lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N@+]1(CCOc2ccccc2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: IHHSWQGTMZCYJY-PLBAHABXSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 451.63, ALogP 6.35, HBA 2, HBD 0, PSA 33.02, QED 0.37
Compound (SMILES): C[N@+]1(CCCOCc2ccccc2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: QUBBYGYZWPXUFL-BAYXQSOBSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 479.69, ALogP 6.88, HBA 2, HBD 0, PSA 33.02, QED 0.23
Compound (SMILES): CCCCCCCC[N@+]1(C)C2CCC1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: NKNXKMRFPHQTBE-NDNKGBFRSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 443.7, ALogP 7.63, HBA 1, HBD 0, PSA 23.79, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](/C=C/c3ccoc3)C[C@]21C
InChIKey: VALYNDJYCKKKGR-IKBVEHCSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 458.51, ALogP 3.34, HBA 8, HBD 0, PSA 109.11, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](/C=C\c3ccoc3)C[C@]21C
InChIKey: VALYNDJYCKKKGR-JCUACHPISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as [35S]GTP-gamma-S binding after 3 hrs by liquid scintillation counting
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 458.51, ALogP 3.34, HBA 8, HBD 0, PSA 109.11, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccccc3)C[C@]21C
InChIKey: UAZABUMKRADYLE-CGPRNCPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Partial agonist activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as [35S]GTP-gamma-S binding after 3 hrs by liquid scintillation counting
Measurement: EC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 470.52, ALogP 2.92, HBA 8, HBD 0, PSA 113.04, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccccc3OC)C[C@]21C
InChIKey: IHVAVLZXZYUVRZ-ZTIGQDPPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 500.54, ALogP 2.93, HBA 9, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(OC)c3)C[C@]21C
InChIKey: LFUYJDRJCASCHL-ASOMPUMUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 500.54, ALogP 2.93, HBA 9, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccc(OC)cc3)C[C@]21C
InChIKey: BIVHAVCFUVVKMG-ASOMPUMUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.54, ALogP 2.93, HBA 9, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2nc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: MPABLKPXPNNSMP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 573.63, ALogP 6.74, HBA 7, HBD 0, PSA 76.06, QED 0.15
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCNC(=O)c1cc2ccccc2[nH]1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: VZYYTSPGURHZIW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 522.58, ALogP 4.77, HBA 5, HBD 2, PSA 85.69, QED 0.24
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCNC(=O)c1cc2ccccc2o1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: PHLZAOYNXIIQNC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 523.57, ALogP 5.03, HBA 6, HBD 1, PSA 83.04, QED 0.24
Compound (SMILES): c1ccc2sc(-c3ccc(OCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIKey: BJQCJAULYUZFRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 465.62, ALogP 7.27, HBA 5, HBD 1, PSA 47.04, QED 0.26
Compound (SMILES): c1ccc2sc(-c3ccc(OCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIKey: YXWVBFKCXKOMOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 479.65, ALogP 7.66, HBA 5, HBD 1, PSA 47.04, QED 0.23
Compound (SMILES): c1ccc2sc(-c3ccc(OCCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIKey: XLZHVECYNBOUAN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 493.68, ALogP 8.05, HBA 5, HBD 1, PSA 47.04, QED 0.21
Compound (SMILES): c1ccc2sc(-c3ccc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIKey: JWYPYYYWTOWHTP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 507.7, ALogP 8.44, HBA 5, HBD 1, PSA 47.04, QED 0.19
Compound (SMILES): c1ccc2oc(-c3ccc(OCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIKey: NKOMTERCWGMQCG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 449.55, ALogP 6.8, HBA 5, HBD 1, PSA 60.18, QED 0.28
Compound (SMILES): c1ccc2oc(-c3ccc(OCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIKey: YHCYQLHQCIGVDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 463.58, ALogP 7.19, HBA 5, HBD 1, PSA 60.18, QED 0.25
Compound (SMILES): c1ccc2oc(-c3ccc(OCCCNc4c5c(nc6ccccc46)CCCC5)cc3)cc2c1
InChIKey: JAXROAFWCPTPKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 448.57, ALogP 7.41, HBA 4, HBD 1, PSA 47.29, QED 0.26
Compound (SMILES): c1ccc2oc(-c3ccc(OCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)cc2c1
InChIKey: RHYMVIZTSVCCBT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.59, ALogP 7.8, HBA 4, HBD 1, PSA 47.29, QED 0.24
Compound (SMILES): CC1=N/C(=C/c2ccco2)C(=O)N1Cc1ccncc1
InChIKey: PTSDXWSIOZNDPF-NTEUORMPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase after 1 hr by colorimetry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.29, ALogP 2.48, HBA 4, HBD 0, PSA 58.7, QED 0.8
