lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIKey: POWWGVCHYWFULU-URXFXBBRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 452.94, ALogP 4.59, HBA 5, HBD 4, PSA 104.81, QED 0.39
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIKey: VYGMEGYBTCBOAW-NVQXNPDNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 494.98, ALogP 4.97, HBA 5, HBD 4, PSA 107.89, QED 0.35
Compound (SMILES): CCCNc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIKey: OVMRHLQXMDOJKN-HOFKKMOUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 495.02, ALogP 5.83, HBA 5, HBD 4, PSA 90.82, QED 0.28
Compound (SMILES): CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=O)N23)cc1
InChIKey: FIOOEPVDEGOUBI-NOZRDPDXSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.55, ALogP 5.18, HBA 3, HBD 1, PSA 65.64, QED 0.57
Compound (SMILES): CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCN(C)C)C(=O)N23)cc1
InChIKey: TZEXHNZDUHCXPB-GGAORHGYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.52, ALogP 3.41, HBA 4, HBD 1, PSA 68.88, QED 0.61
Compound (SMILES): CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4cccnc4)C(=O)N23)cc1
InChIKey: SOLKPEICWVMBRK-NOZRDPDXSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.51, ALogP 4.44, HBA 4, HBD 1, PSA 78.53, QED 0.45
Compound (SMILES): CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccn4)C(=O)N23)cc1
InChIKey: CWEMNFNRDBAEEG-RSXGOPAZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 466.54, ALogP 4.48, HBA 4, HBD 1, PSA 78.53, QED 0.43
Compound (SMILES): OCCCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: QFWHKEBFAWECDE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 492.42, ALogP 6.4, HBA 5, HBD 2, PSA 70.93, QED 0.31
Compound (SMILES): O=C(O)CCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: QOPLIAKICOATNK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 1627 nM (pChEMBL 5.789999961853027)
Descriptors: MW 506.41, ALogP 6.49, HBA 5, HBD 2, PSA 88, QED 0.29
Compound (SMILES): CS(=O)(=O)CCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: NJUWYXPNELFWIZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 540.49, ALogP 6.06, HBA 6, HBD 1, PSA 84.84, QED 0.3
Compound (SMILES): CNCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: PPCJYXSWSWBJEU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 477.41, ALogP 6.19, HBA 5, HBD 2, PSA 62.73, QED 0.34
Compound (SMILES): CCC(Cc1cc(CNC(=O)c2ccc(C(F)(F)F)cc2)c(OC)cc1F)C(=O)O
InChIKey: HPISAFBFGZOPOG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2F)c1)C(=O)O
InChIKey: KSIQZOUSAASEIJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 493.62, ALogP 5.89, HBA 3, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): CCC(Cc1cc(F)c(OC)c(CNC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1)C(=O)O
InChIKey: OXCSNXHRBNHNAM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 493.62, ALogP 5.89, HBA 3, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): Cc1c(Cl)cccc1N1CCC(C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1
InChIKey: KLLSOFGMNWHHBR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.88, ALogP 3.83, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): Cc1cccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)c1C
InChIKey: LWHWFUUDKRUCSU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 379.46, ALogP 3.49, HBA 4, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIKey: NYSSYBPYKWNMSG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 407.51, ALogP 4.17, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4ccc(F)c(F)c4)CC3)cc2N1
InChIKey: NKFWROJJURUAPW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 387.39, ALogP 3.15, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): Cc1ccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)cc1C
InChIKey: DCCIGIWSKGVZNW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 379.46, ALogP 3.49, HBA 4, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CCN3CCCCC3)cc1)C2
InChIKey: NNFMNRKTANCLFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.5, ALogP 3.92, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): O=C(O)CC1=C/C(=C\c2ccc(SC(F)(F)F)cc2)c2ccc(F)cc21
InChIKey: NPPDMRLSURBHGR-KPKJPENVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.36, ALogP 5.85, HBA 2, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(O)CC1=C/C(=C\c2ccc3ccccc3c2)c2ccc(F)cc21
InChIKey: BLDZBZMGSVOARQ-LICLKQGHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 330.36, ALogP 5.39, HBA 1, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(O)CC1=C/C(=C\c2ccc3nccnc3c2)c2ccc(F)cc21
InChIKey: KKLVWUGQXKYUGT-NTUHNPAUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.33, ALogP 4.18, HBA 3, HBD 1, PSA 63.08, QED 0.78
