lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: QDSGWTHAIXUZQT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 475.46, ALogP 4.63, HBA 4, HBD 1, PSA 38.82, QED 0.57
Compound (SMILES): CC(C)CNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: DPRJMIDMOOVGCT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.49, ALogP 4.88, HBA 4, HBD 1, PSA 38.82, QED 0.54
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: ZBVIRJRRQRKZEM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 489.49, ALogP 5.02, HBA 4, HBD 1, PSA 38.82, QED 0.5
Compound (SMILES): CCN(CC)CCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: PBHBYYYIKRUVKK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 489.49, ALogP 4.98, HBA 4, HBD 0, PSA 30.03, QED 0.52
Compound (SMILES): Cc1ccc(-c2noc(C(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: SCUTUKVFQDAOCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 365.45, ALogP 2.36, HBA 6, HBD 0, PSA 85.53, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(CC(C)(C)C)[nH]n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: PULNPRPJQNBQTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.51, ALogP 2.99, HBA 4, HBD 1, PSA 75.29, QED 0.89
Compound (SMILES): CCCNc1nccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)n1
InChIKey: IEGZIQZAYQOURF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by FLIPR
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.51, ALogP 4.2, HBA 4, HBD 2, PSA 56.84, QED 0.66
Compound (SMILES): O=C1N(CCN2CCCC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIKey: PAUCBEYUHQSRSV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 487.48, ALogP 4.73, HBA 4, HBD 0, PSA 30.03, QED 0.59
Compound (SMILES): CCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: JNSDWRYEOZHWLE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 431.62, ALogP 5.35, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CC(=O)CN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: SFJKZKRGYFETAG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 445.61, ALogP 4.53, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc1
InChIKey: RNDGTSGYNDTFOA-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.43, ALogP 3.19, HBA 5, HBD 4, PSA 131.11, QED 0.29
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc1F
InChIKey: GHQKYJKUIMNJCW-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 420.42, ALogP 3.33, HBA 5, HBD 4, PSA 131.11, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: FIZABJIHLMFJDT-PERKRYKHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 420.58, ALogP 3.42, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: KCRUDDASSAEKRZ-AGHHOFFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)C2CCCCC2(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: FHAQNEGYMLAOHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 394.54, ALogP 3.17, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)C2CCCCC2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: NZIJRFICRMNCGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 380.51, ALogP 2.78, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2)o1
InChIKey: CUHPRPSWISMFMH-MDWZMJQESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.3, ALogP 2.51, HBA 5, HBD 2, PSA 92.7, QED 0.39
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCO)CN3c2ccccc2)c2ccccc21
InChIKey: WKHQHQNKNHJSFM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 433.6, ALogP 3.93, HBA 4, HBD 1, PSA 47.02, QED 0.79
Compound (SMILES): CNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: IDXQXXMUKWSUCZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 446.64, ALogP 4.16, HBA 4, HBD 1, PSA 38.82, QED 0.75
Compound (SMILES): CCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: SPEMYEUTUHZLSU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 460.67, ALogP 4.55, HBA 4, HBD 1, PSA 38.82, QED 0.64
Compound (SMILES): CC(C)NCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: DBUJJGVEYVDIRQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 474.69, ALogP 4.94, HBA 4, HBD 1, PSA 38.82, QED 0.64
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)c(F)c1
InChIKey: PEPDHHDQCCNILN-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 420.42, ALogP 3.33, HBA 5, HBD 4, PSA 131.11, QED 0.28
Compound (SMILES): CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)COP(=O)(O)O)n2)cc1
InChIKey: JJPKCGYTCKVOEU-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 425.47, ALogP 4.1, HBA 5, HBD 4, PSA 130.69, QED 0.28
Compound (SMILES): CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)COP(=O)(O)O)n2)cc1F
InChIKey: IJFAOCYEADEWAV-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 443.46, ALogP 4.24, HBA 5, HBD 4, PSA 130.69, QED 0.27
