lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)C3C2)c1
InChIKey: LRIPUEDJVVDPKW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.36, ALogP 2.56, HBA 5, HBD 1, PSA 84.3, QED 0.79
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)C4CCCCC4)C3C2)c1
InChIKey: DXIVVDJFDWAREB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.51, ALogP 1.52, HBA 5, HBD 1, PSA 84.3, QED 0.86
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H]3CC[C@@H](NC(=O)c4ccc(Cl)cc4Cl)[C@H]3C2)c1
InChIKey: JQITVZJQQZTOCV-DIOULYMOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 443.36, ALogP 2.56, HBA 5, HBD 1, PSA 84.3, QED 0.79
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3CC[C@H](NC(=O)c4ccc(Cl)cc4Cl)[C@@H]3C2)c1
InChIKey: JQITVZJQQZTOCV-PEYYIBSZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.36, ALogP 2.56, HBA 5, HBD 1, PSA 84.3, QED 0.79
Compound (SMILES): CCCS(=O)(=O)N1CC(C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc2)C1
InChIKey: YWPDEJOQYNUKLM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.38, ALogP 4.14, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc2)CC1
InChIKey: PWYFLQOFYFQAOU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.43, ALogP 4.92, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC(C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccc3)C2)c1
InChIKey: OCMGCUISKPXIGY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.39, ALogP 3.52, HBA 5, HBD 1, PSA 84.3, QED 0.59
Compound (SMILES): CCCc1nc2cc(C(=O)NC(CC)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RBFIFIGKUWMOSA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 531.66, ALogP 7.28, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(CC)c3ccccc3)cc2n1C
InChIKey: KEDCDYJNIWOZOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 544.7, ALogP 7.97, HBA 3, HBD 2, PSA 71.33, QED 0.19
Compound (SMILES): CCCc1[nH]c2cc(C(=O)NC(CC)c3ccccc3)ccc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ZSCMQESHVHEFHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 530.67, ALogP 7.96, HBA 2, HBD 3, PSA 82.19, QED 0.17
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cc(C(=O)NC(CC)c3ccccc3)ccc2n1OC
InChIKey: WBYXTLLOSMQQLU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha expressed in CV-1 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.69, ALogP 7.49, HBA 4, HBD 2, PSA 80.56, QED 0.18
Compound (SMILES): CCCc1[nH]c2ccc(C(=O)NC(CC)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: HQQXSUYKGASMSB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha expressed in CV-1 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.67, ALogP 7.96, HBA 2, HBD 3, PSA 82.19, QED 0.17
Compound (SMILES): CCCc1nn2ccc(C(=O)NC(CC)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: SXSCBQOACQHSSW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta expressed in CV-1 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.66, ALogP 7.12, HBA 4, HBD 2, PSA 83.7, QED 0.2
Compound (SMILES): CCCc1nn2ccc(-c3nc4ccccc4n3CCC)cc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: MQQYKWVMSLKOLR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta expressed in CV-1 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.66, ALogP 7.67, HBA 5, HBD 1, PSA 72.42, QED 0.21
Compound (SMILES): CCCc1nn2ccc(-c3nc4ccccc4n3CCC)cc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QQDQFMDOSNUTKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta expressed in CV-1 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.69, ALogP 7.15, HBA 7, HBD 1, PSA 89.58, QED 0.21
Compound (SMILES): CCCn1nc2ccc(C(=O)NC(CC)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: HXPLAMBXLGASEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta expressed in CV-1 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.66, ALogP 7.28, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CCCc1nn2ccc(C(=O)NC(CC)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NYTRIMDNZMDDMC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta expressed in CV-1 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.69, ALogP 6.61, HBA 6, HBD 2, PSA 100.86, QED 0.2
Compound (SMILES): CCCCn1c(-c2ccc3nn(CCC)c(Cc4ccc(-c5ccccc5C(=O)O)cc4)c3c2)nc2ccccc21
InChIKey: GNXIZFQKYVDFSR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta expressed in CV-1 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.68, ALogP 8.22, HBA 5, HBD 1, PSA 72.94, QED 0.19