Compound (SMILES): O=C(O)CC1=C/C(=C\c2cccc3ccccc23)c2ccc(F)cc21
InChIKey: FMXDBQMROQRIEH-MHWRWJLKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 330.36, ALogP 5.39, HBA 1, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(O)CC1=C/C(=C\c2ccc(F)c3ccccc23)c2ccc(F)cc21
InChIKey: SPRHRBGCDSYOLX-NTEUORMPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.35, ALogP 5.53, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccccc21
InChIKey: ZGQHMZCITJHYOW-QOCHGBHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 349.43, ALogP 3.75, HBA 3, HBD 1, PSA 61.77, QED 0.61
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)Cc2ccccc2)c2ccccc21
InChIKey: RICFMQAIDXCJIT-FLFQWRMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 363.46, ALogP 3.68, HBA 3, HBD 1, PSA 61.77, QED 0.57
Compound (SMILES): CN(C)C(=O)C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIKey: HRMCEFNIUDHQEI-INIZCTEOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.91, ALogP 4.24, HBA 6, HBD 3, PSA 98.83, QED 0.48
Compound (SMILES): CNC(=O)C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIKey: SDYJEUJNTJEGGY-HNNXBMFYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.89, ALogP 3.9, HBA 6, HBD 4, PSA 107.62, QED 0.43
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIKey: HUUNMUHHQRBGBT-NSHDSACASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 338.39, ALogP 4.13, HBA 5, HBD 3, PSA 78.52, QED 0.63
Compound (SMILES): C[C@H](Nc1ncc(F)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIKey: WKQZCPPTKIDQRC-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 356.38, ALogP 4.27, HBA 5, HBD 3, PSA 78.52, QED 0.61
Compound (SMILES): Cc1cnc(N[C@@H](C)c2ccc(F)cc2)nc1Nc1cc(C2CC2)[nH]n1
InChIKey: DBZVTBOJQKIYAI-LBPRGKRZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 352.42, ALogP 4.44, HBA 5, HBD 3, PSA 78.52, QED 0.61
Compound (SMILES): O=C(NCCCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: UFOMWFCKTPMQMU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 579.53, ALogP 4.01, HBA 6, HBD 4, PSA 150.54, QED 0.26
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: ROAGQPAWIYOWGC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 538.69, ALogP 3.32, HBA 6, HBD 4, PSA 150.54, QED 0.29
Compound (SMILES): O=C(NCC/C=C/CCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: OJSHRJMPZHUZLM-OWOJBTEDSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 549.46, ALogP 3.01, HBA 6, HBD 4, PSA 150.54, QED 0.26
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCC/C=C/CCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: KGWAMTZINDIVNR-ONEGZZNKSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 508.62, ALogP 2.32, HBA 6, HBD 4, PSA 150.54, QED 0.29
Compound (SMILES): O=C(c1cccc(-c2cccc(F)c2)c1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: DNQCJRNLJMCKBQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): O=C(c1cccc(-c2ccccc2F)c1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: NWJKKFOUUINEJW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): Cc1ccc(-c2cccc(C(=O)N3CCc4c([nH]c5ccccc45)C3)c2)cc1
InChIKey: OMVJBGDCEKAXSJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 366.46, ALogP 5.34, HBA 1, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): Cc1cccc(-c2cccc(C(=O)N3CCc4c([nH]c5ccccc45)C3)c2)c1
InChIKey: ULPFXBHCUUSHMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 366.46, ALogP 5.34, HBA 1, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C2)c1
InChIKey: UDULKVRLXFUWKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 366.46, ALogP 5.34, HBA 1, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): Cl.NCc1nnc(S)o1
InChIKey: UZJMOGLTRDKRCS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]Muscimol from GABAAalpha6 receptor in Sprague-Dawley rat brain cerebellum membrane
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 131.16, ALogP -0.18, HBA 5, HBD 2, PSA 64.94, QED 0.52
Compound (SMILES): O=C(O)c1cc(NC2CCCCC2)cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
InChIKey: VEUGQXGAUFVVAZ-YZNIXAGQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 535.08, ALogP 6.76, HBA 5, HBD 4, PSA 90.82, QED 0.24
Compound (SMILES): O=C(O)c1cc(NC2CCOCC2)cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
InChIKey: UXGWTBPSWVNFHK-SVEHJYQDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 537.06, ALogP 5.6, HBA 6, HBD 4, PSA 100.05, QED 0.28
Compound (SMILES): O=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)c1
InChIKey: SGNIWEMHCOMKKT-URXFXBBRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 437.92, ALogP 5.01, HBA 4, HBD 3, PSA 78.79, QED 0.48