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NCc2nccs2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: BDOBNHGYFGVFDD-HSZRJFAPSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 507.58, ALogP 6.65, HBA 4, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2nccs2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: BDOBNHGYFGVFDD-QHCPKHFHSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 507.58, ALogP 6.65, HBA 4, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): Cc1ccc(-c2nc(CC3CCCCC3)cs2)cc1S(=O)(=O)N1CCOCC1
InChIKey: OGNXMBCUTKGOQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.6, ALogP 4.26, HBA 5, HBD 0, PSA 59.5, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: KCRUDDASSAEKRZ-ZNLUXHQJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc(CC(C)(C)C)cs2)cc1S(=O)(=O)N1CCOCC1
InChIKey: RJAYJQVMQVZMSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 394.56, ALogP 3.73, HBA 5, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): Cc1ccc(-c2nc(C(C)(C)C)cs2)cc1S(=O)(=O)N1CCOCC1
InChIKey: RVRHTFXOZMGCTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 380.54, ALogP 3.44, HBA 5, HBD 0, PSA 59.5, QED 0.82
Compound (SMILES): Cc1ccc(-c2nnn(CC(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: RCYZPHZEUPMHMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 379.49, ALogP 1.72, HBA 7, HBD 0, PSA 90.21, QED 0.8
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1
InChIKey: STMBXLNGRWZRFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1597 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.62, ALogP 4.97, HBA 5, HBD 3, PSA 70.39, QED 0.48
Compound (SMILES): Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1
InChIKey: VEXQHQFUNPNAIM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1492 nM (pChEMBL 5.829999923706055)
Descriptors: MW 446.62, ALogP 4.97, HBA 5, HBD 3, PSA 70.39, QED 0.48
Compound (SMILES): Nc1ccc(-c2ccccc2F)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1
InChIKey: HSHBIVVLOXFRND-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 458.58, ALogP 5.05, HBA 4, HBD 3, PSA 70.39, QED 0.47
Compound (SMILES): Nc1ccc(-c2cccc(F)c2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1
InChIKey: SUAKAXXIPDSKLQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 458.58, ALogP 5.05, HBA 4, HBD 3, PSA 70.39, QED 0.47
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNC2CCCC2)CN3c2ccccc2)c2ccccc21
InChIKey: CVJNNFLIBIKNFR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 500.73, ALogP 5.47, HBA 4, HBD 1, PSA 38.82, QED 0.57
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNC2CCCCC2)CN3c2ccccc2)c2ccccc21
InChIKey: HQPWIOOFNUOPRR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 514.76, ALogP 5.86, HBA 4, HBD 1, PSA 38.82, QED 0.52
Compound (SMILES): CCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: UYKIELXFWCAQSU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 474.69, ALogP 4.94, HBA 4, HBD 1, PSA 38.82, QED 0.58
Compound (SMILES): C=CCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: NJGHPWBZRUJKIQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 472.68, ALogP 4.72, HBA 4, HBD 1, PSA 38.82, QED 0.47
Compound (SMILES): Cc1ccc(-c2nnn(CC3CCCCC3)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: LCMILIMARCFGTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 405.52, ALogP 2.25, HBA 7, HBD 0, PSA 90.21, QED 0.76
Compound (SMILES): Cc1ccc(-c2n[nH]c(CC(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: MRBHADJNBIAZSC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 378.5, ALogP 2.39, HBA 5, HBD 1, PSA 88.18, QED 0.88
Compound (SMILES): Cc1ccc(-c2n[nH]c(CC3CCCCC3)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: UEQVMIBOGYALNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 404.54, ALogP 2.92, HBA 5, HBD 1, PSA 88.18, QED 0.83
Compound (SMILES): Cc1ccc(-c2n[nH]c(C(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: PNNVHYBJTSUCME-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.47, ALogP 2.1, HBA 5, HBD 1, PSA 88.18, QED 0.9
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc(CN2CCC3(CCNC3)CC2)cc1
InChIKey: JCSQJXFZDFSQLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 458.58, ALogP 4.9, HBA 4, HBD 3, PSA 70.39, QED 0.48
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(C(=O)N2CCC3(CCCN3)CC2)cc1
InChIKey: WCEOPTGJGVGALC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 25090 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.6, ALogP 4.61, HBA 5, HBD 3, PSA 87.46, QED 0.5
Compound (SMILES): CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: AJCMEBINTIHGEB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.58, ALogP 4.94, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNC2CCC2)CN3c2ccccc2)c2ccccc21
InChIKey: KBWCMSUFRLCWIT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 486.7, ALogP 5.08, HBA 4, HBD 1, PSA 38.82, QED 0.62
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNCC2CC2)CN3c2ccccc2)c2ccccc21
