lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(S(C)(=O)=O)cc4)cc3C)CC2)nc1
InChIKey: SJBLFUBVCAJLFO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 482.61, ALogP 3.34, HBA 8, HBD 0, PSA 94.39, QED 0.51
Compound (SMILES): CCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(S(C)(=O)=O)cc4)cc3-c3ccccc3)CC2)nc1
InChIKey: KQIQUYSSCBVNGS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.7, HBA 8, HBD 0, PSA 94.39, QED 0.32
Compound (SMILES): CCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(S(C)(=O)=O)cc4)cc3C#N)CC2)nc1
InChIKey: UUXXUSYRAQKBGA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.59, ALogP 2.9, HBA 9, HBD 0, PSA 118.18, QED 0.49
Compound (SMILES): CCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(S(C)(=O)=O)cc4)cc3Cl)CC2)nc1
InChIKey: MOFABLNTDPJUES-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.02, ALogP 3.68, HBA 8, HBD 0, PSA 94.39, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(C(F)(F)F)cn4)CC3)cc2=O)cc1
InChIKey: ZORUENBHFGGTTG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.94, ALogP 3.75, HBA 8, HBD 0, PSA 94.39, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(C(F)(F)F)cn4)CC3)cc2=O)c(F)c1
InChIKey: WKEJRHJWGORADX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 546.93, ALogP 3.89, HBA 8, HBD 0, PSA 94.39, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(C(F)(F)F)cn4)CC3)cc2=O)cc1F
InChIKey: QUKGFPUNFKSRAB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 546.93, ALogP 3.89, HBA 8, HBD 0, PSA 94.39, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)cc1
InChIKey: JMZTWAYVDHTNRM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 495.39, ALogP 3.39, HBA 8, HBD 0, PSA 94.39, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)cc1F
InChIKey: PQHYXVGPFDSKEU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.38, ALogP 3.52, HBA 8, HBD 0, PSA 94.39, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)c(F)c1
InChIKey: OGIAVRWXUPYGGC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 513.38, ALogP 3.52, HBA 8, HBD 0, PSA 94.39, QED 0.52
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(C(=O)NCCc4ccccc4)cc3CSC(C)(C)C)c2n1
InChIKey: WFPDPAGVOPGKSJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 515.68, ALogP 5.97, HBA 5, HBD 2, PSA 84.22, QED 0.29
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1Cn1c(C)nnc1C1CC1
InChIKey: SPLBIWQRJNFCJW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 445.44, ALogP 4.83, HBA 5, HBD 1, PSA 77.24, QED 0.56
Compound (SMILES): CCCc1nc2ccccc2n1Cc1ccccc1-n1cc(CC(=O)O)c2ccc(C)nc21
InChIKey: AGSLQKASGQXKNJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 438.53, ALogP 5.31, HBA 5, HBD 1, PSA 72.94, QED 0.37
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(F)cc3Cc3c(C)cnn3C)c2n1
InChIKey: OILHIYUDICSITC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.43, ALogP 3.73, HBA 5, HBD 1, PSA 72.94, QED 0.56
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(F)cc3Cc3c(C)noc3C)c2n1
InChIKey: HVSDALILRLCKRH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.42, ALogP 4.3, HBA 5, HBD 1, PSA 81.15, QED 0.55
Compound (SMILES): Cc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cn2c(C)nnc2C)c1
InChIKey: ANPDRIIKKDXHFX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 389.46, ALogP 3.53, HBA 6, HBD 1, PSA 85.83, QED 0.56
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(C)=O
InChIKey: BJKSBAOLZRDEBA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.43, ALogP 4.35, HBA 4, HBD 1, PSA 75.43, QED 0.63
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccccc3Cn3ccnn3)c2n1
InChIKey: YXXWYWNCMGKWSI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 347.38, ALogP 2.6, HBA 6, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): Cc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cn2nncc2C)c1
InChIKey: JKVCLGBXNKAWEQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.43, ALogP 3.22, HBA 6, HBD 1, PSA 85.83, QED 0.58
Compound (SMILES): O=C(O)Cn1cc(-c2ccc(C(F)(F)F)cc2Cc2ocnc2C2CC2)c2cc(F)ccc21
InChIKey: QVJZRUSZWHMACE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 458.41, ALogP 6.01, HBA 4, HBD 1, PSA 68.26, QED 0.36
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccccc3Cn3ccnc3)c2n1
InChIKey: CPHHAHUHCGGASX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 346.39, ALogP 3.21, HBA 5, HBD 1, PSA 72.94, QED 0.6
