lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc2c(s1)CCCc1nc(NC(=O)c3ccno3)sc1-2
InChIKey: NZECEECRQJTTNG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 473.97, ALogP 5.4, HBA 9, HBD 2, PSA 102.17, QED 0.4
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc2c(s1)CCCCc1nc(N)sc1-2
InChIKey: RCUWGJKHPUZBGU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 392.94, ALogP 5.13, HBA 7, HBD 2, PSA 73.06, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc2c(s1)CCCCc1nc(NC(=O)C(C)(C)C)sc1-2
InChIKey: ONDHZRZXNAFFAF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 477.06, ALogP 6.54, HBA 7, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc2c(s1)CCCCc1nc(NC(=O)C3CC3)sc1-2
InChIKey: PEJCJUPVORZKOG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 461.01, ALogP 5.9, HBA 7, HBD 2, PSA 76.14, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc2c(s1)CCCCc1nc(NC(=O)C(C)C)sc1-2
InChIKey: DBQQHSPLOOVPPE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 463.03, ALogP 6.15, HBA 7, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): CCC(C)C(=O)Nc1nc2c(s1)-c1nc(Nc3cc(Cl)ccc3OC)sc1CCCC2
InChIKey: WAAJRKNBZJCVJO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 477.06, ALogP 6.54, HBA 7, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): COC(=O)CCC(=O)Nc1nc2c(s1)-c1nc(Nc3cc(Cl)ccc3OC)sc1CCCC2
InChIKey: GKRZWRRCAWPNAM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 507.04, ALogP 5.44, HBA 9, HBD 2, PSA 102.44, QED 0.41
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc2c(s1)CCCCc1nc(NC(=O)c3ccno3)sc1-2
InChIKey: PGTRRSDKEZKNFQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 487.99, ALogP 5.79, HBA 9, HBD 2, PSA 102.17, QED 0.37
Compound (SMILES): CN(C)c1ccc(Cl)cc1Nc1nc2c(s1)CCCc1nc(NC(=O)C(C)(C)C)sc1-2
InChIKey: WHIVHAITCSAWEB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 476.07, ALogP 6.2, HBA 7, HBD 2, PSA 70.15, QED 0.47
Compound (SMILES): Cc1cccnc1Nc1nc2c(s1)CCCc1nc(NC(=O)C(C)(C)C)sc1-2
InChIKey: JKDXSQANVOUFAS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 413.57, ALogP 5.19, HBA 7, HBD 2, PSA 79.8, QED 0.62
Compound (SMILES): CN(C)c1cccc(Nc2nc3c(s2)CCCc2nc(NC(=O)C(C)(C)C)sc2-3)c1
InChIKey: VMJNSYQIYBEQES-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 441.63, ALogP 5.55, HBA 7, HBD 2, PSA 70.15, QED 0.56
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1Nc1nc2c(s1)CCCc1nc(NC(=O)C(C)(C)C)sc1-2
InChIKey: NZNGELYYYGAKQQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 473.58, ALogP 5.4, HBA 9, HBD 2, PSA 119.28, QED 0.38
Compound (SMILES): CN(C)c1ccc(Cl)cc1Nc1nc2c(s1)CCCCc1nc(NC(=O)C(C)(C)C)sc1-2
InChIKey: QHLBGPDNSFHPEN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 490.1, ALogP 6.59, HBA 7, HBD 2, PSA 70.15, QED 0.43
Compound (SMILES): Cc1cccnc1Nc1nc2c(s1)CCCCc1nc(NC(=O)C(C)(C)C)sc1-2
InChIKey: QGEVJPMWSVMQBQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 427.6, ALogP 5.58, HBA 7, HBD 2, PSA 79.8, QED 0.57
Compound (SMILES): CN(C)c1cccc(Nc2nc3c(s2)CCCCc2nc(NC(=O)C(C)(C)C)sc2-3)c1
InChIKey: XLBBJYCLBZKFSD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 455.65, ALogP 5.94, HBA 7, HBD 2, PSA 70.15, QED 0.51
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1Nc1nc2c(s1)CCCCc1nc(NC(=O)C(C)(C)C)sc1-2
InChIKey: HHUBRONSUNLCJT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 487.61, ALogP 5.79, HBA 9, HBD 2, PSA 119.28, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1CSC(c2ccccc2)=N1
InChIKey: ZJGPNHWFWJZYHJ-VIFPVBQESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as inhibition of release of phosphate from glucose-1-phosphate after 30 mins by spectrophotometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.28, ALogP 1.72, HBA 4, HBD 0, PSA 38.66, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)O)C1)c1c[nH]c2ccc(Cl)cc12
