lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)c1ccc(S(=O)(=O)c2ccc(CC(=O)O)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: KQAXCFPELSVYBH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.51, ALogP 4.78, HBA 6, HBD 3, PSA 146.71, QED 0.27
Compound (SMILES): CCc1nc(-c2ccc(Oc3ccc(CC(=O)O)cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)n[nH]1
InChIKey: OBEFYKNEADTVKA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 577.45, ALogP 5.57, HBA 7, HBD 3, PSA 143.5, QED 0.22
Compound (SMILES): CCc1noc(-c2ccc(Oc3ccc(CC(=O)O)cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)n1
InChIKey: SNDGAMZKEZTUNG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 578.43, ALogP 5.83, HBA 8, HBD 2, PSA 140.85, QED 0.24
Compound (SMILES): CCCc1nc(-c2ccc(Oc3ccc(CC(=O)O)cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)n[nH]1
InChIKey: CUSNOTROPDHABX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 591.47, ALogP 5.96, HBA 7, HBD 3, PSA 143.5, QED 0.19
Compound (SMILES): CCCc1nc(-c2ccc(Oc3ccc(CC(=O)O)cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)c[nH]1
InChIKey: MTFZNQTVWIMRLD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 590.49, ALogP 6.56, HBA 6, HBD 3, PSA 130.61, QED 0.18
Compound (SMILES): CCCc1cc(-c2ccc(Oc3ccc(CC(=O)O)cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)n[nH]1
InChIKey: QJTJQXIBBHMOBJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 590.49, ALogP 6.56, HBA 6, HBD 3, PSA 130.61, QED 0.18
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccccc4)ncc3c2)ccn1
InChIKey: KLGCARLRFLDLDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 3.92, HBA 6, HBD 2, PSA 89.03, QED 0.55
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccccc4Br)ncc3c2)ccn1
InChIKey: FYELXWREZWNTLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.3, ALogP 4.68, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CCc1ccccc1Nc1ncc2cc(Oc3ccnc(C(=O)NC)c3)ccc2n1
InChIKey: XCWVTLFOJIXVQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 4.48, HBA 6, HBD 2, PSA 89.03, QED 0.5
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccccc4Oc4ccccc4)ncc3c2)ccn1
InChIKey: KQNCDYXQBNNYEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.5, ALogP 5.71, HBA 7, HBD 2, PSA 98.26, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(Cl)c4)ncc3c2)ccn1
InChIKey: REQVMWVHXFIMFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.85, ALogP 4.57, HBA 6, HBD 2, PSA 89.03, QED 0.51
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(Br)c4)ncc3c2)ccn1
InChIKey: FOMWKCLBKFEMLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.3, ALogP 4.68, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)ncc3c2)ccn1
InChIKey: ZIIWAOIJFYNZSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 5.22, HBA 6, HBD 2, PSA 89.03, QED 0.45
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(F)(F)F)c4)ncc3c2)ccn1
InChIKey: RAWAPMCVDGYZDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.4, ALogP 4.94, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(OC(F)(F)F)c4)ncc3c2)ccn1
InChIKey: ZNTSJCOEQIYFGN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.4, ALogP 4.82, HBA 7, HBD 2, PSA 98.26, QED 0.43
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)C)c4)ncc3c2)ccn1
InChIKey: AIABXHFALAUHBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 5.04, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(F)cc4)ncc3c2)ccn1
InChIKey: KUWGNPALVIAANV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.39, ALogP 4.06, HBA 6, HBD 2, PSA 89.03, QED 0.54
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Br)cc4)ncc3c2)ccn1
InChIKey: MJMXYZOOHICOHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.3, ALogP 4.68, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(C(F)(F)F)cc4)ncc3c2)ccn1
InChIKey: TVMDXCWYKITPSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.4, ALogP 4.94, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(C(C)C)cc4)ncc3c2)ccn1
InChIKey: CPKLHRAJPKHTPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 5.04, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(OC)cc4)ncc3c2)ccn1
InChIKey: ASWKLFMEBXMNBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.43, ALogP 3.93, HBA 7, HBD 2, PSA 98.26, QED 0.51
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@@H](C(N)=O)CC4)c3n2)cc1
InChIKey: NZNGPQXBCNZDCZ-WOVMCDHWSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 475.53, ALogP 4.68, HBA 8, HBD 3, PSA 119.98, QED 0.35
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(Cc3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: XXDAGAVXKJFFJW-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 539.34, ALogP 6.08, HBA 5, HBD 1, PSA 73.46, QED 0.31
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(C(=O)c3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: QADHKMUZJTZANQ-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 553.32, ALogP 5.72, HBA 6, HBD 1, PSA 90.53, QED 0.33