Compound (SMILES): CCCCn1c(-c2ccc3nn(CCC)c(Cc4ccc(-c5ccccc5-c5nn[nH]n5)cc4)c3c2)nc2ccccc21
InChIKey: XRXMDDDFTLKJHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta expressed in CV-1 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 7.7, HBA 7, HBD 1, PSA 90.1, QED 0.18
Compound (SMILES): Cn1cncc1C(C)(O)[C@@]12C[C@@H]1c1cccnc1[C@@H](N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc12
InChIKey: JINSQACWIAVMPU-LRDBEBDHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 550.1, ALogP 4.76, HBA 7, HBD 1, PSA 83.72, QED 0.51
Compound (SMILES): Cn1cncc1C(C)(O)[C@]12C[C@H]1c1cccnc1[C@@H](N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc12
InChIKey: JINSQACWIAVMPU-ITAHOCTGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 > 18 nM (pChEMBL 7.744999885559082)
Descriptors: MW 550.1, ALogP 4.76, HBA 7, HBD 1, PSA 83.72, QED 0.51
Compound (SMILES): Cn1cncc1C(=O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: WKBXBIQWDYKVIC-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 > 18 nM (pChEMBL 7.744999885559082)
Descriptors: MW 520.03, ALogP 4.85, HBA 7, HBD 0, PSA 80.56, QED 0.46
Compound (SMILES): Cn1cncc1C(C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: BAHABGBETCGAQD-QUWDGAPNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 536.08, ALogP 4.87, HBA 7, HBD 1, PSA 83.72, QED 0.51
Compound (SMILES): CCC(O)(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIKey: SWVWFVRGBYSYCX-CEBUJLNPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.1, ALogP 5.26, HBA 7, HBD 1, PSA 83.72, QED 0.48
Compound (SMILES): Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: BAHABGBETCGAQD-WNJJXGMVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 536.08, ALogP 4.87, HBA 7, HBD 1, PSA 83.72, QED 0.51
Compound (SMILES): Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIKey: DJZAMXRHXDPZOJ-CDZUIXILSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 580.09, ALogP 5.04, HBA 7, HBD 2, PSA 110.31, QED 0.35
Compound (SMILES): Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(N)=O)CC2)c2ccc(Cl)cc21
InChIKey: HQRMLYBYQCBWRT-ZCYQVOJMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 478.98, ALogP 3.02, HBA 6, HBD 2, PSA 100.51, QED 0.6
Compound (SMILES): Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21
InChIKey: HGGZKXBVGGKUJC-SMCANUKXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 561.13, ALogP 4.98, HBA 6, HBD 2, PSA 86.52, QED 0.47
Compound (SMILES): Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: VRUOPFISMXRWIS-WNJJXGMVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 535.09, ALogP 4.45, HBA 6, HBD 2, PSA 86.52, QED 0.52
Compound (SMILES): CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C([C@](C)(O)c3cncn3C)=Cc3cccnc32)CC1
InChIKey: YYDYJITZGLMMFM-XCZPVHLTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 522.05, ALogP 4.48, HBA 7, HBD 1, PSA 83.72, QED 0.54
Compound (SMILES): Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCCCC3)CC2)c2ccc(Cl)cc21
InChIKey: WBCIUSMPAYCADE-SMCANUKXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 562.11, ALogP 5.41, HBA 7, HBD 1, PSA 83.72, QED 0.46
Compound (SMILES): Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3(C)CCCCC3)CC2)c2ccc(Cl)cc21
InChIKey: TWXSHNQCPSUCSH-NYDCQLBNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 576.14, ALogP 5.8, HBA 7, HBD 1, PSA 83.72, QED 0.42
Compound (SMILES): Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCCC3)CC2)c2ccc(Cl)cc21
InChIKey: TYNOFQUWLFNSFL-JDXGNMNLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 548.09, ALogP 5.02, HBA 7, HBD 1, PSA 83.72, QED 0.49
Compound (SMILES): Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: BAHABGBETCGAQD-LITSAYRRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 536.08, ALogP 4.87, HBA 7, HBD 1, PSA 83.72, QED 0.51
Compound (SMILES): Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIKey: DJZAMXRHXDPZOJ-XDFJSJKPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 580.09, ALogP 5.04, HBA 7, HBD 2, PSA 110.31, QED 0.35
Compound (SMILES): Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(N)=O)CC2)c2ccc(Cl)cc21
InChIKey: HQRMLYBYQCBWRT-UKILVPOCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 478.98, ALogP 3.02, HBA 6, HBD 2, PSA 100.51, QED 0.6
Compound (SMILES): Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21
InChIKey: HGGZKXBVGGKUJC-IGYGKHONSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 561.13, ALogP 4.98, HBA 6, HBD 2, PSA 86.52, QED 0.47