InChIKey: YBHZSJGPCYNTMM-IBGZPJMESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as inhibition of release of phosphate from glucose-1-phosphate after 30 mins by spectrophotometry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 425.87, ALogP 2.71, HBA 3, HBD 3, PSA 102.5, QED 0.56
Compound (SMILES): Cc1cc(C)c(NC(=O)Cc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: OEARTYVEUSZCSI-HRFSGMKKSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as inhibition of release of phosphate from glucose-1-phosphate after 30 mins by spectrophotometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 504.63, ALogP 5.33, HBA 4, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CNc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: MJSVZUUDBUUQDH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 240.33, ALogP 4.01, HBA 3, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): Oc1ccc2nc(N3CCOCC3)sc2c1
InChIKey: XRQSMBADERZPGX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 236.3, ALogP 1.84, HBA 5, HBD 1, PSA 45.59, QED 0.82
Compound (SMILES): Oc1ccc(-c2ccc3ccccc3n2)cc1
InChIKey: RDTFTOZMNQBVBZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 221.26, ALogP 3.61, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): c1ccc(-c2ccc(N3CCOCC3)s2)cc1
InChIKey: YDTNDUBELLDKIG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 245.35, ALogP 3.25, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): FC(F)(F)c1cccc(-c2csc(N3CCOCC3)n2)c1
InChIKey: KZHRDJURFMRUCM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 314.33, ALogP 3.67, HBA 4, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): Cc1ccc(C)c(-c2csc(N3CCOCC3)n2)c1
InChIKey: CYURSTNYTDPCSR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 274.39, ALogP 3.26, HBA 4, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): c1ccc(-c2csc(N3CCCCC3)n2)cc1
InChIKey: QWDSVKYWKIRRBD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 244.36, ALogP 3.8, HBA 3, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): c1ccc(-c2cc(N3CCOCC3)cs2)cc1
InChIKey: SFBJRLYAUGETSK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 245.35, ALogP 3.25, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Nc1ccccc1-c1csc(N2CCOCC2)n1
InChIKey: QLCPZJPIEQLSPG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 261.35, ALogP 2.23, HBA 5, HBD 1, PSA 51.38, QED 0.84
Compound (SMILES): N#Cc1ccc(-c2ccc(N3CCOCC3)s2)cc1
InChIKey: SVPOIJXMXCMIIM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 270.36, ALogP 3.12, HBA 4, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): FC(F)(F)[C@H]1CN(c2nc(-c3ccccc3)cs2)CCO1
InChIKey: LXOUZHWJHZGPIT-GFCCVEGCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 314.33, ALogP 3.58, HBA 4, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): Clc1ccc(-c2csc(N3CCOCC3)n2)c(Cl)c1
InChIKey: IXDNGVLGGCIRDA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 315.22, ALogP 3.95, HBA 4, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): Clc1ccc(-c2csc(N3CCOCC3)n2)cc1Cl
InChIKey: BTFCXWCZWYFTAT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 315.22, ALogP 3.95, HBA 4, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): OCc1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: VGEHBNSWOWVQIF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.36, ALogP 2.14, HBA 5, HBD 1, PSA 45.59, QED 0.93
Compound (SMILES): Oc1ccc(-c2nc(-c3c[nH]c4ccccc34)cs2)cc1
InChIKey: GKUHULKDFFMLAW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 292.36, ALogP 4.66, HBA 3, HBD 2, PSA 48.91, QED 0.56
Compound (SMILES): CCc1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: WOQWKMLSWYGMTK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 274.39, ALogP 3.21, HBA 4, HBD 0, PSA 25.36, QED 0.86
