lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cccnc1N1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)c(Cl)c2)[C@@H](C)C1
InChIKey: OQNSPRXHGRSXHD-BETUJISGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.35, ALogP 3.89, HBA 6, HBD 1, PSA 88.76, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ncccc2N)C[C@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: IQEKKNIHTWIEQT-PHIMTYICSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.31, ALogP 3.29, HBA 5, HBD 2, PSA 88.48, QED 0.76
Compound (SMILES): C[C@@H]1C[C@H](n2c(=O)oc3ccccc32)CCN1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: HXIKSCJQFMRVPJ-DGCLKSJQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.3, ALogP 4.35, HBA 5, HBD 1, PSA 81.47, QED 0.63
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC
InChIKey: LDTAHRLHGHFHKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 469.54, ALogP 3.96, HBA 9, HBD 0, PSA 103.44, QED 0.4
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCCC1)C(C3)C2
InChIKey: DGTYTWGBTCSTOI-TZKYZTEESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 519.61, ALogP 3.33, HBA 5, HBD 2, PSA 91.56, QED 0.62
Compound (SMILES): C[C@@H]1CC(n2c(=O)oc3ccccc32)C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: QZRRAORQYWPWHA-VXGBXAGGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.32, ALogP 4.74, HBA 5, HBD 1, PSA 81.47, QED 0.59
Compound (SMILES): C[C@@H]1CC(N2CCNC2=O)C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: NRUOIYWARKEXLI-NXEZZACHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.3, ALogP 2.98, HBA 3, HBD 2, PSA 78.67, QED 0.77
Compound (SMILES): CCC(C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)N1CCCC(F)(F)C1
InChIKey: BZGXRUGRHXHQKS-IWGYBJIZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 384.47, ALogP 2.89, HBA 3, HBD 2, PSA 69.64, QED 0.76
Compound (SMILES): CCC(C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)N1CCCC(F)(F)C1
InChIKey: JPMYVYXSNDIXGT-IWGYBJIZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 383.48, ALogP 2.29, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
InChIKey: JDOLPAMOKSAEMD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.31, ALogP 2.91, HBA 3, HBD 0, PSA 49.74, QED 0.64
Compound (SMILES): CC(C)(S)[C@@H](N)C(=O)O
InChIKey: VVNCNSJFMMFHPL-VKHMYHEASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 149.21, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.49
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@H]3CC1C[C@@](O)(C2)C3)N1CCCCC1
InChIKey: QHTIJRCYQOYDKG-QVZPTTMKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 320.48, ALogP 2.31, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O
InChIKey: YLFMCMWKHSDUCT-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 362.23, ALogP 4.06, HBA 3, HBD 2, PSA 58.02, QED 0.64
Compound (SMILES): O=C(N[C@H]1C2C[C@H]3CC1C[C@@](O)(C2)C3)C1(N2CCCCC2)CC1
InChIKey: CEZQNMXBDYZVET-NIYRFRDPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 318.46, ALogP 2.06, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): O=C(N[C@H]1C2C[C@@H]3CC1C[C@](O)(C2)C3)C1(N2CCCCC2)CC1
InChIKey: CEZQNMXBDYZVET-VWOQGHHKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 318.46, ALogP 2.06, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@H]3CC1C[C@@](C(=O)O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: RVIKUVQZTJUNNT-HGYLWUCXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 494.56, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.65
Compound (SMILES): O=C(N[C@H]1C2C[C@H]3CC1C[C@@](C(=O)O)(C2)C3)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1
InChIKey: DVRJUYYCTLYDFA-LYGRSXDVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 492.54, ALogP 3.15, HBA 5, HBD 2, PSA 85.77, QED 0.66
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@H]3CC1C[C@@](C(N)=O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: CLHMYBJIOZXCEX-HGYLWUCXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 493.57, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.66
Compound (SMILES): NC(=O)[C@]12CC3C[C@H](CC(C1)[C@@H]3NC(=O)C1(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC1)C2
InChIKey: TZQSUCROPTURHG-LYGRSXDVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.56, ALogP 2.55, HBA 5, HBD 2, PSA 91.56, QED 0.66
Compound (SMILES): NC(=O)[C@]12CC3C[C@H](CC(C1)[C@H]3NC(=O)C1(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC1)C2
InChIKey: TZQSUCROPTURHG-XJWUCTIFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 491.56, ALogP 2.55, HBA 5, HBD 2, PSA 91.56, QED 0.66
Compound (SMILES): CSC(=S)NCc1c[nH]c2ccccc12
InChIKey: QYKQWFZDEDFELK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 236.37, ALogP 2.91, HBA 2, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): CCC(C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: VUJKPYBHOITRIE-HSUQSKAJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 494.56, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.63