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3ccc(C(C)(C)C)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: OKAPTEQUUMALED-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 546.97, ALogP 6.66, HBA 5, HBD 1, PSA 73.46, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3nc4ccc(Cl)cc4s3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: ZCKJTXYTXCEUGV-GFCCVEGCSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 582.39, ALogP 6.63, HBA 7, HBD 1, PSA 86.35, QED 0.24
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3noc4cc(Cl)ccc34)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: CFNFKPVONGQJGI-GFCCVEGCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 566.32, ALogP 6.16, HBA 7, HBD 1, PSA 99.49, QED 0.26
Compound (SMILES): Cc1cccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc12
InChIKey: VKANZBPILNBWTC-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.9, ALogP 5.81, HBA 7, HBD 1, PSA 99.49, QED 0.29
Compound (SMILES): Cc1ccc2onc(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)c2c1
InChIKey: FCNCSHGVFAKITJ-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.9, ALogP 5.81, HBA 7, HBD 1, PSA 99.49, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccn2)cc1
InChIKey: BQLCODXUHBHTCW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 349.48, ALogP 3.75, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2ccccn2)cc1
InChIKey: MLCSQCQQXKVRFQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.62, ALogP 5.12, HBA 5, HBD 0, PSA 49.33, QED 0.51
Compound (SMILES): CN(C)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2ccccn2)cc1
InChIKey: ARTNWBGMVYZVIZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 418.57, ALogP 4.34, HBA 5, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cccc4F)n(C4CCCC4)c3n2)CC1
InChIKey: JSDUDTFXRSCOHV-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 427.5, ALogP 4.65, HBA 7, HBD 3, PSA 93.68, QED 0.55
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIKey: MLIRIWBFADTRLZ-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 445.49, ALogP 4.78, HBA 7, HBD 3, PSA 93.68, QED 0.52
Compound (SMILES): O=C(CCCCN1[C@@H]2CC[C@H]1CC(O)(c1ccc(Cl)cc1)C2)c1nc2ccccc2s1
InChIKey: SGGMEYGWAJEGIP-WPUZRXDDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 455.02, ALogP 5.82, HBA 5, HBD 1, PSA 53.43, QED 0.36
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCCc1nc2ccccc2s1
InChIKey: SJEXSMOVRPPLBZ-VXMMSVGHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at 5-HT2C receptor by radioligand displacement assay
Measurement: Ki = 4623 nM (pChEMBL 5.329999923706055)
Descriptors: MW 427.01, ALogP 5.79, HBA 4, HBD 1, PSA 36.36, QED 0.51
Compound (SMILES): Cc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: KRRJLVWNHARYEP-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.9, ALogP 5.81, HBA 7, HBD 1, PSA 99.49, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3noc4ccc(Cl)cc34)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: OXZWLJPDBCZRPK-GFCCVEGCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 566.32, ALogP 6.16, HBA 7, HBD 1, PSA 99.49, QED 0.26
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: RWBHUSIDRJJGGU-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.9, ALogP 5.51, HBA 8, HBD 1, PSA 108.72, QED 0.28
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc43)noc2c1
InChIKey: CHRXCASVPUATAE-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 577.9, ALogP 5.39, HBA 9, HBD 1, PSA 117.95, QED 0.26
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccc(C(F)(F)F)cc43)noc2c1
InChIKey: CRDQKIJLEBIBBV-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.9, ALogP 5.51, HBA 8, HBD 1, PSA 108.72, QED 0.28
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccc(OC(F)(F)F)cc43)noc2c1
InChIKey: OZWBJAYVUJIHRW-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 577.9, ALogP 5.39, HBA 9, HBD 1, PSA 117.95, QED 0.26
Compound (SMILES): Cc1cc(C#Cc2cn(-c3ccc(F)cc3)c(C)n2)ccn1
InChIKey: SAXJBNCVBXKLBA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.33, ALogP 3.42, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CC2COC(c3ccccc3)(c3ccccc3)O2)CC1.O=C(O)C(=O)O
InChIKey: RSSNMZIACDGNCO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 430.55, ALogP 4.13, HBA 5, HBD 0, PSA 34.17, QED 0.59
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCC2CCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: NAPWALZTNSJDEL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 373.5, ALogP 4.78, HBA 3, HBD 1, PSA 30.49, QED 0.58
Compound (SMILES): COc1ccccc1OCCNCC1CCC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: KLARVYJBBKSBKO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 403.52, ALogP 4.79, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CC2CCC(c3ccccc3)(c3ccccc3)O2)CC1.O=C(O)C(=O)O