Compound (SMILES): Cc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cn2ccnc2C)c1
InChIKey: FRECLKUSNINBOF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.44, ALogP 3.82, HBA 5, HBD 1, PSA 72.94, QED 0.58
Compound (SMILES): Cc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cn2ccnc2-c2ccccc2)c1
InChIKey: OVSDAAMBOIBHFX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.52, ALogP 5.18, HBA 5, HBD 1, PSA 72.94, QED 0.4
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cc3cncnc3)c2n1
InChIKey: AIWCYXGPEABPFB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.85, ALogP 4, HBA 5, HBD 1, PSA 80.9, QED 0.55
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cc3cncnc3C(C)C)c2n1
InChIKey: SUBYIWLIPQAGPX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 434.93, ALogP 5.12, HBA 5, HBD 1, PSA 80.9, QED 0.46
Compound (SMILES): Cc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cc2ccnn2Cc2ccccc2)c1
InChIKey: BTFPEUMPTHNIMV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.54, ALogP 5.11, HBA 5, HBD 1, PSA 72.94, QED 0.37
Compound (SMILES): Cc1cnn(C)c1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(F)cc12
InChIKey: JLUPAVHBKDOPMU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 445.42, ALogP 5.18, HBA 4, HBD 1, PSA 60.05, QED 0.43
Compound (SMILES): Cc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cc2c(C)cnn2CC2CC2)c1
InChIKey: GDJQVMNEEDRUGT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 72.94, QED 0.46
Compound (SMILES): Cc1ccc(-n2cc(CC(=O)O)c3ccc(Cc4ccccc4)nc32)c(Cn2c(C)nnc2C)c1
InChIKey: QSQCUKNMDYDIFJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 465.56, ALogP 4.81, HBA 6, HBD 1, PSA 85.83, QED 0.37
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cn3c(C)nnc3C3CC3)c2n1
InChIKey: KHDXCFXYTOEUKJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 435.92, ALogP 4.44, HBA 6, HBD 1, PSA 85.83, QED 0.48
Compound (SMILES): Cc1nnc(C2CC2)n1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(F)cc12
InChIKey: BNFFSBRTQJTCHO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 472.44, ALogP 5.38, HBA 5, HBD 1, PSA 72.94, QED 0.38
Compound (SMILES): Cc1nnc(C2CC2)n1Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(F)cc21
InChIKey: ZRSQLNNIMSXTJX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 472.44, ALogP 5.24, HBA 5, HBD 1, PSA 72.94, QED 0.39
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cn3c(C)nnc3Cc3ccccc3)c2n1
InChIKey: NGLFPHQCSSWIRP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.98, ALogP 5.15, HBA 6, HBD 1, PSA 85.83, QED 0.34
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cn3c(C)nnc3CCc3ccccc3)c2n1
InChIKey: YBKQORIHYVWHHC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 500, ALogP 5.35, HBA 6, HBD 1, PSA 85.83, QED 0.31
Compound (SMILES): Cc1ccc2c(n1)c(-c1ccc(C(F)(F)F)cc1Cc1c(C)noc1C)cn2CC(=O)O
InChIKey: OQAZIFHJKWOHPD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 443.43, ALogP 5.31, HBA 5, HBD 1, PSA 81.15, QED 0.45
Compound (SMILES): Cc1noc(C)c1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(F)cc12
InChIKey: VUBZCRNUBWSKIT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.4, ALogP 5.75, HBA 4, HBD 1, PSA 68.26, QED 0.4
Compound (SMILES): Cc1noc(C2CC2)c1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(F)cc12
InChIKey: PPESAFJMUNSOND-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 472.44, ALogP 6.32, HBA 4, HBD 1, PSA 68.26, QED 0.33
Compound (SMILES): Cc1noc(C2CC2)c1Cc1cc(F)ccc1-c1cn(CC(=O)O)c2ccc(C(F)(F)F)cc12
InChIKey: XNWLFEZEXPUZOU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 472.44, ALogP 6.32, HBA 4, HBD 1, PSA 68.26, QED 0.33
Compound (SMILES): Cc1ccn2c(CC(=O)O)cc(-c3ccc(C(F)(F)F)cc3Cc3c(C)noc3C3CC3)c2n1
InChIKey: TXQBIBGEWZIHCA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.46, ALogP 5.72, HBA 5, HBD 1, PSA 80.63, QED 0.39
Compound (SMILES): Cc1ccc2c(CC(=O)O)cc(-c3ccc(C(F)(F)F)cc3Cc3c(C)noc3C3CC3)n2n1
InChIKey: XIIIQMWMUNCLMZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.46, ALogP 5.72, HBA 5, HBD 1, PSA 80.63, QED 0.39
Compound (SMILES): Cc1noc(C2CC2)c1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(C(F)(F)F)nc12
InChIKey: VSNWUKCJBLFZGE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 523.43, ALogP 6.59, HBA 5, HBD 1, PSA 81.15, QED 0.29
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(F)cc3Cc3c(C)noc3C3CC3)c2n1