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2)C(=O)C1
InChIKey: WHIXQFSPEDIMGL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 208.65, ALogP 2.45, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)C(C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: KRSITBCUJXKYET-NNJMJYJPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 506.57, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.62
Compound (SMILES): CN1CCN(C(=O)[C@H]2CC[C@@H](N(C(=O)c3cc(Cl)c(N)c(Cl)c3)C3CC3)CC2)CC1
InChIKey: DFNPIZUBHLSPSK-FZNQNYSPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.41, ALogP 3.51, HBA 4, HBD 1, PSA 69.88, QED 0.71
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CCC1
InChIKey: BCQSMWWPXGIWEA-DRQKDHDASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 506.57, ALogP 3.54, HBA 5, HBD 2, PSA 85.77, QED 0.64
Compound (SMILES): CN(C)CCNC(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)c(Cl)c2)C2CC2)CC1
InChIKey: GFVRTRFRYFWAIJ-OTVXOJSOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.4, ALogP 3.42, HBA 4, HBD 2, PSA 78.67, QED 0.64
Compound (SMILES): COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC
InChIKey: UHCHLTQBLNUYRT-GFCCVEGCSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 3658.8 nM (pChEMBL 5.440000057220459)
Descriptors: MW 457.94, ALogP 5, HBA 7, HBD 1, PSA 88.6, QED 0.42
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CCCC1
InChIKey: SCKUCAYPELQYOB-TZKYZTEESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 520.6, ALogP 3.93, HBA 5, HBD 2, PSA 85.77, QED 0.61
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O
InChIKey: CXQWRCVTCMQVQX-HUUCEWRRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): C#CCOC(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)O)c2C1
InChIKey: KZTWWKBUXGHLOG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARdelta
Measurement: EC50 = 3021 nM (pChEMBL 5.519999980926514)
Descriptors: MW 488.54, ALogP 4.42, HBA 6, HBD 1, PSA 102.1, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(O)c(O)c1
InChIKey: XESZUVZBAMCAEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 166.22, ALogP 2.4, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: WJIMEKODTQDGFJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 328.37, ALogP 1.57, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1CCO
InChIKey: QESHSZWKJULSAR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition against Cytochrome P450 2D6 prepared from baculovirus-infected insect cells using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy-4-methylcoumarin
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 383.75, ALogP 4.11, HBA 3, HBD 3, PSA 73.32, QED 0.64
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: RUQVXLIOJPKNCM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 342.4, ALogP 2.13, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): COc1cc(C(O)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: MRGVCWULZNEIIL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: Ki = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 344.37, ALogP 1.06, HBA 8, HBD 3, PSA 125.74, QED 0.7
Compound (SMILES): COc1cc(C(C#Cc2c(C)nc(N)nc2N)OC)cc(OC)c1OC
InChIKey: WGUCJULKGMTPOP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: Ki = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 358.4, ALogP 1.71, HBA 8, HBD 2, PSA 114.74, QED 0.78
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccccc3)ccc21
InChIKey: MLIMBSAWKFKEOR-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.39, ALogP 4.04, HBA 3, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): Cc1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: ZZFYSIWCDNANCX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 348.45, ALogP 5.42, HBA 4, HBD 0, PSA 55.99, QED 0.38
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncco1
InChIKey: GWMQJJIAUUBGNE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 257.33, ALogP 4.05, HBA 3, HBD 0, PSA 43.1, QED 0.53
Compound (SMILES): O=C(O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: YYZORCCDLMGZTQ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.34, ALogP 3.75, HBA 4, HBD 1, PSA 80.4, QED 0.56
Compound (SMILES): COC(=O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: BIKPWTFTYRRSPI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 315.37, ALogP 3.84, HBA 5, HBD 0, PSA 69.4, QED 0.4
Compound (SMILES): COc1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: APJNZPUSSLCYBE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.45, ALogP 5.12, HBA 5, HBD 0, PSA 65.22, QED 0.37
Compound (SMILES): N#Cc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: JOWNZAGZZQQDKI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 282.34, ALogP 3.92, HBA 4, HBD 0, PSA 66.89, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(C(F)(F)F)o1