InChIKey: DHKGWHVLDBGHID-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 428.58, ALogP 4.94, HBA 4, HBD 0, PSA 24.94, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O=C1C(CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1
InChIKey: CFZKQWGVQRAOPG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 385.51, ALogP 4.62, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): COc1ccccc1OCCNCC1CCC(c2ccccc2)(c2ccccc2)C1=O.O=C(O)C(=O)O
InChIKey: FBIXRCIDRBFTIL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.53, ALogP 4.63, HBA 4, HBD 1, PSA 47.56, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CC2CCC(c3ccccc3)(c3ccccc3)C2=O)CC1.O=C(O)C(=O)O
InChIKey: APRDDCAAWFCTQQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 440.59, ALogP 4.78, HBA 4, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): O=C(O)C(=O)O.O[C@@H]1[C@H](CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1
InChIKey: VYYYSJHLVDYGHH-XSHMPXIGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.52, ALogP 4.41, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O[C@@H]1[C@@H](CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1
InChIKey: VYYYSJHLVDYGHH-UPWLLONGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 387.52, ALogP 4.41, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): COc1ccccc1OCCNC[C@H]1CCC(c2ccccc2)(c2ccccc2)[C@@H]1O.O=C(O)C(=O)O
InChIKey: HWGQQBMGHLWCIW-JEHHVLJISA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 417.55, ALogP 4.42, HBA 4, HBD 2, PSA 50.72, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CCC(c3ccccc3)(c3ccccc3)[C@H]2O)CC1.O=C(O)C(=O)O
InChIKey: PZKOLFCLELHKMC-OIVRKFCVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 442.6, ALogP 4.57, HBA 4, HBD 1, PSA 35.94, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CCC(c3ccccc3)(c3ccccc3)[C@@H]2O)CC1.O=C(O)C(=O)O
InChIKey: PZKOLFCLELHKMC-UIWKITTESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 442.6, ALogP 4.57, HBA 4, HBD 1, PSA 35.94, QED 0.61
Compound (SMILES): CN(C)c1ccc(/C=C2\Oc3ccccc3C2=O)cc1
InChIKey: BDLCKVSBCPDQJX-WJDWOHSUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorimetry
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 265.31, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN(C)c1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1
InChIKey: XWVDODMZYGXNEU-SXGWCWSVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorimetry
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 281.31, ALogP 3.07, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIKey: MKUCYQPSROSPGD-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.5, ALogP 4.65, HBA 7, HBD 3, PSA 93.68, QED 0.55
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1[nH]c1ccc(O)cc12
InChIKey: AJTBUWMKUOLMNM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 267.24, ALogP 2.84, HBA 4, HBD 3, PSA 86.46, QED 0.43
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: RWBHUSIDRJJGGU-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.9, ALogP 5.51, HBA 8, HBD 1, PSA 108.72, QED 0.28
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: QDKRCZLVZABFFP-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.9, ALogP 5.51, HBA 8, HBD 1, PSA 108.72, QED 0.28
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: ADQUKNFCICZRTP-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.46, ALogP 4.86, HBA 8, HBD 1, PSA 108.72, QED 0.32
Compound (SMILES): CC[C@@H](Oc1cccc(Cn2c(=O)n(-c3noc4cc(OC)ccc34)c3ccc(C(F)(F)F)cc32)c1)C(=O)O
InChIKey: GPSIAMKGPQDROJ-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 541.48, ALogP 5.25, HBA 8, HBD 1, PSA 108.72, QED 0.29
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccccc1)C2=S
InChIKey: ABPAJGQYMSRKLV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 350.44, ALogP 3.46, HBA 3, HBD 1, PSA 45.47, QED 0.73
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccccc1)C2=S
InChIKey: ARBQPBSKSGGLOH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 368.43, ALogP 3.6, HBA 3, HBD 1, PSA 45.47, QED 0.72
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccc(Br)cc1)C2=S
InChIKey: NCOJBOIGJDFUFH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 429.34, ALogP 4.22, HBA 3, HBD 1, PSA 45.47, QED 0.63
Compound (SMILES): O=C(O)Cn1c2c(c3cc(Br)ccc31)CCN(Cc1ccccc1)C2=S
InChIKey: VCIKOFNZHVBBEO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.34, ALogP 4.22, HBA 3, HBD 1, PSA 45.47, QED 0.63
Compound (SMILES): O=C(O)Cn1c2c(c3ccc(Cl)cc31)CCN(Cc1ccccc1)C2=S
InChIKey: HGDKZQHNFQCWQC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.89, ALogP 4.11, HBA 3, HBD 1, PSA 45.47, QED 0.69
Compound (SMILES): O=C(O)c1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1