Compound (SMILES): Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: VRUOPFISMXRWIS-LITSAYRRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 535.09, ALogP 4.45, HBA 6, HBD 2, PSA 86.52, QED 0.52
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C3COC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: KHIGGGCCVIRUQD-LCRJLXSUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 524.58, ALogP 1.86, HBA 7, HBD 1, PSA 76.16, QED 0.63
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(c3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: YKIBGXJWZQFGCV-NYVIBIJCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 544.62, ALogP 3.66, HBA 6, HBD 1, PSA 66.93, QED 0.62
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(c3nccs3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: DZXOOYSFVJTDQH-VXHAEUKXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 551.64, ALogP 3.12, HBA 8, HBD 1, PSA 79.82, QED 0.61
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(c3ncccn3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: NZESSOWCFRGXLK-YRURBQNNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 546.59, ALogP 2.45, HBA 8, HBD 1, PSA 92.71, QED 0.61
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(C)=O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: GWJQKCCJHXUFOR-BNNBCVFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.56, ALogP 2.01, HBA 6, HBD 1, PSA 84, QED 0.67
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)/C=C/c3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: YERUGZMUTOOIMT-NHRRVRGUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 598.67, ALogP 3.7, HBA 6, HBD 1, PSA 84, QED 0.51
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)/C=C/C(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: RBPWWKWEALRORD-WHRGNPDBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 578.68, ALogP 3.59, HBA 6, HBD 1, PSA 84, QED 0.54
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)C#CC3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: XZFMIXOYYQQSNY-CRLZEWBKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 560.62, ALogP 2.4, HBA 6, HBD 1, PSA 84, QED 0.57
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)CCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: DJUIYVXFWSULEG-XLKBSGHASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 600.68, ALogP 3.62, HBA 6, HBD 1, PSA 84, QED 0.52
Compound (SMILES): Cc1cccc(CN2CCC3(CC2)C(=O)N(c2ccc(-c4ccccc4)cc2)c2ccc(C(=O)O)cc23)n1
InChIKey: OHELAUABQBPPGI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full length PHD2 (unknown origin) expressed in Sf9 cells using HIF-1alpha peptide as substrate preincubated for 30 mins followed by substrate addition measured after 2 hrs by HTRF assay in presence of 2-oxoglutarate
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 503.6, ALogP 5.97, HBA 4, HBD 1, PSA 73.74, QED 0.36
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccc(F)cc2n(Cc2ccccc2Cl)c1=O
InChIKey: SDQUBUCRAGZTDH-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of 6His-tagged PHD3 (1 to 239) (unknown origin)-mediated Cy5CODD hydroxylation expressed in Escherichia coli after 30 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.78, ALogP 2.36, HBA 5, HBD 3, PSA 108.63, QED 0.6
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)c(C(=O)NCC(=O)O)c(O)n(Cc2ccccc2)c1=O
InChIKey: UEOZAJMNEFXOAC-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 in human Hep3B cells assessed as stimulation of EPO release after 48 hrs by ELISA
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.41, ALogP 0.5, HBA 8, HBD 3, PSA 154.42, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(-c3c(Cl)cccc3Cl)nc(O)c(C(=O)NCC(=O)O)c2=O)cc1
InChIKey: OPDUTTZPMJDPDW-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 in human Hep3B cells assessed as stimulation of EPO release after 48 hrs by ELISA
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 504.37, ALogP 4.08, HBA 6, HBD 3, PSA 121.52, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)c(O)c(C(=O)NCC(=O)O)c2=O)cc1
InChIKey: LLBJXUHJYDBXSZ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 in human Hep3B cells assessed as stimulation of EPO release after 48 hrs by ELISA
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 469.93, ALogP 3.43, HBA 6, HBD 3, PSA 121.52, QED 0.51
Compound (SMILES): O=C(O)CNC(=O)c1c(O)n2ccccc2nc1=O