InChIKey: GBJNNWLWHPYARC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.33, ALogP 5.07, HBA 3, HBD 0, PSA 43.1, QED 0.5
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(Br)o1
InChIKey: DMKFBAZOWIRQSU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.23, ALogP 4.81, HBA 3, HBD 0, PSA 43.1, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: SHWZOKMNLUJQPA-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 4.81, HBA 5, HBD 1, PSA 93.29, QED 0.4
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: DZMRAEAGLIEJDZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 4.81, HBA 5, HBD 1, PSA 93.29, QED 0.4
Compound (SMILES): CCCc1cc(C2=NC3OCCCC3S2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: VIVBCFKGUVZCLT-LRDJCYRESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPAR alpha
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.67, ALogP 5.99, HBA 6, HBD 1, PSA 77.35, QED 0.38
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4nc5c(s4)CCCC5)cc3)ccc21
InChIKey: NTVBAWSNQRKVKF-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Syrian Golden hamster PPAR alpha
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 463.6, ALogP 6.04, HBA 5, HBD 1, PSA 68.65, QED 0.39
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1
InChIKey: YMUYGRBBEDYUOP-HXUWFJFHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC kinase
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.31, ALogP 4.98, HBA 3, HBD 4, PSA 93.8, QED 0.33
Compound (SMILES): O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
InChIKey: AZXGXVQWEUFULR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant GST-PRMT1 expressed in BL21 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 647.9, ALogP 7.02, HBA 4, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: KYARBIJYVGJZLB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 239.25, ALogP 1.37, HBA 4, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: RZCIEJXAILMSQK-JXOAFFINSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was evaluated for 50% inhibition of DHBV DNA polymerase (duck hepatitis B virus)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 498.17, ALogP -2.19, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NMLMACJWHPHKGR-NCOIDOBVSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: BOCQIRYQTWRJMD-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-fused rat CK1delta by Cherenkov counting in presence of 20 uM ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 282.32, ALogP 4.67, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: PCGISRHGYLRXSR-UHFFFAOYSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans recombinant GST-RmtA expressed in BL21 cells
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 504.5, ALogP 3.54, HBA 7, HBD 6, PSA 190.33, QED 0.23
Compound (SMILES): CN1CCC[C@H]1[C@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-XUVXKRRUSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic receptor M5 expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-AABGKKOBSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic receptor M5 expressed in CHO cells
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Compound was evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]-NMS radioligand using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1CSC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JNDQWNMDDVQDNC-CMXBXVFLSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic receptor M5 expressed in CHO cells
Measurement: Ki = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 340.51, ALogP 4.26, HBA 2, HBD 0, PSA 9.23, QED 0.77
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1CSC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JNDQWNMDDVQDNC-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic receptor M5 expressed in CHO cells
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 340.51, ALogP 4.26, HBA 2, HBD 0, PSA 9.23, QED 0.77
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-NFQNBQCWSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic receptor M5 expressed in CHO cells
Measurement: Ki = 0.1072 nM (pChEMBL 9.970000267028809)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-SXWPHCFWSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic receptor M5 expressed in CHO cells
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-HWAJWLCKSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic receptor M5 expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): CN1CCC[C@H]1[C@H]1CSC(c2ccccc2)(c2ccccc2)O1
InChIKey: UJXAGMVNACHDOG-RBUKOAKNSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic receptor M5 expressed in CHO cells