InChIKey: OCHBFKMZYRIYDH-KPKJPENVSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Competitive inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate measured for 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.33, ALogP 4.43, HBA 2, HBD 1, PSA 54.37, QED 0.57
Compound (SMILES): OC(CN1[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2)c1ccccc1
InChIKey: VUFNUKBMMACISY-YIQUMBJJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by scintillation counting
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.6, ALogP 5.62, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1cccc(C(O)CN2[C@@H]3CC[C@H]2C[C@@H](OC2c4ccccc4CCc4ccccc42)C3)c1
InChIKey: YBHBANDUUNYIEK-WBFMPTLQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by scintillation counting
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.6, ALogP 5.33, HBA 4, HBD 2, PSA 52.93, QED 0.55
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1ccccc1
InChIKey: AZHSHGVBEAPALY-ITGUQSILSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 231.29, ALogP 2.13, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: XQJMXPAEFMWDOZ-WDNDVIMCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by scintillation counting
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2
InChIKey: XQJMXPAEFMWDOZ-BTTYYORXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to the dopamine transporter.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CCc1ccccc1)c1ccccc1
InChIKey: ZVQCTZVWEBSXKK-AERCQKQUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by scintillation counting
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.45, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2CCc1ccccc1)c1ccccc1
InChIKey: ZVQCTZVWEBSXKK-WKCHPHFGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by scintillation counting
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.45, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): C[N+]1(CCc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: SKNRIMBFFBIGKY-SZJSPXDBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by scintillation counting
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.48, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1ccccc1)c1ccccc1
InChIKey: CAELFFAMXVUOKR-LUQWZTMUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by scintillation counting
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.45, ALogP 3.57, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): C[N+]1(CC(O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: UOBMQJGLFUHOEX-ZPIFYHBTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 366.48, ALogP 3.72, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cccc(O)c1)c1ccccc1
InChIKey: HNKCQIBPNBWSJP-QHGOKARQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by scintillation counting
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.45, ALogP 3.28, HBA 5, HBD 2, PSA 70, QED 0.79
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cc(O)cc(O)c1)c1ccccc1
InChIKey: NVMXPYIQUOIQFV-DXEPCULOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by scintillation counting
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.44, ALogP 2.98, HBA 6, HBD 3, PSA 90.23, QED 0.69
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C=C(\I)C(F)(F)F
InChIKey: XOBBOJHELMBHFC-JVEPLPTMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human cloned NET receptor expressed in HEK293 cells
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 493.31, ALogP 4.99, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C(I)=C/C(F)(F)F
InChIKey: RYXJNKOIIVLWKR-ANDHVUINSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human cloned NET receptor expressed in HEK293 cells
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 493.31, ALogP 4.99, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1ccccc12
InChIKey: HHIJGCJEWLWXBM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 251.24, ALogP 3.13, HBA 3, HBD 2, PSA 66.23, QED 0.47
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1ccc(O)cc12
InChIKey: XIFOACAKNZNAPH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 267.24, ALogP 2.84, HBA 4, HBD 3, PSA 86.46, QED 0.43
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccccc3OC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NKVLENIRXUJTOR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 AT1 receptor in Japanese White rabbits thoracic aorta assessed as inhibition of KCl-indcuced contraction after 60 mins
Measurement: Kd = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 547.66, ALogP 6.65, HBA 5, HBD 2, PSA 93.45, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: LMZZNBSYLVXJQQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 AT1 receptor in Japanese White rabbits thoracic aorta assessed as inhibition of KCl-indcuced contraction after 60 mins