InChIKey: PCDZHLFMSCQCTD-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 in human Hep3B cells assessed as stimulation of EPO release after 48 hrs by ELISA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.21, ALogP -0.79, HBA 6, HBD 3, PSA 121, QED 0.67
Compound (SMILES): Cc1c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc2ccccc2)c1C
InChIKey: HMAUHOQJEUNTGR-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 in human Hep3B cells assessed as stimulation of EPO release after 48 hrs by ELISA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 1.03, HBA 5, HBD 3, PSA 108.63, QED 0.76
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c(C(=O)NCc2ccccc2)cn(Cc2ccccc2)c1=O
InChIKey: KLZXBHCWAHDHCC-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 in human Hep3B cells assessed as stimulation of EPO release after 48 hrs by ELISA
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 435.44, ALogP 1.35, HBA 6, HBD 4, PSA 137.73, QED 0.42
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c(C(=O)NCc2ccccc2)c(O)n(Cc2ccccc2)c1=O
InChIKey: UXTVXZCTMMWIBT-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 in human Hep3B cells assessed as stimulation of EPO release after 48 hrs by ELISA
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 451.44, ALogP 1.05, HBA 7, HBD 5, PSA 157.96, QED 0.34
Compound (SMILES): O=C(O)CNC(=O)c1c(O)ccc2cc(-c3ccccc3)cnc12
InChIKey: RDBDVTSVIUFUID-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of 6His-tagged PHD3 (1 to 239) (unknown origin)-mediated Cy5CODD hydroxylation expressed in Escherichia coli preincubated for 3 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 322.32, ALogP 2.42, HBA 4, HBD 3, PSA 99.52, QED 0.68
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c(-c2cccnc2)cc2nccnc12
InChIKey: ITVGWFTXIHDZNQ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of 6His-tagged PHD3 (1 to 239) (unknown origin)-mediated Cy5CODD hydroxylation expressed in Escherichia coli preincubated for 3 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 324.3, ALogP 1.21, HBA 6, HBD 3, PSA 125.3, QED 0.66
Compound (SMILES): O=C(O)CNC(=O)c1c2ncn(Cc3ccccc3)c2cc2c1ncn2Cc1ccccc1
InChIKey: IVMFYFMJELYHAU-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of 6His-tagged PHD3 (1 to 239) (unknown origin)-mediated Cy5CODD hydroxylation expressed in Escherichia coli preincubated for 3 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.48, ALogP 3.3, HBA 6, HBD 2, PSA 102.04, QED 0.41
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c(Br)cc2c1ncn2Cc1ccccc1
InChIKey: FAZKYZZMYJHLOX-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of 6His-tagged PHD3 (1 to 239) (unknown origin)-mediated Cy5CODD hydroxylation expressed in Escherichia coli preincubated for 3 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 404.22, ALogP 2.37, HBA 5, HBD 3, PSA 104.45, QED 0.61
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccc(Cl)cc4)sc3c2=O)nc1OC
InChIKey: WQCGQOGFMYLPHX-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of 6His-tagged PHD3 (1 to 239) (unknown origin)-mediated Cy5CODD hydroxylation expressed in Escherichia coli preincubated for 3 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.98, ALogP 4.11, HBA 8, HBD 2, PSA 98.24, QED 0.4
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3sc(C(=O)NCc4ccc(Cl)cc4)c(C)c3c2=O)nc1OC
InChIKey: HZQCGHUXTQUDJR-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of 6His-tagged PHD3 (1 to 239) (unknown origin)-mediated Cy5CODD hydroxylation expressed in Escherichia coli preincubated for 3 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 503.01, ALogP 4.41, HBA 8, HBD 2, PSA 98.24, QED 0.38
Compound (SMILES): COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCc4ccc5c(c4)OCO5)sc3c2=O)nc1OC
InChIKey: MIPRDIGWLQIILM-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of 6His-tagged PHD3 (1 to 239) (unknown origin)-mediated Cy5CODD hydroxylation expressed in Escherichia coli preincubated for 3 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 482.47, ALogP 1.81, HBA 10, HBD 2, PSA 133.77, QED 0.43
Compound (SMILES): COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCc4ccc(Cl)cc4)ncc3c2=O)nc1OC
InChIKey: ILZDNUBTQYUFQC-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of 6His-tagged PHD3 (1 to 239) (unknown origin)-mediated Cy5CODD hydroxylation expressed in Escherichia coli preincubated for 3 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.87, ALogP 2.07, HBA 8, HBD 2, PSA 128.2, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2ccn(Cc3ccc(Cl)cc3)c(=O)c2O)CC1