Compound (SMILES): Brc1ncn(-c2csc(N3CCOCC3)n2)c1Br
InChIKey: KEFGZKYLWGZFFS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.09, ALogP 2.69, HBA 6, HBD 0, PSA 43.18, QED 0.79
Compound (SMILES): COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F
InChIKey: UZZZYERDPQSGCX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 312.34, ALogP 2.93, HBA 5, HBD 0, PSA 34.59, QED 0.87
Compound (SMILES): Cc1scc(-c2csc(N3CCOCC3)n2)c1C
InChIKey: GCXNIGLPLHYLPN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 280.42, ALogP 3.33, HBA 5, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): c1cc(-c2csc(N3CCOCC3)n2)cs1
InChIKey: SUJYIRQHUMGFBX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 252.36, ALogP 2.71, HBA 5, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): Oc1c(F)cccc1-c1csc(N2CCOCC2)n1
InChIKey: PAYWHKLIJILMJY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 280.32, ALogP 2.49, HBA 5, HBD 1, PSA 45.59, QED 0.92
Compound (SMILES): COc1cc(F)ccc1-c1csc(N2CCOCC2)n1
InChIKey: BXSSVHAUFVXKOC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 294.35, ALogP 2.79, HBA 5, HBD 0, PSA 34.59, QED 0.87
Compound (SMILES): Clc1ncn(-c2csc(N3CCOCC3)n2)c1Br
InChIKey: CHYLBZAFNCKKHM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 349.64, ALogP 2.58, HBA 6, HBD 0, PSA 43.18, QED 0.84
Compound (SMILES): Clc1ncn(-c2csc(N3CCOCC3)n2)c1Cl
InChIKey: QNYQWWYFKVFUMS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 305.19, ALogP 2.47, HBA 6, HBD 0, PSA 43.18, QED 0.85
Compound (SMILES): Oc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F
InChIKey: MSJISRJFQIZJOG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 298.31, ALogP 2.63, HBA 5, HBD 1, PSA 45.59, QED 0.93
Compound (SMILES): Clc1cn(-c2csc(N3CCOCC3)n2)cn1
InChIKey: AVMHMONGKJAANX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 270.75, ALogP 1.82, HBA 6, HBD 0, PSA 43.18, QED 0.83
Compound (SMILES): Oc1cc(F)ccc1-c1csc(N2CCOCC2)n1
InChIKey: BBWODNAIFWMCQL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 280.32, ALogP 2.49, HBA 5, HBD 1, PSA 45.59, QED 0.92
Compound (SMILES): Clc1c(Br)ncn1-c1csc(N2CCOCC2)n1
InChIKey: COBXJIPBGZVCRY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.64, ALogP 2.58, HBA 6, HBD 0, PSA 43.18, QED 0.84
Compound (SMILES): Ic1ncn(-c2csc(N3CCOCC3)n2)c1I
InChIKey: RTVWYYGYVBAFBZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 488.09, ALogP 2.37, HBA 6, HBD 0, PSA 43.18, QED 0.61
Compound (SMILES): c1ccc(-c2csc(N3CCOCC3)n2)nc1
InChIKey: NUKKJULAGVQQNK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 247.32, ALogP 2.04, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): Clc1ncn(-c2csc(N3CCOCC3)n2)c1I
InChIKey: XIRMGJLGVUFNAD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.64, ALogP 2.42, HBA 6, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): Brc1cn(-c2csc(N3CCOCC3)n2)cn1
InChIKey: KXZVRTLDYAXZLO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 315.2, ALogP 1.93, HBA 6, HBD 0, PSA 43.18, QED 0.85
Compound (SMILES): c1cc(-c2csc(N3CCOCC3)n2)ccn1
InChIKey: MQCHTYOLLFJEOO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 247.32, ALogP 2.04, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): COc1c(F)cc(O)cc1-c1csc(N2CCOCC2)n1
InChIKey: VZCYMCTWIVFWDN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 310.35, ALogP 2.5, HBA 6, HBD 1, PSA 54.82, QED 0.94
Compound (SMILES): CS(=O)(=O)c1c(F)cccc1-c1csc(N2CCOCC2)n1
InChIKey: YAJOUYKEMCWDJJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.42, ALogP 2.19, HBA 6, HBD 0, PSA 59.5, QED 0.86
Compound (SMILES): Cc1ncn(-c2csc(N3CCOCC3)n2)c1C
InChIKey: NFHAJFWSOXXZES-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 264.35, ALogP 1.78, HBA 6, HBD 0, PSA 43.18, QED 0.83