Measurement: Kd = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 547.66, ALogP 6.65, HBA 5, HBD 2, PSA 93.45, QED 0.2
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccccc4[C@@]4(C)OC(=O)NC4=O)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: MNOITKPTQNWKLG-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.47, ALogP 4.49, HBA 9, HBD 1, PSA 117.59, QED 0.34
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc([C@@]5(C)OC(=O)NC5=O)cc4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: WSDLUQFJJVIHGN-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.47, ALogP 4.49, HBA 9, HBD 1, PSA 117.59, QED 0.34
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: FOJNEKOFXMOJEI-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.47, ALogP 4.49, HBA 9, HBD 1, PSA 117.59, QED 0.34
Compound (SMILES): COc1ccc2c(-n3c(=O)n(-c4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: YZKDCIIAMQOXRM-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.44, ALogP 4.43, HBA 9, HBD 1, PSA 117.59, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc([C@@]5(C)OC(=O)NC5=O)ccc4Cl)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: FEORCGDJSCLLMT-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.91, ALogP 5.14, HBA 9, HBD 1, PSA 117.59, QED 0.3
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccccc43)noc2c1
InChIKey: TVJLRPRXHKJIFM-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.9, ALogP 4.5, HBA 8, HBD 1, PSA 108.72, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1
InChIKey: FOYKYLQAKICGEN-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.47, ALogP 3.47, HBA 9, HBD 1, PSA 117.59, QED 0.41
Compound (SMILES): C[C@]1(c2cccc(Cn3c(=O)n(-c4noc5cc(Cl)ccc45)c4ccccc43)c2)OC(=O)NC1=O
InChIKey: GYOWFRRPKLKMDS-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.89, ALogP 4.12, HBA 8, HBD 1, PSA 108.36, QED 0.41
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4ccccc43)noc2c1
InChIKey: MHWFCZPGHYGQMR-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.9, ALogP 4.5, HBA 8, HBD 1, PSA 108.72, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc([C@@]5(C)OC(=O)NC5=O)ccc4Cl)c4ccccc43)noc2c1
InChIKey: VCGPMOWAJJLSHO-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.91, ALogP 4.13, HBA 9, HBD 1, PSA 117.59, QED 0.37
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1
InChIKey: MCZWBSFGGNTCLH-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 532.49, ALogP 4.8, HBA 6, HBD 5, PSA 97.38, QED 0.18
Compound (SMILES): O=C1CC/C=C\COc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)N1
InChIKey: XDZQOHWIPBUZJT-IWQZZHSRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 372.43, ALogP 4.55, HBA 5, HBD 2, PSA 76.14, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: MVZGYPSXNDCANY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ErbB4 (unknown origin) using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 448.89, ALogP 5.87, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cc(O)cc(O)c1)c1ccccc1
InChIKey: NVMXPYIQUOIQFV-XGFUSURGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by scintillation counting
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.44, ALogP 2.98, HBA 6, HBD 3, PSA 90.23, QED 0.69
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CCc1cccc(O)c1)c1ccccc1
InChIKey: NNGQTBXHBXQGOX-KXTWHKPSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by scintillation counting
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.45, ALogP 3.79, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): C[C@H]1Cc2c([nH]c3ccccc23)Cc2ccccc2CCN1C
InChIKey: WQPRXYGVHKQNOH-HNNXBMFYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in human HEK293 cells
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)Cc2ccccc2CCN1C
InChIKey: WQPRXYGVHKQNOH-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1C(=O)O
InChIKey: NUVPQYAINAPNNB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 3.24, HBA 2, HBD 2, PSA 56.33, QED 0.72
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2C[C@@H]1CO
InChIKey: YGTOBHZRTULFTF-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in human HEK293 cells
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 320.44, ALogP 3.15, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2C[C@H]1CO
InChIKey: YGTOBHZRTULFTF-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in human HEK293 cells
Measurement: Ki = 4676 nM (pChEMBL 5.329999923706055)
Descriptors: MW 320.44, ALogP 3.15, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=N)N
InChIKey: FZOZRYUHOMFSGD-VZNYXHRGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 743.87, ALogP -0.73, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): Cl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1ccccc1F
InChIKey: SMMZIHXPNWERBO-LINSIKMZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 333.38, ALogP 2.5, HBA 4, HBD 1, PSA 55.4, QED 0.92