HBA 4, HBD 0, PSA 38.77, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIKey: GAGXMDYTZIENSW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 493.05, ALogP 6.94, HBA 4, HBD 1, PSA 50.8, QED 0.31
Compound (SMILES): O=C(Nc1ccc(F)cc1)OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIKey: WLJQCKZUHRFXBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 476.59, ALogP 6.43, HBA 4, HBD 1, PSA 50.8, QED 0.34
Compound (SMILES): O=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1ccccc1
InChIKey: PIHTVJYRMYAPDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.49, ALogP 4.3, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): O=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: ZUARKRNDJKGEIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.93, ALogP 4.96, HBA 4, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): O=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: WNLQOEBYDOWFBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.48, ALogP 4.44, HBA 4, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): O=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: CBYWQHUSTLWEBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 4.21, HBA 6, HBD 0, PSA 81.91, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(C(=O)OCCCCN2CCC(OCc3ccccc3)CC2)cc1
InChIKey: GFIJRXDCBUNMRS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 12220 nM (pChEMBL 4.909999847412109)
Descriptors: MW 423.6, ALogP 5.6, HBA 4, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): CC(C)c1ccc(C(=O)OCCCCN2CCC(OCc3ccccc3)CC2)cc1
InChIKey: CHWHEVBNJSELJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 14780 nM (pChEMBL 4.829999923706055)
Descriptors: MW 409.57, ALogP 5.43, HBA 4, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): O=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: NDGPQNPYSUGIAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.93, ALogP 4.96, HBA 4, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): O=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1cccc(F)c1
InChIKey: YJPYLKLJKPTNBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.48, ALogP 4.44, HBA 4, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCCCCN1CCC(OCc2ccccc2)CC1
InChIKey: BTLPMPJMTSKASK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.95, ALogP 5.35, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): O=C(Nc1ccc(F)cc1)OCCCCN1CCC(OCc2ccccc2)CC1
InChIKey: MVZFGRRKRJNJDO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.49, ALogP 4.84, HBA 4, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): CSC(=S)NCCc1c[nH]c2ccccc12
InChIKey: YGCLBCUJWRJRPH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory activity against human IDO
Measurement: Ki = 82540 nM (pChEMBL 4.079999923706055)
Descriptors: MW 250.39, ALogP 2.95, HBA 2, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): Cc1ccccc1OCC(O)CO
InChIKey: JWDYCNIAQWPBHD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 182.22, ALogP 0.73, HBA 3, HBD 2, PSA 49.69, QED 0.72
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): CCCCNS(=O)(=O)NCCCC
InChIKey: FLJVRWOWKXUFRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 208.33, ALogP 1.01, HBA 2, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): O=S(=O)(NC1CCCCC1)NC1CCCCC1
InChIKey: TWRLCLQBOADOST-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9940 nM (pChEMBL 5)
Descriptors: MW 260.4, ALogP 2.08, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=S(=O)(NC1CC1)NC1CC1
InChIKey: ZOQDOPYXZSNICA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 176.24, ALogP -0.26, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=S(=O)(NCc1ccccc1)NCc1ccccc1
InChIKey: PURCZXCDZQICPW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.36, ALogP 1.81, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=S(=O)(N1CCOCC1)N1CCOCC1
InChIKey: SOBXUYMZUBUAOG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 236.29, ALogP -1.1, HBA 4, HBD 0, PSA 59.08, QED 0.61
Compound (SMILES): CCCN(CCC)S(=O)(=O)N(CCC)CCC
InChIKey: UEWRPMJKTDIMSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 264.43, ALogP 2.48, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CCCNS(=O)(=O)NCCC
InChIKey: WZSYGQBBMAMMTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 180.27, ALogP 0.23, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)NS(=O)(=O)NCc1ccccc1
InChIKey: LQYHTXUYYNNFPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 286.35, ALogP 1.55, HBA 4, HBD 2, PSA 84.5, QED 0.88
Compound (SMILES): CCCN(CCC)S(=O)(=O)NC(=O)OC(C)(C)C
InChIKey: LWDIHELSNDCLEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 280.39, ALogP 1.88, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CCCN(CCC)S(N)(=O)=O
InChIKey: BIKQUQHYRKDRDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 180.27, ALogP 0.31, HBA 2, HBD 1, PSA 63.4, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: LOMAEJPLJSUBML-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 405.59, ALogP 3.52, HBA 3, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NC(C)(C)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: CSHXFHRIJXGCPS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 433.64, ALogP 4.26, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NC2(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1