InChIKey: CAHPLJUPJCDVBF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.46, ALogP 4.86, HBA 5, HBD 1, PSA 81.15, QED 0.48
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(C(F)(F)F)cc3Cc3c(C)noc3C3CC3)c2n1
InChIKey: ZTHGWRDUAKBSLY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.46, ALogP 5.74, HBA 5, HBD 1, PSA 81.15, QED 0.39
Compound (SMILES): Cc1noc(C2CC2)c1Cc1cc(Cl)ccc1-n1cc(CC(=O)O)c2ccc(Cc3ccccc3)nc21
InChIKey: PYWCNWSIWXMPPB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 512.01, ALogP 6.66, HBA 5, HBD 1, PSA 81.15, QED 0.25
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(C(F)(F)F)cc3Cc3c(C4CC4)noc3C3CC3)c2n1
InChIKey: DSJVCGJOOAAPJR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.5, ALogP 6.31, HBA 5, HBD 1, PSA 81.15, QED 0.32
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cc3c(C4CC4)noc3C3CC3)c2n1
InChIKey: BRLNZTKWJHFESP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.95, ALogP 5.95, HBA 5, HBD 1, PSA 81.15, QED 0.37
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cc3c(C)noc3Cc3ccccc3)c2n1
InChIKey: RSWFCTDJAQYGOJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 485.97, ALogP 6.09, HBA 5, HBD 1, PSA 81.15, QED 0.3
Compound (SMILES): Cc1c(-c2cccc3c2CCN(S(C)(=O)=O)C3)c2cc(F)ccc2n1CC(=O)O
InChIKey: GVSNFGIGFKPAEE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.47, ALogP 3.16, HBA 4, HBD 1, PSA 79.61, QED 0.71
Compound (SMILES): Cc1noc(C)c1-c1cccc(-c2c(C)n(CC(=O)O)c3ccc(F)cc23)c1
InChIKey: NXYHLZIGZZCLOO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.4, ALogP 5.11, HBA 4, HBD 1, PSA 68.26, QED 0.54
Compound (SMILES): CC(=O)N/C=C\c1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(NC(C)=O)O2
InChIKey: RCEWLGWTZHROAQ-FPLPWBNLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before arachidonic acid addition by fluorescence micro plate reader method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 384.39, ALogP 2.18, HBA 6, HBD 4, PSA 117.12, QED 0.6
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(N[C@H]1OC(=O)C3=C4CC(C)(C)C[C@H]4[C@@H](C)[C@@H](O)C[C@]31OC)c1ccc(=O)[nH]c1C2
InChIKey: PGQLHDFYYWDJHK-GDGPFORESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as inhibition of acetylcholine hydrolysis after 30 mins by Ellmann's method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 520.67, ALogP 4.03, HBA 6, HBD 3, PSA 100.65, QED 0.41
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(N[C@H]1OC(=O)C3=C4CC(C)(C)C[C@H]4[C@@H](C)[C@@H](O)C[C@]31O)c1ccc(=O)[nH]c1C2
InChIKey: LBHVCNVTMBHJEE-BLVABZMVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as inhibition of acetylcholine hydrolysis after 30 mins by Ellmann's method
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 506.64, ALogP 3.38, HBA 6, HBD 4, PSA 111.65, QED 0.36
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(NC1OCC3=C4CC(C)(C)C[C@H]4[C@@H](C)[C@H](O)CC31O)c1ccc(=O)[nH]c1C2
InChIKey: SJYVGYLWIJIYHJ-LIUSGKPXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as inhibition of acetylcholine hydrolysis after 30 mins by Ellmann's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 492.66, ALogP 3.85, HBA 5, HBD 4, PSA 94.58, QED 0.47
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(NC1OCC3=C4CC(C)(C)[C@H](O)[C@H]4[C@@H](C)CCC31O)c1ccc(=O)[nH]c1C2
InChIKey: OYEWBWVWUDMBPW-HSEGREMKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as inhibition of acetylcholine hydrolysis after 30 mins by Ellmann's method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 492.66, ALogP 3.85, HBA 5, HBD 4, PSA 94.58, QED 0.47
Compound (SMILES): COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1
InChIKey: NRBCHFHGWACYAH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE by Ellman method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.6, ALogP 4.81, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): CC(c1nc2ccccc2s1)N(C)C(=O)CN1CCCC1c1ccc2c(c1)OCCCO2
InChIKey: ALZPDJDXIYQUHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE by Ellman method
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 451.59, ALogP 4.81, HBA 6, HBD 0, PSA 54.9, QED 0.56
Compound (SMILES): CCn1nc(C(=O)N2CCCC2)c2c1CCC(NCCc1nc(-c3ccccc3)cs1)C2
InChIKey: MQYQVPMSXJOGNB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE by Ellman method
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 449.62, ALogP 3.95, HBA 6, HBD 1, PSA 63.05, QED 0.59