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 325.48, ALogP 4.11, HBA 3, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-CCXMUWKTSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic receptor M5 expressed in CHO cells
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CSC(c2ccccc2)(c2ccccc2)O1
InChIKey: UJXAGMVNACHDOG-MOPGFXCFSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic receptor M5 expressed in CHO cells
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 325.48, ALogP 4.11, HBA 3, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN1CCC[C@H]1[C@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-ZCNNSNEGSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic receptor M5 expressed in CHO cells
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-HSALFYBXSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic receptor M5 expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: VUVASMYWPNXOGI-TUFLPTIASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig brain kappa opioid receptor
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 588.71, ALogP -1.04, HBA 9, HBD 7, PSA 205.74, QED 0.2
Compound (SMILES): CSc1cccc2c1C(=O)N1CCNCC21
InChIKey: OUSYFWWSFRQVIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 234.32, ALogP 1.51, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): NC(=O)[C@@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UYBFKIDGDVZVFM-WIPQRNIKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig brain kappa opioid receptor
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 550.62, ALogP -1.09, HBA 7, HBD 7, PSA 205.74, QED 0.21
Compound (SMILES): NC(=O)[C@@H]1CCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RIGPFFUSPNYWOF-GPJHCHHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig brain kappa opioid receptor
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: VUVASMYWPNXOGI-BURNTYAHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig brain kappa opioid receptor
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 588.71, ALogP -1.04, HBA 9, HBD 7, PSA 205.74, QED 0.2
Compound (SMILES): O=C1c2c(O)cccc2C2CNCCN12
InChIKey: NROXZHMZQQOHQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 204.23, ALogP 0.49, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): NC(=O)[C@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UYBFKIDGDVZVFM-HOJIFOFPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig brain kappa opioid receptor
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 550.62, ALogP -1.09, HBA 7, HBD 7, PSA 205.74, QED 0.21
Compound (SMILES): NC(=O)[C@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UYBFKIDGDVZVFM-KLGXLVMCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig brain kappa opioid receptor
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 550.62, ALogP -1.09, HBA 7, HBD 7, PSA 205.74, QED 0.21
Compound (SMILES): CC(C)Oc1cccc2c1C(=O)N1CCNCC21
InChIKey: OGYGHKGXCTYKEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 246.31, ALogP 1.57, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): NC(=O)[C@H]1CCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RIGPFFUSPNYWOF-AFXVXQJMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig brain kappa opioid receptor
Measurement: Ki = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): O=C1c2ccccc2C2CNCCN12
InChIKey: MHUTWQRLKOUUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.23, ALogP 0.79, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C1c2c(cccc2C(F)(F)F)C2CNCCN12
InChIKey: MYJCTHLPBPJBRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 256.23, ALogP 1.81, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COc1cccc2c1C(=O)N1CCNCC21
InChIKey: AGESLMCHEVXSAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 218.26, ALogP 0.8, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): O=C1c2c(OC(F)(F)F)cccc2C2CNCCN12
InChIKey: QCDPKPGZFATVMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 272.23, ALogP 1.69, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): NC(=O)[C@@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UYBFKIDGDVZVFM-ODCKOUNNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig brain kappa opioid receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 550.62, ALogP -1.09, HBA 7, HBD 7, PSA 205.74, QED 0.21
Compound (SMILES): O=C1c2c(F)cccc2C2CNCCN12
InChIKey: JKMFEDKMWLQCNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.22, ALogP 0.93, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C1c2c(Cl)cccc2C2CNCCN12
InChIKey: QFNLHHFCTDZQJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 222.67, ALogP 1.44, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): N#Cc1cccc2c1C(=O)N1CCNCC21
InChIKey: HFARURMVYRLLSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 213.24, ALogP 0.66, HBA 3, HBD 1, PSA 56.13, QED 0.69