Compound (SMILES): Cc1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: DQATXPWVKFTXCR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 260.36, ALogP 2.96, HBA 4, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): CN1CCN(CCCCn2c3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3c3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc32)CC1
InChIKey: YZTQBUWEFWFWAE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase isolated form human HeLa cells by TRAP-LIG assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 750.01, ALogP 6.41, HBA 9, HBD 2, PSA 81.73, QED 0.16
Compound (SMILES): CN1CCN(CCCCn2c3ccc(-c4nc5cc(N6CCN(CCO)CC6)ccc5[nH]4)cc3c3cc(-c4nc5cc(N6CCN(CCO)CC6)ccc5[nH]4)ccc32)CC1
InChIKey: LCAOFXGDCURFEA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase isolated form human HeLa cells by TRAP-LIG assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 810.06, ALogP 5.14, HBA 11, HBD 4, PSA 122.19, QED 0.12
Compound (SMILES): CN1CCN(CCCCn2c3ccc(-c4nc5cc(N6CCOCC6)ccc5[nH]4)cc3c3cc(-c4nc5cc(N6CCOCC6)ccc5[nH]4)ccc32)CC1
InChIKey: HHNKNOPIOKMPSB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase isolated form human HeLa cells by TRAP-LIG assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 723.93, ALogP 6.58, HBA 9, HBD 2, PSA 93.71, QED 0.16
Compound (SMILES): CN1CCN(CCCCn2c3ccc(-c4nc5cc(-c6nc7cc(N8CCN(C)CC8)ccc7[nH]6)ccc5[nH]4)cc3c3cc(-c4nc5cc(-c6nc7cc(N8CCN(C)CC8)ccc7[nH]6)ccc5[nH]4)ccc32)CC1
InChIKey: YVIIONKZWIBXMX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase isolated form human HeLa cells by TRAP-LIG assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 982.26, ALogP 9.5, HBA 11, HBD 4, PSA 139.09, QED 0.09
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccc2)C2CCCC(N3CCC(O)C3)C21
InChIKey: UDULYXFKIFOLFG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 502.49, ALogP 4.24, HBA 4, HBD 1, PSA 47.02, QED 0.66
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCNC2CCCC(N3CCCC3)C21
InChIKey: LWDJYEJRZVMWMH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 396.36, ALogP 3.35, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCNC2CCCC(N3CCC(O)C3)C21
InChIKey: RDLSULOPTIRHKK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 412.36, ALogP 2.32, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C1CCCC2N1CCCC1
InChIKey: CQXHKVAZLJKFTQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 410.39, ALogP 3.7, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C1CCCC2N1CCC(O)C1
InChIKey: CMXMFMTUSBCGOU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 426.39, ALogP 2.67, HBA 4, HBD 1, PSA 47.02, QED 0.81
Compound (SMILES): CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: QZYMRJVVDVLWFH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 452.47, ALogP 4.87, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): COc1ccc(CN2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C3C(N4CCCC4)CCCC32)cc1
InChIKey: QBCJXEWVKYBDNG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 516.51, ALogP 5.27, HBA 4, HBD 0, PSA 36.02, QED 0.52
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccn2)C2CCCC(N3CCCC3)C21
InChIKey: QBDNZJPBHCOONA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 487.48, ALogP 4.66, HBA 4, HBD 0, PSA 39.68, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cnc[nH]2)C2CCCC(N3CCCC3)C21
InChIKey: BXXLIKZKZZPALA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 476.45, ALogP 3.99, HBA 4, HBD 1, PSA 55.47, QED 0.71
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cnc[nH]2)C2CCCC(N3CCC(O)C3)C21
InChIKey: RIBPNVGFVDGCPR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 492.45, ALogP 2.96, HBA 5, HBD 2, PSA 75.7, QED 0.67
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: CPAFHNAQSDUSBQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.47, ALogP 4.91, HBA 3, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21