Compound (SMILES): O=C1/C(=C\c2ccc(Cl)cc2Cl)N=C(c2ccccc2)N1Cc1ccncc1
InChIKey: WPOVVFJNBNMDPC-UDWIEESQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase after 1 hr by colorimetry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 408.29, ALogP 5.22, HBA 3, HBD 0, PSA 45.56, QED 0.56
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)O)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: DJFNYPSOLRNWIN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 1828 nM (pChEMBL 5.739999771118164)
Descriptors: MW 452.54, ALogP 3.17, HBA 10, HBD 2, PSA 113.47, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)O)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: VDBPPXVERWJWQR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 466.57, ALogP 3.42, HBA 10, HBD 2, PSA 113.47, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cnn(CC(N)=O)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: FNJZLMRGBUFJDP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 1567 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.56, ALogP 2.57, HBA 10, HBD 2, PSA 119.26, QED 0.44
Compound (SMILES): CNC(=O)Cn1cc(-c2cnc3c(Nc4cc(CN5CCCCC5)ns4)nc(C)cn23)cn1
InChIKey: CBIJGKQGIMKYFS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 465.59, ALogP 2.83, HBA 10, HBD 2, PSA 105.27, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCCC(C)C)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: IPYDECLHITWSQH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 1803 nM (pChEMBL 5.739999771118164)
Descriptors: MW 521.7, ALogP 4.25, HBA 10, HBD 2, PSA 105.27, QED 0.32
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)N(C)C)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: HWDIFDRAZONKOD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 479.61, ALogP 3.18, HBA 10, HBD 1, PSA 96.48, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCCN(C)C)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: FDWWNNRPPYASDR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 536.71, ALogP 3.01, HBA 11, HBD 2, PSA 108.51, QED 0.32
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)N4CCOCC4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: OTARCJGWWAIHGA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 521.65, ALogP 2.95, HBA 11, HBD 1, PSA 105.71, QED 0.4
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4ccccc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: DUDRYIOTGNVUFB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 555.71, ALogP 4.65, HBA 10, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccccc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: JJOKOLOYQZIVJV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 541.69, ALogP 4.97, HBA 10, HBD 2, PSA 105.27, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)N(C)Cc4ccccc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: WRJCEXIIPCBBHI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 1627 nM (pChEMBL 5.789999961853027)
Descriptors: MW 569.74, ALogP 4.99, HBA 10, HBD 1, PSA 96.48, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(Cc4nc5ccccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: VSDJQVBNLIHGKB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 538.69, ALogP 5.26, HBA 10, HBD 2, PSA 104.85, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(Cc4nc(-c5ccccc5)no4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: KBEMBPBFYDFWAD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 552.67, ALogP 5.19, HBA 12, HBD 1, PSA 115.09, QED 0.27
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: XNIBFTUSSFOOAH-CSKARUKUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 565.01, ALogP 5.61, HBA 7, HBD 1, PSA 103.82, QED 0.23
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCO)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: WUCINNOIUOLQAD-SOFGYWHQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 536.96, ALogP 4.57, HBA 7, HBD 2, PSA 114.82, QED 0.3
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCC(C)=O)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: SGWICCCFSCROMT-VQHVLOKHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 562.99, ALogP 5.55, HBA 7, HBD 1, PSA 111.66, QED 0.25
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCCS(C)(=O)=O)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: HFCNMKCFAGFADR-CSKARUKUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 613.08, ALogP 5.01, HBA 8, HBD 1, PSA 128.73, QED 0.23
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCCC#N)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: PGWHGOMQBZIZNX-CSKARUKUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 559.99, ALogP 5.88, HBA 7, HBD 1, PSA 118.38, QED 0.24
Compound (SMILES): CCCCCNC(=O)CCc1ccc(OC(C)C)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: LUVQMRDDHSDTBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 472.94, ALogP 6.57, HBA 4, HBD 1, PSA 60.45, QED 0.38