InChIKey: LQMOLTNLIVUBMU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 486.7, ALogP 4.94, HBA 4, HBD 1, PSA 38.82, QED 0.56
Compound (SMILES): CC(C)CNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: MTJGMTDHBHXMOS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 488.72, ALogP 5.19, HBA 4, HBD 1, PSA 38.82, QED 0.54
Compound (SMILES): CC(C)N(CCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O)C(C)C
InChIKey: OYYKUZKRRODNKD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 516.77, ALogP 6.06, HBA 4, HBD 0, PSA 30.03, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc(CC(C)(C)C)c[nH]2)cc1S(=O)(=O)N1CCOCC1
InChIKey: SRVHEDRXWDHSSW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 377.51, ALogP 2.99, HBA 4, HBD 1, PSA 75.29, QED 0.89
Compound (SMILES): Cc1ccc(-c2nc(C(C)(C)C)c[nH]2)cc1S(=O)(=O)N1CCOCC1
InChIKey: LRXOAQXBOIZOBP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 363.48, ALogP 2.7, HBA 4, HBD 1, PSA 75.29, QED 0.91
Compound (SMILES): Cc1ccc(-c2cnc(C(C)(C)C)[nH]2)cc1S(=O)(=O)N1CCOCC1
InChIKey: RZRSQMNUWQQCPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.48, ALogP 2.7, HBA 4, HBD 1, PSA 75.29, QED 0.91
Compound (SMILES): Cc1ccc(-c2noc(CC(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: ODCZZAQQQCTMLK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.48, ALogP 2.65, HBA 6, HBD 0, PSA 85.53, QED 0.81
Compound (SMILES): Cc1ccc(-c2noc(CC3CCCCC3)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: IUUUUXWSQKRYFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 405.52, ALogP 3.19, HBA 6, HBD 0, PSA 85.53, QED 0.76
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccncc1
InChIKey: QTSMTVDWAMIJBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 378.38, ALogP 4.42, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)N)c1
InChIKey: KZCJXNWWNKSCHI-AWEZNQCLSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 475.47, ALogP 2.79, HBA 6, HBD 3, PSA 111.27, QED 0.46
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1
InChIKey: MOFIOVCNCFPDJY-LBPRGKRZSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of Set7/9 lysine methyltransferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.5, ALogP 2.85, HBA 7, HBD 3, PSA 111.27, QED 0.46
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(C(=O)N2CCC3(CCCN3)CC2)cc1
InChIKey: PWRHENYVJGZKCT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12390 nM (pChEMBL 4.909999847412109)
Descriptors: MW 454.57, ALogP 4.55, HBA 4, HBD 3, PSA 87.46, QED 0.51
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: KXTDPQYMFXDMPR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 411.55, ALogP 4.55, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): CCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: NAULSWWRXJIQAH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 1342 nM (pChEMBL 5.869999885559082)
Descriptors: MW 439.6, ALogP 5.33, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCN2CCCC2)CN3c2ccccc2)c2ccccc21
InChIKey: VOSNJKFVBDSLTN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 486.7, ALogP 5.04, HBA 4, HBD 0, PSA 30.03, QED 0.59
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: ZBXWZLGBCKBMLA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 488.72, ALogP 5.33, HBA 4, HBD 1, PSA 38.82, QED 0.51
Compound (SMILES): CC(C)CCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: XMLGFWNLDRPFTA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 502.75, ALogP 5.58, HBA 4, HBD 1, PSA 38.82, QED 0.48
Compound (SMILES): COc1cc(NC(=O)CCCCCNS(N)(=O)=O)c2ncccc2c1
InChIKey: UYOZMTOHEYUANN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human 293T cells after 16 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.44, ALogP 1.54, HBA 5, HBD 3, PSA 123.41, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NC(C)c2ccccc2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: JWYGHODMDMKPPK-QVWGJOIVSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 514.59, ALogP 7.75, HBA 2, HBD 2, PSA 41.13, QED 0.28
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2cnc4ccccc4c2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: YFDHKSKGWQOQGC-LJAQVGFWSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 551.61, ALogP 7.74, HBA 3, HBD 2, PSA 54.02, QED 0.23
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2cccs2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: JPOBQBQZOFXPBG-DEOSSOPVSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 506.59, ALogP 7.25, HBA 3, HBD 2, PSA 41.13, QED 0.29
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1Cl