Compound (SMILES): Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: KLRMJWTUNWLVEF-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 270.25, ALogP 2.11, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: AZBGLEQDAYJKBP-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 4926 nM (pChEMBL 5.309999942779541)
Descriptors: MW 284.28, ALogP 2.37, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: NVEZXQPMVSTLDV-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 298.31, ALogP 2.76, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CCCCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: UDGYHMBUODQQEI-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 312.34, ALogP 3.15, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)c1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: XZWBTHWEZHVQCP-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 298.31, ALogP 2.93, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): C=Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: CADIZNXZPSVKJP-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 282.26, ALogP 2.45, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C1c2c(cc(C3CC3)cc2C(F)(F)F)[C@@H]2CNCCN12
InChIKey: SZJSOYXYBMPMRH-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 296.29, ALogP 2.68, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC1(c2cc3c(c(C(F)(F)F)c2)C(=O)N2CCNC[C@@H]32)CC1
InChIKey: WJKVURGGNRPOQA-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 310.32, ALogP 2.86, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O
InChIKey: ACEFOQMQINFMRW-DYCFVMESSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue plasminogen activator by fluorogenic assay
Measurement: IC50 > 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.97, ALogP 1.14, HBA 6, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): O=C1c2c(cccc2C(F)(F)F)[C@H]2CNCCN12
InChIKey: MYJCTHLPBPJBRB-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.23, ALogP 1.81, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BARJSNBJYYNDDG-XKLVTHTNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 367.37, ALogP -0.58, HBA 9, HBD 4, PSA 139.54, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SWXXHYTUMIMRFO-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor mediated negative chronotropic activity in spontaneously beating rat atria
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 408.42, ALogP -0.44, HBA 9, HBD 4, PSA 148.41, QED 0.43
Compound (SMILES): CN1CCN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2C1
InChIKey: QSBTVNVZICWCIZ-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 994 nM (pChEMBL 6)
Descriptors: MW 270.25, ALogP 2.15, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CC1(C)CN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2CN1
InChIKey: GMURJUIWIJZOLD-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.28, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): C[C@H]1CN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2CN1
InChIKey: PUIRTIZGCOUFDH-XVKPBYJWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@@H]1CN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2CN1
InChIKey: PUIRTIZGCOUFDH-XCBNKYQSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@H]1CNC[C@H]2c3cccc(C(F)(F)F)c3C(=O)N12
InChIKey: MNIPSARJNABKIZ-XVKPBYJWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@@H]1CNC[C@H]2c3cccc(C(F)(F)F)c3C(=O)N12
InChIKey: MNIPSARJNABKIZ-XCBNKYQSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@H]12
InChIKey: NVKCCPZQJAJISN-CPCISQLKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC[C@@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@H]12
InChIKey: IAQXADIYISFYCJ-CMPLNLGQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 284.28, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O
InChIKey: VVIBXDVSPAHSLA-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 236.7, ALogP 1.75, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CCc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O
InChIKey: JGSLSPNOXHERQP-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 250.73, ALogP 2, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): COc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O
InChIKey: YRPQBHKMSHZJOE-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 252.7, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): O=C1c2c(C(F)(F)F)ccc(Cl)c2[C@@H]2CNCCN12
InChIKey: JYQPQWBAHAQSSY-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 290.67, ALogP 2.46, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C1c2c(ccc(Cl)c2Cl)[C@@H]2CNCCN12
InChIKey: LGWMDPQPQYEPII-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 257.12, ALogP 2.09, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COc1c(Cl)ccc2c1C(=O)N1CCNC[C@@H]21
InChIKey: JGMDYLOFCDBBNK-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 252.7, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.82