Compound (SMILES): COCCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1
InChIKey: NRBCHFHGWACYAH-JOCHJYFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE by Ellman method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.6, ALogP 4.81, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): COCCN(C[C@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1
InChIKey: NRBCHFHGWACYAH-QFIPXVFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE by Ellman method
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 442.6, ALogP 4.81, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): O=C(NO)c1ccc2c(c1)CN(Cc1ccc(-c3cccc([N+](=O)[O-])c3)o1)CC2
InChIKey: PMFDRULHDRRWFP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as tubulin acetylation after 17 to 18 hrs by cytoblot assay
Measurement: EC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 393.4, ALogP 3.53, HBA 6, HBD 2, PSA 108.85, QED 0.39
Compound (SMILES): O=C(NO)c1ccc2c(c1)C[C@@H](Nc1nccc(-c3cccnc3)n1)CC2
InChIKey: MWLFQRZKKHIDTM-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as tubulin acetylation after 17 to 18 hrs by cytoblot assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 361.4, ALogP 2.63, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): O=C(NO)c1ccc2c(c1)C[C@H](Nc1nccc(-c3cccnc3)n1)CC2
InChIKey: MWLFQRZKKHIDTM-QGZVFWFLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as tubulin acetylation after 17 to 18 hrs by cytoblot assay
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 361.4, ALogP 2.63, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): COC(=O)c1ncc2cc(OCc3ccccn3)ccc2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: SGWJKIHAJOXGJQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleotide method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 460.49, ALogP 4.69, HBA 8, HBD 0, PSA 89, QED 0.35
Compound (SMILES): COC(=O)c1nc(NCc2ccc(OC)c(Cl)c2)c2cc(OCc3ccccc3)ccc2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: MOBIWKOQUPWOAA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleotide method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 629.11, ALogP 7.57, HBA 9, HBD 1, PSA 97.37, QED 0.14
Compound (SMILES): COC(=O)c1nc(N2CCC(O)CC2)c2cc(OCc3ccccc3)ccc2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: BHLXKHQZRDJKRG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleotide method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 558.63, ALogP 5.25, HBA 9, HBD 1, PSA 99.58, QED 0.28
Compound (SMILES): COc1ccc(CNc2cc(OCc3ccccn3)ccc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIKey: PLUCZIQQCKKXCR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleotide method
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 549.02, ALogP 6.19, HBA 8, HBD 1, PSA 88.14, QED 0.21
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIKey: DJVBNZMSHDWOSI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleotide method
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 551, ALogP 4.98, HBA 10, HBD 1, PSA 113.92, QED 0.24
Compound (SMILES): COc1ccc(CN(C)c2nc(OCc3ccccn3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIKey: YCUFZNNYACOSNO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleotide method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 565.03, ALogP 5.01, HBA 10, HBD 0, PSA 105.13, QED 0.22
Compound (SMILES): COc1ccc(COc2nc(OCc3ccccn3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIKey: SDIMDWARQLNMCM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleotide method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 551.98, ALogP 4.95, HBA 10, HBD 0, PSA 111.12, QED 0.22
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccc3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIKey: AMROUIJTGDBXJX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleotide method
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 550.01, ALogP 5.59, HBA 9, HBD 1, PSA 101.03, QED 0.23
Compound (SMILES): COc1ccc(CNc2nc(OCc3ncccn3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIKey: GZTAKYUMESUPFR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleotide method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 551.99, ALogP 4.38, HBA 11, HBD 1, PSA 126.81, QED 0.25
Compound (SMILES): COCCOc1ncc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(NCc2ccc(OC)c(Cl)c2)n1