InChIKey: HIUOABSWQSUEGK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.81, ALogP 4.16, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(CC3CCCCC3)[nH]n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: WCJNIYXXISGTAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 403.55, ALogP 3.53, HBA 4, HBD 1, PSA 75.29, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(C)(C)C)[nH]n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: XUNRETRJSBBZRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.48, ALogP 2.7, HBA 4, HBD 1, PSA 75.29, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: FIZABJIHLMFJDT-WVBUVRCRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 420.58, ALogP 3.42, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)C(C(C)(C)C)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: SODYRJFAHCKEEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 410.58, ALogP 3.66, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)N1CCOCC1
InChIKey: KYLMGDPJMOYDEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.38, ALogP 3.09, HBA 4, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1cccnc1
InChIKey: YQTHTQPOPYRLCV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.38, ALogP 4.42, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccccn1
InChIKey: WELSOGBFWGDRTP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.38, ALogP 4.42, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nscc1NCc1ccncc1
InChIKey: DNCXMRGFMSYEIC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 378.38, ALogP 4.42, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nscc1NCc1cccnc1
InChIKey: ZMAAAYBHXQWYCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.38, ALogP 4.42, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nscc1NCc1ccccn1
InChIKey: ZKOHFSUXKNENLV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.38, ALogP 4.42, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): CCCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: VFEHYWWZSNCIAC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 453.63, ALogP 5.72, HBA 3, HBD 0, PSA 26.79, QED 0.46
Compound (SMILES): CC(C)N1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: XUXIHOIDTQZHEK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 439.6, ALogP 5.33, HBA 3, HBD 0, PSA 26.79, QED 0.54
Compound (SMILES): O=C1N(CC2CC2)CN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: DFUWOFTVSMOGGO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 451.61, ALogP 5.33, HBA 3, HBD 0, PSA 26.79, QED 0.51
Compound (SMILES): O=C1N(CC2CCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: PBWMYCSTSQYNFL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 1846 nM (pChEMBL 5.730000019073486)
Descriptors: MW 465.64, ALogP 5.72, HBA 3, HBD 0, PSA 26.79, QED 0.47
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNCC2CCCCC2)CN3c2ccccc2)c2ccccc21
InChIKey: ILOKCGSVWZJCQZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 528.79, ALogP 6.11, HBA 4, HBD 1, PSA 38.82, QED 0.44
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNCc2ccccc2)CN3c2ccccc2)c2ccccc21
InChIKey: GZSRIFUGJZDLKC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 522.74, ALogP 5.73, HBA 4, HBD 1, PSA 38.82, QED 0.4
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCCc4ccc(Cl)cc43)CC2)C1=O
InChIKey: BEBLFDYTZHKBFQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 495.11, ALogP 5.25, HBA 4, HBD 1, PSA 38.82, QED 0.51
Compound (SMILES): COc1cc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)c2ncccc2c1
InChIKey: VBRYMHVURZBROJ-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human 293T cells after 16 hrs by fluorimetry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 515.59, ALogP 2.44, HBA 7, HBD 4, PSA 161.74, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)C2C(C)(C)C2(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: JUQFVKJYAGSDTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.51, ALogP 2.64, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)C2(C)CCCCC2)cc1S(=O)(=O)N1CCOCC1
InChIKey: KLRDRQKZOQEROV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 380.51, ALogP 2.92, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: AJKVRKMIQJHUGX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 394.88, ALogP 2.92, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)c1nscc1NCc1ccncc1
InChIKey: HPQJCFJZSWQYAT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 394.38, ALogP 4.3, HBA 6, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1nscc1NCc1ccncc1
InChIKey: CKMJCWOLHVFHHW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 394.38, ALogP 4.3, HBA 6, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)c2nscc2NCc2ccncc2)c1
InChIKey: ZMVIIRCGNJMLDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 366.49, ALogP 4.7, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2nscc2NCc2ccncc2)cc1
InChIKey: SLKBRIIMEDRSRH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 366.49, ALogP 4.7, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nscc1NCc1ccncc1
InChIKey: NYEXDGYOBOWOIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 344.83, ALogP 4.06, HBA 5, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): C#CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: BCFWMJUOTGHXSO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 435.57, ALogP 4.55, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): C=CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: PBVVKFJYSQAHNK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 437.59, ALogP 5.1, HBA 3, HBD 0, PSA 26.79, QED 0.5
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCCc4c(Cl)cccc43)CC2)C1=O
InChIKey: ZMEBBPWUVGTYBO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 495.11, ALogP 5.25, HBA 4, HBD 1, PSA 38.82, QED 0.51
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4cc(Cl)ccc43)CC2)C1=O
InChIKey: GCQBOMHBVPHVMB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 523.17, ALogP 5.98, HBA 4, HBD 1, PSA 38.82, QED 0.43
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4cc(Cl)c(Cl)cc43)CC2)C1=O
InChIKey: MEFGLNPAZYTMOF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 557.61, ALogP 6.64, HBA 4, HBD 1, PSA 38.82, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1
InChIKey: XPQHYZCAVQZOCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 394.88, ALogP 2.92, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccncc1
InChIKey: UWSYIJITQUJEEK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.28, ALogP 4.17, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1nscc1NCc1ccncc1
InChIKey: KFOLYIMICUBNES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 389.28, ALogP 4.17, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1Br)c1nscc1NCc1ccncc1
InChIKey: YOAZXLNLYUIPOO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.28, ALogP 4.17, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)c1nscc1NCc1ccncc1
InChIKey: HCUUQTPVROSCNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 361.43, ALogP 3.95, HBA 6, HBD 2, PSA 79.8, QED 0.56
Compound (SMILES): O=C(NC1=CC2C=NNC2C=C1)c1nscc1NCc1ccncc1
InChIKey: IYKXHDUZUCAQKC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.42, ALogP 1.91, HBA 7, HBD 3, PSA 91.3, QED 0.76
Compound (SMILES): CCCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: LDOWXIWCYWICLF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 33120 nM (pChEMBL 4.480000019073486)
Descriptors: MW 522.52, ALogP 7.02, HBA 3, HBD 0, PSA 26.79, QED 0.33
Compound (SMILES): CC(C)CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: XCHMPVBATAQYON-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 46515 nM (pChEMBL 4.329999923706055)
Descriptors: MW 536.55, ALogP 7.27, HBA 3, HBD 0, PSA 26.79, QED 0.32
Compound (SMILES): COC(=O)CN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: SLHIWQFTFLYARS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 538.48, ALogP 5.4, HBA 5, HBD 0, PSA 53.09, QED 0.39
Compound (SMILES): O=C1N(CCO)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: CIMPTCWBNSBNEP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 1747 nM (pChEMBL 5.760000228881836)
Descriptors: MW 510.47, ALogP 5.22, HBA 4, HBD 1, PSA 47.02, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1nscc1NCc1ccncc1
InChIKey: LAUCIMWNCKMKNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 412.82, ALogP 5.07, HBA 5, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1nscc1NCc1ccncc1
InChIKey: JXTWSRFCNSYYJG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 412.82, ALogP 5.07, HBA 5, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1nscc1NCc1ccncc1
InChIKey: BSSIOQSBYYGMRR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.27, ALogP 4.71, HBA 5, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)cc1C(F)(F)F
InChIKey: RSGWIQGBPJPOEK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 392.41, ALogP 4.73, HBA 5, HBD 2, PSA 66.91, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)c2nscc2NCc2ccncc2)ccc1C(F)(F)F
InChIKey: NMPXQVMGSSZQOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 392.41, ALogP 4.73, HBA 5, HBD 2, PSA 66.91, QED 0.66
Compound (SMILES): COCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: NAEXFKGFHAXVRU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 524.49, ALogP 5.87, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): NCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: WEJSFFXHSJTDMD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 509.48, ALogP 5.18, HBA 4, HBD 1, PSA 52.81, QED 0.5
Compound (SMILES): CNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: DIUXCEUBKUBNAR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 523.51, ALogP 5.44, HBA 4, HBD 1, PSA 38.82, QED 0.45
Compound (SMILES): CCNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: SZEZVGVHEGRAQG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 537.53, ALogP 5.83, HBA 4, HBD 1, PSA 38.82, QED 0.37