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1C(=O)O
InChIKey: QGMDIZKABCYUIG-RDPSFJRHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.95, ALogP 5.02, HBA 5, HBD 3, PSA 88.02, QED 0.43
Compound (SMILES): CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCn4cccc4)C(=O)N23)cc1
InChIKey: GVVYTUVXPKIQNF-NOZRDPDXSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.53, ALogP 4.35, HBA 4, HBD 1, PSA 70.57, QED 0.44
Compound (SMILES): CC(C)NCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: SLRZZCQCPZDTTA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 505.47, ALogP 6.97, HBA 5, HBD 2, PSA 62.73, QED 0.28
Compound (SMILES): CC(C)(C)NCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: BOOADBNNIFRSQO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 519.49, ALogP 7.36, HBA 5, HBD 2, PSA 62.73, QED 0.27
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(CNC3CCCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIKey: UFCXYTPWHJOWBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 545.53, ALogP 7.9, HBA 5, HBD 2, PSA 62.73, QED 0.24
Compound (SMILES): CCC(Cc1cc(CNC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(OC)cc1F)C(=O)O
InChIKey: ZYTAJJSXWKDKGN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 493.62, ALogP 5.89, HBA 3, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): CCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: KGCCMHIRXXLQQG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 507.65, ALogP 6.28, HBA 3, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): CCCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: FKIJWNBDEWMSDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 521.67, ALogP 6.67, HBA 3, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4cc(F)cc(F)c4)CC3)cc2N1
InChIKey: XRDCHURHOUDZOR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 387.39, ALogP 3.15, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4cc(F)c(F)c(F)c4)CC3)cc2N1
InChIKey: YDSQPCYZGZKQPK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 405.38, ALogP 3.29, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CCN3CCCC3)cc1)C2
InChIKey: UYIRKPPZRWSXCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 381.47, ALogP 3.53, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): CCN(CC)CCc1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: BWXHMXHAOOBDRJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 383.49, ALogP 3.77, HBA 5, HBD 0, PSA 48, QED 0.66
Compound (SMILES): CCN(C)CCc1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: XOYDABHRJOIFTH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 369.46, ALogP 3.38, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(CCN3CCCCC3)c1)C2
InChIKey: LQZZQJSTSUZBLN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 395.5, ALogP 3.92, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(CCN3CCCC3)c1)C2
InChIKey: SOPKXXQZXSSFOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 381.47, ALogP 3.53, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): O=C(O)CC1=C/C(=C\c2cccc3cccnc23)c2ccc(F)cc21
InChIKey: ANXRVYJLEQFMNW-OQLLNIDSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 331.35, ALogP 4.79, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): O=C(O)CC1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21
InChIKey: VJDZAFANKNWYHT-XDHOZWIPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.4, ALogP 5.91, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CSc1ccc(-c2ccc(/C=C3\C=C(CC(=O)O)c4cc(F)ccc43)cc2)cc1
InChIKey: BKQDXUGDZBIWKJ-XDHOZWIPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 402.49, ALogP 6.63, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): O=C(O)CC1=C/C(=C\c2ccc(-c3ccc(F)cc3F)cc2)c2ccc(F)cc21
InChIKey: FTYDPNONWIJALM-CXUHLZMHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 392.38, ALogP 6.18, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)C2CCCCC2)c2ccccc21
InChIKey: IUYCKAVLMDNTGN-QOCHGBHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.48, ALogP 4.01, HBA 3, HBD 1, PSA 61.77, QED 0.59
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)OC(C)(C)C)c2ccccc21
InChIKey: AATLEGKAWRGXIO-SILNSSARSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 937.1 nM (pChEMBL 6.03000020980835)
Descriptors: MW 345.44, ALogP 3.84, HBA 4, HBD 1, PSA 71, QED 0.63
Compound (SMILES): CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)ncc2Cl)n[nH]1
InChIKey: KLLMEVGIAMABTF-NSHDSACASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.85, ALogP 4.7, HBA 6, HBD 3, PSA 87.75, QED 0.54
Compound (SMILES): CSc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cc3)ncc2Cl)n[nH]1