InChIKey: DWOHZVWMZVJTJI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleotide method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 517.97, ALogP 4.03, HBA 10, HBD 1, PSA 110.26, QED 0.26
Compound (SMILES): COc1ccc(CNc2nc(N(C)CCO)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIKey: KGRABSAOWJOEDI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleotide method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 516.98, ALogP 3.44, HBA 10, HBD 2, PSA 115.27, QED 0.35
Compound (SMILES): COc1ccc(CNc2nc(N3CCCCC3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIKey: LOKXLUXLHSCPNC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleotide method
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 527.02, ALogP 5, HBA 9, HBD 1, PSA 95.04, QED 0.37
Compound (SMILES): COc1ccc(CNc2nc(N3CCOCC3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIKey: GLYQVTUQRPXZIA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleotide method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 528.99, ALogP 3.84, HBA 10, HBD 1, PSA 104.27, QED 0.39
Compound (SMILES): COc1ccc(CNc2nc(N3CCOC(CO)C3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIKey: YINWCZMFZCKUES-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleotide method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 559.02, ALogP 3.21, HBA 11, HBD 2, PSA 124.5, QED 0.34
Compound (SMILES): COc1ccc(CNc2nc(N3CCc4ccccc4C3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIKey: SSEANNRQPKTRDN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleotide method
Measurement: IC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 575.07, ALogP 5.57, HBA 9, HBD 1, PSA 95.04, QED 0.24
Compound (SMILES): NNC(=O)CC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: WUXLQGUKVVFHTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB
Measurement: Ki = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 245.64, ALogP 0.8, HBA 3, HBD 3, PSA 84.22, QED 0.32
Compound (SMILES): NNC(=O)CC(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: FKXQZMHDYHWJOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB
Measurement: Ki = 22870 nM (pChEMBL 4.639999866485596)
Descriptors: MW 238.2, ALogP -0.09, HBA 5, HBD 3, PSA 127.36, QED 0.22
Compound (SMILES): NNC(=O)CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: LILNCOUKTJYKBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB
Measurement: Ki = 12480 nM (pChEMBL 4.900000095367432)
Descriptors: MW 238.2, ALogP -0.09, HBA 5, HBD 3, PSA 127.36, QED 0.22
Compound (SMILES): NNC(=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: VFFJIROOAWEDNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB
Measurement: Ki = 10790 nM (pChEMBL 4.96999979019165)
Descriptors: MW 238.2, ALogP -0.09, HBA 5, HBD 3, PSA 127.36, QED 0.22
Compound (SMILES): NNC(=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: MDDMSIGYAFCMTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB
Measurement: Ki = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 283.2, ALogP -0.18, HBA 7, HBD 3, PSA 170.5, QED 0.22
Compound (SMILES): NNC(=O)CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: WOPXPHQUGUJFPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB
Measurement: Ki = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 262.1, ALogP 1.31, HBA 3, HBD 3, PSA 84.22, QED 0.33
Compound (SMILES): NNC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: CDWTZLKDVZCXPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB
Measurement: Ki = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 262.1, ALogP 1.31, HBA 3, HBD 3, PSA 84.22, QED 0.33
Compound (SMILES): COc1ccc(OC)c(NC(=O)CC(=O)NN)c1
InChIKey: QCOHZURXHYOPSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB
Measurement: Ki = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 253.26, ALogP 0.02, HBA 5, HBD 3, PSA 102.68, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)CC(=O)NN)c(OC)c1
InChIKey: ICHLLRLIFBFYJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB
Measurement: Ki = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 253.26, ALogP 0.02, HBA 5, HBD 3, PSA 102.68, QED 0.3
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CC(=O)NN)cc1
InChIKey: QWXZGIKDFPTPGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB
Measurement: Ki = 13130 nM (pChEMBL 4.880000114440918)
Descriptors: MW 264.33, ALogP 0.85, HBA 4, HBD 3, PSA 87.46, QED 0.31
Compound (SMILES): CCCCc1ccc(NC(=O)CC(=O)NN)cc1
InChIKey: RLXWUFAYVBLGRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB
Measurement: Ki = 26510 nM (pChEMBL 4.579999923706055)
Descriptors: MW 249.31, ALogP 1.35, HBA 3, HBD 3, PSA 84.22, QED 0.31
Compound (SMILES): CCCc1ccc(NC(=O)CC(=O)NN)cc1
InChIKey: SJVWMOMPMLJKOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB
Measurement: Ki = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 235.29, ALogP 0.96, HBA 3, HBD 3, PSA 84.22, QED 0.31
Compound (SMILES): NNC(=O)CC(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIKey: IUYUGXHHCXGLOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB
Measurement: Ki = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 273.27, ALogP -0.75, HBA 5, HBD 4, PSA 138.59, QED 0.19
Compound (SMILES): NNC(=O)CC(=O)Nc1ccccc1C(=O)O
InChIKey: RDTWSCVXBKAORI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB
Measurement: Ki = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 237.22, ALogP -0.3, HBA 4, HBD 4, PSA 121.52, QED 0.25
Compound (SMILES): NNC(=O)CC(=O)NCc1ccco1
InChIKey: VJWVBRNWJVWDSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB
Measurement: Ki = 18460 nM (pChEMBL 4.730000019073486)
Descriptors: MW 197.19, ALogP -0.72, HBA 4, HBD 3, PSA 97.36, QED 0.26
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)ncc1C(=O)NCCN(C)C
InChIKey: FEAMBJAYDVWQHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 25770 nM (pChEMBL 4.590000152587891)
Descriptors: MW 454.53, ALogP 4.27, HBA 7, HBD 2, PSA 114.07, QED 0.52
Compound (SMILES): CCCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C
InChIKey: HUKJJDIFISFPGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 425.49, ALogP 5.12, HBA 6, HBD 2, PSA 110.83, QED 0.54
Compound (SMILES): COCCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C
InChIKey: WAEQWAHGMTXCRP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 11270 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.49, ALogP 4.35, HBA 7, HBD 2, PSA 120.06, QED 0.5
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)ncc1C(=O)NCC1CC1
InChIKey: QFNZKEGHPHNGRQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 437.5, ALogP 5.12, HBA 6, HBD 2, PSA 110.83, QED 0.53
Compound (SMILES): C#CCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C
InChIKey: SWIRSWPRNSJVTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 421.46, ALogP 4.34, HBA 6, HBD 2, PSA 110.83, QED 0.57
Compound (SMILES): COC(CNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C)OC
InChIKey: JAIZBGSDPABXGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 11370 nM (pChEMBL 4.940000057220459)
Descriptors: MW 471.52, ALogP 4.33, HBA 8, HBD 2, PSA 129.29, QED 0.44
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)ncc1C(=O)NC1CC1
InChIKey: ZPEHGQUPUSCTRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 423.48, ALogP 4.87, HBA 6, HBD 2, PSA 110.83, QED 0.59
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)ncc1C(=O)NCC1CCCO1
InChIKey: PGNLMFBZOSHYMD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 10920 nM (pChEMBL 4.960000038146973)
Descriptors: MW 467.53, ALogP 4.89, HBA 7, HBD 2, PSA 120.06, QED 0.51
Compound (SMILES): C=CCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C
InChIKey: VLMRXBVKOGBJFI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 423.48, ALogP 4.89, HBA 6, HBD 2, PSA 110.83, QED 0.52
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)ncc1C(=O)NCCC#N
InChIKey: XCFXZKFPTNIUGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 436.48, ALogP 4.62, HBA 7, HBD 2, PSA 134.62, QED 0.52
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)ncc1C(N)=O
InChIKey: MFBGMZMEEMTPRD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.41, ALogP 4.08, HBA 6, HBD 2, PSA 124.82, QED 0.68
Compound (SMILES): Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2C(=O)NCCN(C)C)c(C)c1
InChIKey: RSKGLFBWZXCGBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 443.55, ALogP 4.71, HBA 6, HBD 2, PSA 90.28, QED 0.52
Compound (SMILES): CCCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C)cc1C
InChIKey: XYKSPTFXEOOWPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 414.51, ALogP 5.55, HBA 5, HBD 2, PSA 87.04, QED 0.53
Compound (SMILES): COCCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C)cc1C
InChIKey: WQAOZEYXVYSTJF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 430.51, ALogP 4.79, HBA 6, HBD 2, PSA 96.27, QED 0.5