Compound (SMILES): CCCCCS(=O)(=O)NCCCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: QGJFPMMFBDQXLH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 539.02, ALogP 5.61, HBA 6, HBD 1, PSA 86.75, QED 0.3
Compound (SMILES): CCCCOC(=O)NCCCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: KIGHNTNKIXEASO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 504.93, ALogP 6.03, HBA 6, HBD 1, PSA 78.91, QED 0.34
Compound (SMILES): CCCCNC(=O)OCCCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: QFGKTTDRHQPQBU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 504.93, ALogP 6.03, HBA 6, HBD 1, PSA 78.91, QED 0.34
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)OCCCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: BTRCLXPPTYOVBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 583.03, ALogP 5.75, HBA 8, HBD 1, PSA 113.05, QED 0.26
Compound (SMILES): CCCCCNS(=O)(=O)NC(=O)CCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: RTJAODPUBZWLQJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 568.01, ALogP 4.64, HBA 7, HBD 2, PSA 115.85, QED 0.3
Compound (SMILES): CCN(CC)CCOC(=O)[C@@H](Cc1cccc2ccccc12)C[C@@H]1CCCO1.O=C(O)C(=O)O
InChIKey: SSAJNPNVUYMUCI-VROPFNGYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells by liquid scintillation spectrophotometry
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.53, ALogP 4.45, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CCN(CC)CCOC(=O)[C@H](Cc1cccc2ccccc12)C[C@@H]1CCCO1.O=C(O)C(=O)O
InChIKey: SSAJNPNVUYMUCI-NSLUPJTDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells by liquid scintillation spectrophotometry
Measurement: Ki = 972.15 nM (pChEMBL 6.010000228881836)
Descriptors: MW 383.53, ALogP 4.45, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CCN(CC)CCOC(=O)[C@H](Cc1cccc2ccccc12)C[C@H]1CCCO1.O=C(O)C(=O)O
InChIKey: SSAJNPNVUYMUCI-HLUKFBSCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells by liquid scintillation spectrophotometry
Measurement: Ki = 2073.5 nM (pChEMBL 5.679999828338623)
Descriptors: MW 383.53, ALogP 4.45, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CCN(CC)CCOC(=O)[C@@H](Cc1cccc2ccccc12)C[C@H]1CCCO1.O=C(O)C(=O)O
InChIKey: SSAJNPNVUYMUCI-UMIAIAFLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells by liquid scintillation spectrophotometry
Measurement: Ki = 150.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.53, ALogP 4.45, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): O=C1CCNC(NC(=O)Nc2cccc(Br)c2)=N1
InChIKey: RXNIGFGPEBOLII-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO-K1 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 311.14, ALogP 1.45, HBA 3, HBD 3, PSA 82.59, QED 0.73
Compound (SMILES): O=C1CCNC(NC(=O)Nc2cccc(F)c2)=N1
InChIKey: FQUKFUPGHFFFDR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO-K1 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 250.23, ALogP 0.82, HBA 3, HBD 3, PSA 82.59, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)NC2=NC(=O)CCN2)c1
InChIKey: JDVQIBTYUSQQTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO-K1 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 246.27, ALogP 0.99, HBA 3, HBD 3, PSA 82.59, QED 0.69
Compound (SMILES): O=C1CCNC(NC(=O)Nc2cccc(C(F)(F)F)c2)=N1
InChIKey: HHWCFIJUESFSTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO-K1 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 300.24, ALogP 1.7, HBA 3, HBD 3, PSA 82.59, QED 0.74
Compound (SMILES): N#Cc1cccc(NC(=O)NC2=NC(=O)CCN2)c1
InChIKey: SKYLPCRARVLFIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO-K1 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.25, ALogP 0.56, HBA 4, HBD 3, PSA 106.38, QED 0.68
Compound (SMILES): CN1CCC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: UYHZMAIUTCWLGR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO-K1 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 280.71, ALogP 1.68, HBA 3, HBD 2, PSA 73.8, QED 0.82
Compound (SMILES): CN1CCC(=O)N=C1NC(=O)Nc1cccc(Br)c1
InChIKey: YJFLJYMIJYCUFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO-K1 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 325.17, ALogP 1.79, HBA 3, HBD 2, PSA 73.8, QED 0.83
Compound (SMILES): CN1CCC(=O)N=C1NC(=O)Nc1cccc(F)c1
InChIKey: SQFXBMYLXGOZEU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO-K1 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 264.26, ALogP 1.17, HBA 3, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)NC2=NC(=O)CCN2C)c1
InChIKey: WORQQKQUALDMPV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO-K1 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 260.3, ALogP 1.33, HBA 3, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): CN1CCC(=O)N=C1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: LMNBLDLDGTYNGM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO-K1 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.27, ALogP 2.04, HBA 3, HBD 2, PSA 73.8, QED 0.83