InChIKey: YYLVMGHNCVDXMB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 431.63, ALogP 4.01, HBA 3, HBD 3, PSA 70.23, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: DUHBVFMCIJLUJX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 423.58, ALogP 3.66, HBA 3, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): CC(NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DEJBDWNJCXYNAW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 437.61, ALogP 4.22, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): C[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DEJBDWNJCXYNAW-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 437.61, ALogP 4.22, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): C[C@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DEJBDWNJCXYNAW-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 437.61, ALogP 4.22, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): CCC(NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OLRNQJGCPCSVOA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.63, ALogP 4.61, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): CC(C)C(NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XXUIMTBEAXONLM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 465.66, ALogP 4.86, HBA 3, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NC(Cc2ccccc2)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: QZHYGUFQKPLWOR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 513.7, ALogP 5.44, HBA 3, HBD 3, PSA 70.23, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NC(c2ccccc2)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: YRXUZPVHEODWGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 499.68, ALogP 5.25, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NC(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: OEGSVMKQKOMMCK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 451.63, ALogP 4.39, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: QGFPXWPVMTWSAE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.62, ALogP 3.53, HBA 4, HBD 3, PSA 79.46, QED 0.58
Compound (SMILES): COc1cc(C(C)NC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: SEOINLCVVSFYDO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 449.64, ALogP 4.09, HBA 4, HBD 3, PSA 79.46, QED 0.55
Compound (SMILES): COc1cc(C(C)(C)NC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: PTLGVGAYBQPZMG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 463.67, ALogP 4.26, HBA 4, HBD 3, PSA 79.46, QED 0.53
Compound (SMILES): COc1cc(C2(NC(=S)NCc3ccc(C(C)(C)C)cc3)CC2)ccc1NS(C)(=O)=O
InChIKey: DNPKVROEPMZSJT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 461.65, ALogP 4.02, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): C=C(C)C#Cc1c(OC)cc(OC)c(OC)c1C
InChIKey: CPPLWBNAWKMJON-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 246.31, ALogP 2.95, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COc1cc(C)c(OC)c2c1OCO2
InChIKey: RJXJHEYXZURDJH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 196.2, ALogP 1.74, HBA 4, HBD 0, PSA 36.92, QED 0.72
Compound (SMILES): COc1c(C)c(-c2c(C)c(OC)c3c(c2OC)OCO3)c(OC)c2c1OCO2
InChIKey: HNKLCRIFLSAYAM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 390.39, ALogP 3.46, HBA 8, HBD 0, PSA 73.84, QED 0.77
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](C)C(C)(C)C1CC3)C(C)C
InChIKey: KBHVSNYZPRMDBJ-PCBLTFNCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.78, ALogP 10, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): N=C(N)NCCCCCCCN
InChIKey: YAOAMZOGXBMLFQ-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 172.28, ALogP 0.38, HBA 2, HBD 4, PSA 87.92, QED 0.25
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIKey: SLVOKEOPLJCHCQ-OUKQBFOZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.61, ALogP 6.23, HBA 4, HBD 0, PSA 58.59, QED 0.09
Compound (SMILES): COc1ccc(C2=Cc3ccccc3CC2)c(OC)c1OC
InChIKey: WOSGVZBVAWUJJN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by measuring PGE2
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 296.37, ALogP 4.2, HBA 3, HBD 0, PSA 27.69, QED 0.85
Compound (SMILES): COc1ccc(C2=Cc3ccccc3CC2)cc1OC
InChIKey: CUFZHHHXCYGADT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by measuring PGE2
Measurement: IC50 = 61100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 266.34, ALogP 4.19, HBA 2, HBD 0, PSA 18.46, QED 0.83
Compound (SMILES): C1=C(c2ccc3c(c2)OCO3)CCc2ccccc21
InChIKey: VFESJEICEJEIDF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by measuring PGE2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.3, ALogP 3.9, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CCC(c1ccc(OC)c(OC)c1)=C2
InChIKey: NUTMENHCDQQVFK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by measuring PGE2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 296.37, ALogP 4.2, HBA 3, HBD 0, PSA 27.69, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CCC(c1ccc(OC)c(OC)c1OC)=C2
InChIKey: KNCXAHRBEFCGRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by measuring PGE2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 326.39, ALogP 4.21, HBA 4, HBD 0, PSA 36.92, QED 0.82
Compound (SMILES): C1=C(c2ccc3c(c2)OCO3)Cc2ccccc21
InChIKey: JPKHJTXWUUOHEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by measuring PGE2
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 236.27, ALogP 3.51, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): COc1ccccc1C1=Cc2ccccc2C1
InChIKey: APOFCYAJMPJCJI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by measuring PGE2
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 222.29, ALogP 3.79, HBA 1, HBD 0, PSA 9.23, QED 0.75
Compound (SMILES): COc1ccc(C2=Cc3ccccc3C2)c(OC)c1OC
InChIKey: ULQHBVJHLIJHLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by measuring PGE2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 282.34, ALogP 3.81, HBA 3, HBD 0, PSA 27.69, QED 0.85
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): COc1ccccc1Sc1c[nH]c2ccc(Cl)cc12
InChIKey: NXQIMTZXWCIRNI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 incubated for 60 mins in presence of L-tryptophan by HPLC analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 289.79, ALogP 4.98, HBA 2, HBD 1, PSA 25.02, QED 0.74
Compound (SMILES): Cc1cc(C)cc(Sc2c[nH]c3ccc(Cl)cc23)c1
InChIKey: BNAAVMXZKHHBQX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 incubated for 60 mins in presence of L-tryptophan by HPLC analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.82, ALogP 5.59, HBA 1, HBD 1, PSA 15.79, QED 0.65
Compound (SMILES): COc1cc(Sc2c[nH]c3ccc(Cl)cc23)cc(OC)c1OC
InChIKey: ZGZCMPHNNGPUKN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 incubated for 60 mins in presence of L-tryptophan by HPLC analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.84, ALogP 5, HBA 4, HBD 1, PSA 43.48, QED 0.7
Compound (SMILES): CSc1ccc(C[C@H](C)N)cc1
InChIKey: OLEWMKVPSUCNLG-QMMMGPOBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAOA
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 181.3, ALogP 2.3, HBA 2, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CCSc1ccc(C[C@H](C)N)cc1
InChIKey: WOBAXWXQKSIHCH-VIFPVBQESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAOA
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 195.33, ALogP 2.69, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CCCSc1ccc(C[C@H](C)N)cc1
InChIKey: HIOIYGZUYPHUTC-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAOA
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 209.36, ALogP 3.08, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CCCCSc1ccc(C[C@H](C)N)cc1
InChIKey: RRHFSAVFMIWFCE-NSHDSACASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAOA
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 223.38, ALogP 3.47, HBA 2, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): Cn1c2nc(=O)[nH]c(=O)c-2cc2ccccc21
InChIKey: VPPVXLHZEZARQZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 227.22, ALogP 0.73, HBA 4, HBD 1, PSA 67.75, QED 0.58
Compound (SMILES): C[C@H]1C=C2N3CC[C@@H](O)C24[C@H](CC(=O)[C@H]4C[C@H](O)C3)C1
InChIKey: MMQTXYOQHYQNGU-WGYQWICLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman method
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.36, ALogP 0.93, HBA 4, HBD 2, PSA 60.77, QED 0.69
Compound (SMILES): CC1=C[C@H]2[C@H](O)C(=O)[C@H]3CCCN4CCC[C@H]2[C@]34C1
InChIKey: ZAPIKGUBFZHNMQ-AQDIXCGQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman method
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 261.36, ALogP 1.76, HBA 3, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): C[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-DIFFPNOSSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-GTNSWQLSSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): C[C@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-PIGZYNQJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): O=Cc1cc(Br)cc(Br)c1O
InChIKey: JHZOXYGFQMROFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 279.92, ALogP 2.73, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): C[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-APPDUMDISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-XIKOKIGWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): COc1ccc(C[C@H](C)NC[C@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-SGTLLEGYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-KZULUSFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc(OC)c1OC
InChIKey: QASRNVZBHIVOPA-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 388.42, ALogP 4.08, HBA 6, HBD 1, PSA 86.73, QED 0.72
Compound (SMILES): COc1ccc(C[C@H](C)NC[C@@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-KPZWWZAWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): C[C@H](Cc1ccccc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: GGCAKMLDJKMBIK-PXAZEXFGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): C[C@@H](Cc1ccccc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: GGCAKMLDJKMBIK-SJCJKPOMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 31300 nM (pChEMBL 4.5)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): C[C@H](Cc1ccccc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: GGCAKMLDJKMBIK-SJKOYZFVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): C[C@@H](Cc1ccccc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: GGCAKMLDJKMBIK-YVEFUNNKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 31400 nM (pChEMBL 4.5)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66