InChIKey: UPJZLOCUUOIMNC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in HEK293 cells assessed as VEGF release by immunoassay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 433.94, ALogP 3.31, HBA 6, HBD 1, PSA 75.01, QED 0.8
Compound (SMILES): Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2ccc(Br)cc21
InChIKey: HGAGTLBOGDXJGA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using P564 HIFlalpha as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by [14C]2-OG assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 355.14, ALogP 0.82, HBA 5, HBD 3, PSA 108.63, QED 0.76
Compound (SMILES): Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2sccc21
InChIKey: WOUZLOXSSVBSGK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using P564 HIFlalpha as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 282.28, ALogP 0.12, HBA 6, HBD 3, PSA 108.63, QED 0.74
Compound (SMILES): Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2ccc(-c3cccnc3)nc21
InChIKey: WSKFHFKKXWLVSR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using P564 HIFlalpha as substrate after 1 hr by TR-FRET assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 354.32, ALogP 0.52, HBA 7, HBD 3, PSA 134.41, QED 0.62
Compound (SMILES): Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cnc(-c3ccccc3F)nc21
InChIKey: AWDNMFGPRPQSTI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using P564 HIFlalpha as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 372.31, ALogP 0.65, HBA 7, HBD 3, PSA 134.41, QED 0.61
Compound (SMILES): O=C(O)CNC(=O)C1=C(O)c2ccc(Cl)cc2C2(CCOCC2)C1=O
InChIKey: FSHAFUDBARGFSJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using P564 HIFlalpha as substrate after 1 hr by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 365.77, ALogP 1.44, HBA 5, HBD 3, PSA 112.93, QED 0.7
Compound (SMILES): O=C(O)CCC(=O)C1=C(O)c2ccc(Cl)cc2C2(CCOCC2)C1=O
InChIKey: LBAGNNZVWDTEJJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using P564 HIFlalpha as substrate after 1 hr by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 364.78, ALogP 2.67, HBA 5, HBD 2, PSA 100.9, QED 0.8
Compound (SMILES): O=C(O)CNC(=O)C1=C(O)c2ccccc2C1=O
InChIKey: JTRHHEIERQGJFY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using P564 HIFlalpha as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 247.21, ALogP 0.35, HBA 4, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): Cn1c(=O)c(C(=O)CCC(=O)O)c(O)c2ccc(Br)cc21
InChIKey: GZQNECCMESWBBW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using P564 HIFlalpha as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by [14C]2-OG assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 354.16, ALogP 2.05, HBA 5, HBD 2, PSA 96.6, QED 0.82
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2cc(Cl)cnc2n(Cc2ccc(C(F)(F)F)nc2)c1=O
InChIKey: CYJHUVHEMIOHMC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full length PHD2 (unknown origin) expressed in Sf9 cells using HIF-1alpha peptide as substrate preincubated for 30 mins followed by substrate addition measured after 2 hrs by HTRF assay in presence of 2-oxoglutarate
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 456.76, ALogP 2.03, HBA 7, HBD 3, PSA 134.41, QED 0.53
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(CC3Cc4ccccc4C3)c1=O)COC2
InChIKey: CINVDLHZDYVPKW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full length PHD2 (unknown origin) expressed in Sf9 cells using HIF-1alpha peptide as substrate preincubated for 30 mins followed by substrate addition measured after 2 hrs by HTRF assay in presence of 2-oxoglutarate
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 384.39, ALogP 0.81, HBA 6, HBD 3, PSA 117.86, QED 0.7
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CSC2
InChIKey: NXXHALTVHDSKSV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full length PHD2 (unknown origin) expressed in Sf9 cells using HIF-1alpha peptide as substrate preincubated for 30 mins followed by substrate addition measured after 2 hrs by HTRF assay in presence of 2-oxoglutarate
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 428.39, ALogP 2.18, HBA 6, HBD 3, PSA 108.63, QED 0.67
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CN(C(=O)C1CC1)C2