InChIKey: HUWXPXZXPAPRPK-LBPRGKRZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 394.86, ALogP 3.6, HBA 7, HBD 4, PSA 98.75, QED 0.45
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)ncc2Cl)n[nH]1
InChIKey: LOLXORGETFFIBV-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 346.8, ALogP 4.22, HBA 5, HBD 3, PSA 78.52, QED 0.64
Compound (SMILES): CCCOc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cc3)ncc2Cl)n[nH]1
InChIKey: HXWRBPYVHAJBQF-AWEZNQCLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.85, ALogP 3.67, HBA 7, HBD 4, PSA 107.98, QED 0.43
Compound (SMILES): OC[C@H](Nc1ncc(Cl)c(Nc2cc[nH]n2)n1)c1ccc(F)cc1
InChIKey: HNQOAQHKRHXPNW-LBPRGKRZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 348.77, ALogP 2.88, HBA 6, HBD 4, PSA 98.75, QED 0.55
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCC#CCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: DWZMVZLKMIUGLW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 506.61, ALogP 1.76, HBA 6, HBD 4, PSA 150.54, QED 0.32
Compound (SMILES): O=C(NC[C@H]1CC[C@H](CNC(=O)NS(=O)(=O)c2cccc(Cl)c2)CC1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: FKRQOYKCADMQPU-WKILWMFISA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 577.51, ALogP 3.48, HBA 6, HBD 4, PSA 150.54, QED 0.38
Compound (SMILES): COc1cccc(-c2cccc(C(=O)N3CCc4c([nH]c5ccccc45)C3)c2)c1
InChIKey: WFDTXCLRHYFQDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 382.46, ALogP 5.04, HBA 2, HBD 1, PSA 45.33, QED 0.54
Compound (SMILES): COc1ccccc1-c1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C2)c1
InChIKey: BSSAOEHLYPYNDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 382.46, ALogP 5.04, HBA 2, HBD 1, PSA 45.33, QED 0.54
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: OECFXYBXDANJCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2cccc(F)c2)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: KOGYDGQGQDDVDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2ccccc2F)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: RYDRDYBUQREBLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): S=c1[nH]nc(C2CCCCC2)o1
InChIKey: ONBUSMDUKULCRC-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 184.26, ALogP 2.78, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): O=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccnc2)CC3)c1
InChIKey: NLRNLTPNVGUFQX-REWPJTCUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 404.47, ALogP 3.75, HBA 5, HBD 3, PSA 91.68, QED 0.56
Compound (SMILES): O=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)c1
InChIKey: MNUKAUHYDBVOLU-UGKGYDQZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.91, ALogP 4.41, HBA 5, HBD 3, PSA 91.68, QED 0.47
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc1C(=O)O
InChIKey: MVBZNYMDBPDLIU-AVRDEDQJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.94, ALogP 4.41, HBA 6, HBD 3, PSA 100.91, QED 0.42
Compound (SMILES): CN(C)c1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc(C(=O)O)c1
InChIKey: OJTZAWYDEHUNFU-RDPSFJRHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 481.98, ALogP 4.47, HBA 6, HBD 3, PSA 94.92, QED 0.41
Compound (SMILES): CC(C)N1C[C@H](C)n2c(c(O)c3c(=O)n(Cc4ccc(F)cc4)ncc32)C1=O
InChIKey: IZAKWUYYBFHUAR-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 384.41, ALogP 2.52, HBA 6, HBD 1, PSA 80.36, QED 0.75
Compound (SMILES): CCN(CC)Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: DSJMWSZZVBLHLI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 519.49, ALogP 7.31, HBA 5, HBD 1, PSA 53.94, QED 0.26
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(CN3CCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIKey: NDJHQUKVEXFVED-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 517.48, ALogP 7.07, HBA 5, HBD 1, PSA 53.94, QED 0.29
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(CN3CCOCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIKey: HBYYKDDASDGOCP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 533.48, ALogP 6.31, HBA 6, HBD 1, PSA 63.17, QED 0.3
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(CN3CCN(C4CCCC4)CC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIKey: MYADEKXTRWYHEI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 600.61, ALogP 7.53, HBA 6, HBD 1, PSA 57.18, QED 0.23
Compound (SMILES): CCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: PPXZIVISQNAYKI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 525.64, ALogP 6.41, HBA 3, HBD 2, PSA 75.63, QED 0.38