InChIKey: GYDBFCZWDBDGQW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 516.47, ALogP 3.88, HBA 4, HBD 1, PSA 64.09, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: WYIGAGMGNRKYEG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: VEGAAHPOHDZSNL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.43, ALogP 4, HBA 3, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21
InChIKey: BEWAPTMRQKYOSC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.4, ALogP 2.8, HBA 5, HBD 1, PSA 73.32, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: QBPJJWQYSRZQSP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 468.43, ALogP 4.22, HBA 4, HBD 0, PSA 53.09, QED 0.66
Compound (SMILES): O=C(O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: WLCDOJIUGVEMGH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 482.41, ALogP 3.07, HBA 4, HBD 1, PSA 81.16, QED 0.65
Compound (SMILES): O=C(O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21
InChIKey: ZTJTUFWQZLVAEU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 498.41, ALogP 2.04, HBA 5, HBD 2, PSA 101.39, QED 0.6
Compound (SMILES): O=C(O)CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: SBGQLPAJVNLQHT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 496.44, ALogP 3.46, HBA 4, HBD 1, PSA 81.16, QED 0.65
Compound (SMILES): COC(=O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: VTGDXEOYAHUUHD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 496.44, ALogP 3.16, HBA 5, HBD 0, PSA 70.16, QED 0.46
Compound (SMILES): COC(=O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21
InChIKey: UCUBPXJOIVMFGZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 512.43, ALogP 2.13, HBA 6, HBD 1, PSA 90.39, QED 0.48
Compound (SMILES): c1ccc(-c2nc3ccc(Nc4ccnc5ccccc45)cc3[nH]2)cc1
InChIKey: WAGLSQSNDMHTEH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 336.4, ALogP 5.52, HBA 3, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): Cc1ccccc1-c1nc2ccc(Nc3ccnc4ccccc34)cc2[nH]1
InChIKey: CHVYFZSFZMQZLH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.43, ALogP 5.83, HBA 3, HBD 2, PSA 53.6, QED 0.43
Compound (SMILES): Cc1cccc(-c2nc3ccc(Nc4ccnc5ccccc45)cc3[nH]2)c1
InChIKey: VKAXAONATIAJDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 350.43, ALogP 5.83, HBA 3, HBD 2, PSA 53.6, QED 0.43
Compound (SMILES): Cc1ccc(-c2nc3ccc(Nc4ccnc5ccccc45)cc3[nH]2)cc1
InChIKey: XUUZMAGQEOEZGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 350.43, ALogP 5.83, HBA 3, HBD 2, PSA 53.6, QED 0.43
Compound (SMILES): COc1ccccc1-c1nc2ccc(Nc3ccnc4ccccc34)cc2[nH]1
InChIKey: GVGDETXDTJSCMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 5.53, HBA 4, HBD 2, PSA 62.83, QED 0.44
Compound (SMILES): Oc1ccccc1-c1nc2ccc(Nc3ccnc4ccccc34)cc2[nH]1
InChIKey: XOOYCHXGVIYBRZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 352.4, ALogP 5.23, HBA 4, HBD 3, PSA 73.83, QED 0.42
Compound (SMILES): CCc1ccc(-c2nc3ccc(Nc4ccnc5ccccc45)cc3[nH]2)cc1
InChIKey: LOXOBWXVWGOJMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 364.45, ALogP 6.08, HBA 3, HBD 2, PSA 53.6, QED 0.41
Compound (SMILES): Fc1ccccc1-c1nc2ccc(Nc3ccnc4ccccc34)cc2[nH]1
InChIKey: RKWPNOCPPOAASF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.39, ALogP 5.66, HBA 3, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): Fc1cccc(-c2nc3ccc(Nc4ccnc5ccccc45)cc3[nH]2)c1
InChIKey: YAHVZBHJJKTZPE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.39, ALogP 5.66, HBA 3, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): Fc1ccc(-c2nc3ccc(Nc4ccnc5ccccc45)cc3[nH]2)cc1
InChIKey: SNUJSWGUUCLHKM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 354.39, ALogP 5.66, HBA 3, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): Clc1ccccc1-c1nc2ccc(Nc3ccnc4ccccc34)cc2[nH]1