Compound (SMILES): CN1CCC(=O)N=C1NC(=O)Nc1cccc(C#N)c1
InChIKey: JHXROAXMRGZRNX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO-K1 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 271.28, ALogP 0.9, HBA 4, HBD 2, PSA 97.59, QED 0.79
Compound (SMILES): CCN1CCC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: GXXQBFVRKDOADD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO-K1 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 294.74, ALogP 2.07, HBA 3, HBD 2, PSA 73.8, QED 0.88
Compound (SMILES): CN1CCC(=O)N=C1NC(=S)Nc1cccc(Cl)c1
InChIKey: YXIYNYHJKIHTJY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO-K1 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 296.78, ALogP 1.84, HBA 3, HBD 2, PSA 56.73, QED 0.77
Compound (SMILES): Cn1ccc(=O)nc1NC(=O)Nc1cccc(Cl)c1
InChIKey: QYAHTCVLUWYSHM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO-K1 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 278.7, ALogP 2.08, HBA 4, HBD 2, PSA 76.02, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)c2cc(N)ccc2N2CCCCC2)n1
InChIKey: MGUQZWLFTQGNGX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium accumulation after 1 hr by fluorescence assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 310.4, ALogP 3.21, HBA 4, HBD 2, PSA 71.25, QED 0.85
Compound (SMILES): COc1ccc(-c2cccc(C)c2)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: JHUHMBGGSAAWLE-RCPFAERMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 267.37, ALogP 3.73, HBA 2, HBD 1, PSA 35.25, QED 0.92
Compound (SMILES): COc1ccc(-c2ccccc2F)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: CVUXUQJBIWNNNF-OJMBIDBESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 271.33, ALogP 3.56, HBA 2, HBD 1, PSA 35.25, QED 0.92
Compound (SMILES): COc1ccc(-c2cccc(F)c2)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: USVMPKICZULFNX-PBCQUBLHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 271.33, ALogP 3.56, HBA 2, HBD 1, PSA 35.25, QED 0.92
Compound (SMILES): COc1ccc(-c2ccc(F)cc2)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: DMZFXYMVBHJNCN-PBCQUBLHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 271.33, ALogP 3.56, HBA 2, HBD 1, PSA 35.25, QED 0.92
Compound (SMILES): CCOc1ccccc1[C@H]1C[C@@H]1CN.Cl
InChIKey: BCUFFHJIZAJDLQ-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 191.27, ALogP 2.15, HBA 2, HBD 1, PSA 35.25, QED 0.79
Compound (SMILES): CCCOc1ccccc1[C@H]1C[C@@H]1CN.Cl
InChIKey: HCANMEYPFGKIFF-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 205.3, ALogP 2.54, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CC(C)COc1ccccc1[C@H]1C[C@@H]1CN.Cl
InChIKey: UENIGBZIMJHSKL-YLAFAASESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 219.33, ALogP 2.78, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1OCC1CC1
InChIKey: AVCPPDXOYGDSFJ-YLAFAASESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 217.31, ALogP 2.54, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1OCC1CCC1
InChIKey: SNGZRTBXRKLUSX-OJMBIDBESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 231.34, ALogP 2.93, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1OCc1ccccc1
InChIKey: CGXSQMDIDHLRFQ-XMZRARIVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 253.34, ALogP 3.33, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): Cl.NC[C@@H]1C[C@H]1c1ccccc1OCC1CC1
InChIKey: AVCPPDXOYGDSFJ-STEACBGWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 217.31, ALogP 2.54, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccc3c(c2)OCO3)C1
InChIKey: SUZCPGPQKAJVFM-NZERDHAXSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 578.63, ALogP 3.58, HBA 7, HBD 1, PSA 96.57, QED 0.4
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccccn2)C1
InChIKey: ANDFVHKJKQGFLR-WIISGGPLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 535.6, ALogP 3.25, HBA 6, HBD 1, PSA 91, QED 0.43
Compound (SMILES): Cn1ccnc1CN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: XIZLHEFEULEPHE-XGBAOLAVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 538.61, ALogP 2.59, HBA 7, HBD 1, PSA 95.93, QED 0.43
Compound (SMILES): CN(C)C(=O)CN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: YXNPYAUCXUNXKM-OSKSLMEKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.6, ALogP 1.74, HBA 6, HBD 1, PSA 98.42, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: BERHFSZICXPHDW-ZMKXSNQSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 587.68, ALogP 3.18, HBA 7, HBD 2, PSA 116.44, QED 0.47
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4nsnc4c3)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: AVUKARMFMSCVHB-AQEANLGOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 548.67, ALogP 4.13, HBA 6, HBD 1, PSA 85.43, QED 0.37
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)cc1O
InChIKey: BLUICHUIBBYUNP-PCFFTZKOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 536.63, ALogP 3.84, HBA 5, HBD 2, PSA 89.11, QED 0.4