Compound (SMILES): CCCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: XWDWDQGJOOSFCU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.66, ALogP 6.8, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CCCOc1cc(F)c(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: XWDWDQGJOOSFCU-CFVCEQMKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 539.66, ALogP 6.8, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): O=C1CSc2ccc(NC(=O)C3CCN(c4cc(F)c(F)c(F)c4)CC3)cc2N1
InChIKey: DJHMFVFSYHDTQX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 421.44, ALogP 4, HBA 4, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): CCOC(=O)C1(C)Oc2ccc(NC(=O)C3CCN(c4cc(F)c(F)c(F)c4)CC3)cc2NC1=O
InChIKey: CYBXWNVHDIVVDR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 491.47, ALogP 3.61, HBA 6, HBD 2, PSA 96.97, QED 0.38
Compound (SMILES): CCN(CC)CCc1cccc(OC2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: GTHADGNMHQWIIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 383.49, ALogP 3.77, HBA 5, HBD 0, PSA 48, QED 0.66
Compound (SMILES): CCN(C)CCc1cccc(OC2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: YHTDPEGAUNUSLR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 369.46, ALogP 3.38, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CCCN3CCCCC3)cc1)C2
InChIKey: VYOLQJFUGVWASV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 409.53, ALogP 4.31, HBA 5, HBD 0, PSA 48, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CCCN3CCCC3)cc1)C2
InChIKey: GFQPQOGWRUVRIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 395.5, ALogP 3.92, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): CCN(CC)CCCc1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: AUHYRWVVNSBAQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 397.52, ALogP 4.16, HBA 5, HBD 0, PSA 48, QED 0.6
Compound (SMILES): C1Cc2[nH]nc(-c3nn[nH]n3)c2C1
InChIKey: LTQYSJKGRPGMPO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 176.18, ALogP 0.08, HBA 4, HBD 2, PSA 83.14, QED 0.64
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)c2ccc(OC)cc2)c2ccccc21
InChIKey: FNWZHCYZGLGCAJ-ATJXCDBQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 379.46, ALogP 3.76, HBA 4, HBD 1, PSA 71, QED 0.56
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: SNYKBCUQIIIHBD-RWEWTDSWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 202.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 399.49, ALogP 4.9, HBA 3, HBD 1, PSA 61.77, QED 0.45
Compound (SMILES): C[C@H](Nc1ncc(Cl)c(Nc2cc(C(C)(C)C)[nH]n2)n1)c1ccc(F)cc1
InChIKey: NLHJVAVGCUYPTA-NSHDSACASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 388.88, ALogP 5.21, HBA 5, HBD 3, PSA 78.52, QED 0.56
Compound (SMILES): OC[C@H](Nc1nc(NCCN2CCOCC2)c(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIKey: PVGDXMHHUKDCPI-IBGZPJMESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 517.01, ALogP 3.5, HBA 9, HBD 5, PSA 123.25, QED 0.26
Compound (SMILES): C[C@H](Nc1nc(NC[C@@H](O)CO)c(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIKey: QYHMOKNPHPUZBC-XHDPSFHLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 461.93, ALogP 3.55, HBA 8, HBD 6, PSA 131.01, QED 0.27
Compound (SMILES): C[C@H](Nc1nc(NCCO)c(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIKey: KVARWKDCYGQQJG-NSHDSACASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.9, ALogP 4.19, HBA 7, HBD 5, PSA 110.78, QED 0.35
Compound (SMILES): O=C(NCc1ccc(CNC(=O)NS(=O)(=O)c2cccc(Cl)c2)cc1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: CPVYVKZUXUSZBO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 571.46, ALogP 3.37, HBA 6, HBD 4, PSA 150.54, QED 0.33
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCc2ccc(CNC(=O)NS(=O)(=O)c3cccc(C)c3)cc2)c1
InChIKey: IOMUQUARDGBTGZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 530.63, ALogP 2.68, HBA 6, HBD 4, PSA 150.54, QED 0.35
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCc2cccc(CNC(=O)NS(=O)(=O)c3cccc(C)c3)c2)c1
InChIKey: HMOSELCPPORRCC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 530.63, ALogP 2.68, HBA 6, HBD 4, PSA 150.54, QED 0.35
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3CCc4c([nH]c5ccccc45)C3)cc2)cc1
InChIKey: ZRJLBJNURFECFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.46, ALogP 5.34, HBA 1, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)N3CCc4c([nH]c5ccccc45)C3)cc2)c1
InChIKey: RNAWFBYFURAHKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.46, ALogP 5.34, HBA 1, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: ZJYRMGDBBTZAHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 366.46, ALogP 5.34, HBA 1, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3CCc4c([nH]c5ccccc45)C3)cc2)c1
InChIKey: IXZOTLLHRPPESG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.46, ALogP 5.04, HBA 2, HBD 1, PSA 45.33, QED 0.54