InChIKey: BJSHLUITJJICLZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full length PHD2 (unknown origin) expressed in Sf9 cells using HIF-1alpha peptide as substrate preincubated for 30 mins followed by substrate addition measured after 2 hrs by HTRF assay in presence of 2-oxoglutarate
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 479.41, ALogP 1.69, HBA 6, HBD 3, PSA 128.94, QED 0.58
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cnc(-n2cccn2)nc1O
InChIKey: VGOWQMKHVULTGQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full length PHD2 (unknown origin) expressed in Sf9 cells using HIF-1alpha peptide as substrate preincubated for 30 mins followed by substrate addition measured after 2 hrs by HTRF assay in presence of 2-oxoglutarate
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 345.36, ALogP 2.7, HBA 6, HBD 2, PSA 92.93, QED 0.59
Compound (SMILES): O=C(O)c1cnn(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1
InChIKey: FXHHASJVTYRJHH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.65, ALogP 3, HBA 5, HBD 2, PSA 93.03, QED 0.76
Compound (SMILES): Cc1ccccc1-c1ccc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c2c1
InChIKey: JXDODMNRELBPSL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 417) (unknown origin) using HIF-1alpha peptide as substrate assessed as 2-Oxoglutarate conversion to succinic acid by beta counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 346.35, ALogP 2.78, HBA 5, HBD 2, PSA 100.87, QED 0.59
Compound (SMILES): O=C(O)c1cnn(-c2nc(N3CCCC3)c3cc(Oc4ccc(Cl)cc4)ccc3n2)c1
InChIKey: YEHGRYMGRBBRMA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 417) (unknown origin) using HIF-1alpha peptide as substrate assessed as 2-Oxoglutarate conversion to succinic acid preincubated for 30 mins followed by substrate addition measured after 30 mins by beta counting analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.87, ALogP 4.56, HBA 7, HBD 1, PSA 93.37, QED 0.49
Compound (SMILES): O=C(O)CNC(=O)c1c(O)cc(-c2cc(F)cc(Cl)c2)c2ncnn12
InChIKey: NSWIMHDENMPUEN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 expressed in Sf9 cells using HIF-1alpha peptide as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.72, ALogP 1.71, HBA 6, HBD 3, PSA 116.82, QED 0.65
Compound (SMILES): N#Cc1cn(-c2c[nH]n(-c3cc(N4CC(F)(F)C4)ncn3)c2=O)nn1
InChIKey: JFIYEJVZMQCXMF-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: In Vitro Inhibition Assay: In vitro tests for determination of the activity and selectivity of HIF prolyl 4-hydroxylase inhibitors. Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.27, ALogP -0.14, HBA 9, HBD 1, PSA 121.31, QED 0.7
Compound (SMILES): O=C1NC(=S)N/C1=C1\C(=O)N(Cc2ccccc2Cl)c2ccccc21
InChIKey: ILQYBUPMAGOCGG-PFONDFGASA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of full-length ZAP70 (unknown origin) by radioactive ATP method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 369.83, ALogP 2.6, HBA 3, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): O=C1Nc2ccc3c(oc4ccccc43)c2/C1=N/Nc1ccncc1
InChIKey: MOPDJAFDQOXVKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radioactive ATP method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 328.33, ALogP 3.75, HBA 5, HBD 2, PSA 79.52, QED 0.55
Compound (SMILES): O=C1Nc2ccccc2/C1=C(\c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: BYDKQRGWKQKJBI-VXPUYCOJSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) by radioactive ATP method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 4.47, HBA 2, HBD 2, PSA 57.78, QED 0.53
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccccc2Cl)o1
InChIKey: IJEIOYCUDMECBQ-FOWTUZBSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radioactive ATP method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 364.79, ALogP 4.06, HBA 3, HBD 1, PSA 62.55, QED 0.56
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)ccc1OCc1ccccc1
InChIKey: NZUZATUYJGLCBX-ZHZULCJRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radioactive ATP method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 404.85, ALogP 4.38, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CCOc1ccc(Nc2nc(N)c(C(=O)c3cccc(OC)c3)s2)cc1
InChIKey: GJSIZXPBOPJIGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of full-length ZAP70 (unknown origin) by radioactive ATP method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 369.45, ALogP 4.11, HBA 7, HBD 2, PSA 86.47, QED 0.61
Compound (SMILES): COc1ccc(Nc2nc(N3CCOCC3)c3nc[nH]c3n2)cc1OC
InChIKey: HQTWCSJFLUYOJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radioactive ATP method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 356.39, ALogP 1.95, HBA 8, HBD 2, PSA 97.42, QED 0.72
Compound (SMILES): O=c1[nH]c2ccc(S(=O)(=O)NC3CC3)cc2c2ccccc12
InChIKey: KEFYBASIVSRIRL-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.37, ALogP 2.12, HBA 3, HBD 2, PSA 79.03, QED 0.73
Compound (SMILES): COC(=O)C(CCCN1CC=C(c2ccccc2OC)CC1)(c1ccc(Br)cc1)C(C)C
InChIKey: VJNSKFRRVHJJRE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp method
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 500.48, ALogP 6.09, HBA 4, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): COC(=O)C(CCCN1CCC(c2ccccc2OC)CC1)(c1ccc(Br)cc1)C(C)C
InChIKey: LALUMVWWVOZFGT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 502.49, ALogP 6.18, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): CC(C)C1CN(Cc2ccccc2)c2ccccc2CN1C(=O)Nc1cccc(N2CCOCC2)c1
InChIKey: WDOGYIAVCDBKED-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 484.64, ALogP 5.6, HBA 4, HBD 1, PSA 48.05, QED 0.51
Compound (SMILES): CC(=O)N1Cc2ccccc2N(Cc2ccccc2)CC1C(C)C
InChIKey: JZOMOBOFDPCHDE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 322.45, ALogP 4.08, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C(Cc1cccc(Oc2cccnc2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: RCEVCKONESQKAY-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 428.41, ALogP 4.28, HBA 5, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): O=C(Cc1cccc(Oc2ccncc2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: JNGVFVJHAOALEZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 428.41, ALogP 4.28, HBA 5, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1ccc(Oc2cccc(CC(=O)N3CCNc4nc(C(F)(F)F)ccc4C3)c2)cn1
InChIKey: WJQXUKQOWMYKLY-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 442.44, ALogP 4.59, HBA 5, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): COc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3C2)c1
InChIKey: NCHSCIFTBQDTOS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 1781 nM (pChEMBL 5.75)
Descriptors: MW 365.36, ALogP 3.11, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): CCOc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3C2)c1
InChIKey: ZXAOZEPFLLAHTI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 1208 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.38, ALogP 3.5, HBA 4, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3C2)c1
InChIKey: VNXGKMYNLLQGSI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 393.41, ALogP 3.88, HBA 4, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): CCCCOc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3C2)c1
InChIKey: CUIIMTOHWFLGKE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 407.44, ALogP 4.28, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): CC(C)COc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3C2)c1
InChIKey: ORORYCAKVYGIBU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.44, ALogP 4.13, HBA 4, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): CC(C)(C)COc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3C2)c1
InChIKey: IMAASOWDRHBKJH-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.46, ALogP 4.52, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(Cc1cccc(OC2CCCC2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: XTUIMASVNDINAN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.45, ALogP 4.42, HBA 4, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): O=C(Cc1cccc(OC2CCCCC2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: LMLKGHIEKWIAHV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 433.47, ALogP 4.81, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): O=C(Cc1cccc(Oc2ccccc2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1CO
InChIKey: OYEVKWLJQNICPD-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 457.45, ALogP 4.42, HBA 5, HBD 2, PSA 74.69, QED 0.59
Compound (SMILES): O=C(O)C1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(Oc2ccccc2)c1
InChIKey: DNDLCIYZNCLEGT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 471.44, ALogP 4.52, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): O=C(Cc1cccc(Oc2ccccc2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1CCO
InChIKey: UIVPJNVREKKUEL-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.48, ALogP 4.81, HBA 5, HBD 2, PSA 74.69, QED 0.54