Compound (SMILES): COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)ccc1O
InChIKey: GSHABNYARZGBHU-PCFFTZKOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.63, ALogP 3.84, HBA 5, HBD 2, PSA 89.11, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: TWWFCOBVAKAKIT-SXYSDOLCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant aminopeptidase N using Ala-Mca as substrate incubated for 10 mins prior to substrate addition measured for 40 mins by fluorometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 692.78, ALogP -4.64, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: JGDMYHPNYQLDOE-JBDAPHQKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 635.73, ALogP -3.88, HBA 9, HBD 13, PSA 323.75, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: HWWYNFRGRWVCLR-GBBGEASQSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 607.67, ALogP -3.88, HBA 9, HBD 11, PSA 304.94, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: ZJNMDORSCLBMFC-YTFOTSKYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 616.68, ALogP -5.86, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YBAVRVPJXHLBCT-MQBSTWLZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 676.78, ALogP -3.61, HBA 9, HBD 13, PSA 346.61, QED 0.03
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: WRJPJJGKOYDBPN-GBBGEASQSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 607.67, ALogP -3.88, HBA 9, HBD 11, PSA 304.94, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1F)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: KAWGHWZKAPAZAK-SXYSDOLCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 710.77, ALogP -4.5, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1Br)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: CAKDJHOMBQIGFI-SXYSDOLCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 771.68, ALogP -3.87, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: WXKUVIKRASPEMN-SXYSDOLCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 710.77, ALogP -4.5, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: IGKRZXMKHBFEPG-SXYSDOLCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 710.77, ALogP -4.5, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: IGKRZXMKHBFEPG-FCMAGTKHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 710.77, ALogP -4.5, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: BCTAWUSUMJYATQ-SXYSDOLCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 727.22, ALogP -3.98, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: YUMSXJYDRAUSGW-SXYSDOLCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 818.68, ALogP -4.03, HBA 10, HBD 14, PSA 366.84, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: QUFNUPVHTDQTOD-QXKUPLGCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 782.73, ALogP -3.94, HBA 10, HBD 14, PSA 366.84, QED 0.01
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: TWWFCOBVAKAKIT-FCMAGTKHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 692.78, ALogP -4.64, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)c1ccccc1)C(=O)O
InChIKey: ZSNFURNNGRZXDG-FCMAGTKHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 692.78, ALogP -4.12, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCC3CC(=O)O)c1
InChIKey: BHRKGZMWOJNDKC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GR40 receptor expressed in CHO cells assessed as increase in intracellular calcium concentration after 90 secs by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 386.49, ALogP 6.05, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCCC3CC(=O)O)c1
InChIKey: QONYCNAVUDCWLL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GR40 receptor expressed in CHO cells assessed as increase in intracellular calcium concentration after 90 secs by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 400.52, ALogP 6.44, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCCCC3CC(=O)O)c1
InChIKey: AJDAZNXXSMAOOJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GR40 receptor expressed in CHO cells assessed as increase in intracellular calcium concentration after 90 secs by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 414.55, ALogP 6.83, HBA 2, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(CC(=O)O)coc3c2)c1
InChIKey: QUFAFDAMIFFYLS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GR40 receptor expressed in CHO cells assessed as increase in intracellular calcium concentration after 90 secs by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 386.45, ALogP 5.92, HBA 3, HBD 1, PSA 59.67, QED 0.45
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: CRHVDPHBIBYCLD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GR40 receptor expressed in CHO cells assessed as increase in intracellular calcium concentration after 90 secs by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 388.46, ALogP 5.5, HBA 3, HBD 1, PSA 55.76, QED 0.61