InChIKey: KMGUVDJVZJCWBX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.84, ALogP 6.18, HBA 3, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): Clc1cccc(-c2nc3ccc(Nc4ccnc5ccccc45)cc3[nH]2)c1
InChIKey: QFMXFACGTDFTBC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 370.84, ALogP 6.18, HBA 3, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): Clc1ccc(-c2nc3ccc(Nc4ccnc5ccccc45)cc3[nH]2)cc1
InChIKey: IAKFRZQEIVRIDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.84, ALogP 6.18, HBA 3, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): Brc1ccc(-c2nc3ccc(Nc4ccnc5ccccc45)cc3[nH]2)cc1
InChIKey: SMWMEJKZZKYMBJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 415.29, ALogP 6.28, HBA 3, HBD 2, PSA 53.6, QED 0.36
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc2ccc(Nc3ccnc4ccccc34)cc2[nH]1
InChIKey: UUEYLDZINFWAQV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.4, ALogP 6.54, HBA 3, HBD 2, PSA 53.6, QED 0.36
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3ccc(Nc4ccnc5ccccc45)cc3[nH]2)c1
InChIKey: BWQZUTQRCKKEJH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.4, ALogP 6.54, HBA 3, HBD 2, PSA 53.6, QED 0.36
Compound (SMILES): FC(F)(F)c1ccc(-c2nc3ccc(Nc4ccnc5ccccc45)cc3[nH]2)cc1
InChIKey: NZDFWWIUSSISBZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.4, ALogP 6.54, HBA 3, HBD 2, PSA 53.6, QED 0.36
Compound (SMILES): Clc1cccc(Cl)c1-c1nc2ccc(Nc3ccnc4ccccc34)cc2[nH]1
InChIKey: VZIWMRUUSPRHGL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 405.29, ALogP 6.83, HBA 3, HBD 2, PSA 53.6, QED 0.35
Compound (SMILES): Clc1ccc(-c2nc3ccc(Nc4ccnc5ccccc45)cc3[nH]2)cc1Cl
InChIKey: CLTJVQXZXBBFAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 405.29, ALogP 6.83, HBA 3, HBD 2, PSA 53.6, QED 0.35
Compound (SMILES): Clc1cc(Cl)cc(-c2nc3ccc(Nc4ccnc5ccccc45)cc3[nH]2)c1
InChIKey: FTTPYQAFNWYOMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.29, ALogP 6.83, HBA 3, HBD 2, PSA 53.6, QED 0.35
Compound (SMILES): Fc1ccc(Br)c(-c2nc3ccc(Nc4ccnc5ccccc45)cc3[nH]2)c1
InChIKey: WDFWKICGDINOGN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 433.28, ALogP 6.42, HBA 3, HBD 2, PSA 53.6, QED 0.35
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@H]3C3CCCC3)c2s1
InChIKey: LMKMYJGZBLESNG-NOLJZWGESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in electrically-stimulated Dunkin-Hartley guinea pig tracheal strip assessed as inhibition of contraction
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 362.5, ALogP 3.28, HBA 5, HBD 4, PSA 85.35, QED 0.66
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3C3CCCC3)c2s1
InChIKey: LMKMYJGZBLESNG-INWMFGNUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 1141 nM (pChEMBL 5.940000057220459)
Descriptors: MW 362.5, ALogP 3.28, HBA 5, HBD 4, PSA 85.35, QED 0.66
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@@H]3C3CCCCC3)c2s1
InChIKey: HYNOMSZTPOUFRQ-UNEWFSDZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in electrically-stimulated Dunkin-Hartley guinea pig tracheal strip assessed as inhibition of contraction
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 376.52, ALogP 3.67, HBA 5, HBD 4, PSA 85.35, QED 0.64
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@H]3C3CCCCC3)c2s1
InChIKey: HYNOMSZTPOUFRQ-QRTARXTBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 376.52, ALogP 3.67, HBA 5, HBD 4, PSA 85.35, QED 0.64
Compound (SMILES): CC(C)[C@H]1CCC[C@H]1NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: PFGBBCQUFOGHGT-QKCSRTOESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in electrically-stimulated Dunkin-Hartley guinea pig tracheal strip assessed as inhibition of contraction
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 336.46, ALogP 2.74, HBA 5, HBD 4, PSA 85.35, QED 0.68