lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2c(F)cccc2Cl)c2cccc(OC)c12
InChIKey: CMRGHEJSBUSEBX-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 431.85, ALogP 4.68, HBA 6, HBD 1, PSA 77.76, QED 0.25
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(Cl)c2F)c2cccc(OC)c12
InChIKey: HMUBKNQVYXZZOI-ZDLGFXPLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 431.85, ALogP 4.68, HBA 6, HBD 1, PSA 77.76, QED 0.25
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(Cl)c2)c2cccc(OC)c12
InChIKey: GFYGTPODKVZUNL-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 431.85, ALogP 4.68, HBA 6, HBD 1, PSA 77.76, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)CC[C@H](NC(=O)[C@@H](N)Cc3ccccc3)C2=O)c(C)c1
InChIKey: GMWOIXHXLHBKSC-ICSRJNTNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N after 30 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.51, ALogP 1.45, HBA 5, HBD 3, PSA 121.6, QED 0.57
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O
InChIKey: JEQZLTRYTKQZEH-ROUUACIJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N after 30 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 442.9, ALogP 1.48, HBA 5, HBD 3, PSA 121.6, QED 0.56
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)Nc2ccccc2F)C1=O
InChIKey: QWCXCTYSOQJKRL-WMZOPIPTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 426.45, ALogP 0.97, HBA 5, HBD 3, PSA 121.6, QED 0.57
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2cccnc2)n1C
InChIKey: IFDGOHXTIYJDMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 486.45, ALogP 4.64, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): CCCn1c(-c2cccnc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: ITUYJHFAFVQOOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 514.5, ALogP 5.52, HBA 5, HBD 1, PSA 53.4, QED 0.38
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccncc2)n1C
InChIKey: XOMXTKDEJJEEOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 486.45, ALogP 4.64, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): CC1(C)Oc2cc(CNC3C4CC5CC(C4)CC3C5)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: RRWRCWRSJLFICX-LYXSLKDXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 411.59, ALogP 4.72, HBA 4, HBD 3, PSA 61.72, QED 0.67
Compound (SMILES): CC1(C)Oc2cc(CNC3C4CC5CC(C4)CC3C5)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: RRWRCWRSJLFICX-PQFCWSIRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 411.59, ALogP 4.72, HBA 4, HBD 3, PSA 61.72, QED 0.67
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: XCXAXZOQRSPIMU-FAHPWJOKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 384.52, ALogP 4.61, HBA 4, HBD 2, PSA 58.92, QED 0.74
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)O3)C4)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: XCXAXZOQRSPIMU-OJPMKQMKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 384.52, ALogP 4.61, HBA 4, HBD 2, PSA 58.92, QED 0.74
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3ccnc4ncc(=O)[nH]c34)c2)cc1
InChIKey: GCJFIEAUKCZEMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 509.57, ALogP 5.55, HBA 7, HBD 3, PSA 126.82, QED 0.29
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3ccnc4[nH]c(=O)c(C)nc34)c2)cc1
InChIKey: RSCGJRCEEXYOBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 523.6, ALogP 5.85, HBA 7, HBD 3, PSA 126.82, QED 0.27
Compound (SMILES): O=C(Nc1cccc(Oc2ccnc3[nH]c(=O)cnc23)c1)c1cccc(OC(F)(F)F)c1
InChIKey: FXTIGCNVYFXEOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.35, ALogP 4.26, HBA 6, HBD 2, PSA 106.2, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Oc2ccnc3ncc(=O)[nH]c23)c1)c1cccc(OC(F)(F)F)c1
InChIKey: GABDCTLWHFPPNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.35, ALogP 4.26, HBA 6, HBD 2, PSA 106.2, QED 0.48
Compound (SMILES): O=C(O)c1cccc(C[C@@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@@H]2CO)c1
InChIKey: KPSJUBYAIAQGGH-DYESRHJHSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 479.53, ALogP 5.04, HBA 6, HBD 2, PSA 88.88, QED 0.39
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(F)cc(Cl)c2)c2cccc(OC)c12
InChIKey: YYQGYAACTBYLCZ-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.85, ALogP 4.68, HBA 6, HBD 1, PSA 77.76, QED 0.25
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(Cl)ccc2F)c2cccc(OC)c12
InChIKey: WWKATYZGQPFITE-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 431.85, ALogP 4.68, HBA 6, HBD 1, PSA 77.76, QED 0.25
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2F)c2cccc(OC)c12
InChIKey: GQTBTMKXDQSHQA-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 431.85, ALogP 4.68, HBA 6, HBD 1, PSA 77.76, QED 0.25
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)c(F)c2)c2cccc(OC)c12
InChIKey: UMYWLUSLLNGWEK-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.85, ALogP 4.68, HBA 6, HBD 1, PSA 77.76, QED 0.25
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccccc1Cl
InChIKey: FBMDSLDUXYCXSA-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 385.8, ALogP 4.06, HBA 5, HBD 2, PSA 88.76, QED 0.38
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O
InChIKey: MPJWFQWKCYBJIT-ROUUACIJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N after 30 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 487.35, ALogP 1.59, HBA 5, HBD 3, PSA 121.6, QED 0.51
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)Nc2ccc(F)c(F)c2)C1=O
InChIKey: XBRDFIWPISFORX-ROUUACIJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N after 30 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 53430 nM (pChEMBL 4.269999980926514)
Descriptors: MW 444.44, ALogP 1.11, HBA 5, HBD 3, PSA 121.6, QED 0.55
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)NCC(=O)OCc2ccccc2)C1=O
InChIKey: RETPIOCFNJSBIJ-PMACEKPBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N after 30 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 13450 nM (pChEMBL 4.869999885559082)
Descriptors: MW 480.52, ALogP 0.05, HBA 7, HBD 3, PSA 147.9, QED 0.32
Compound (SMILES): CCCn1c(-c2ccncc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: NWVMDLGDYVSADK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 514.5, ALogP 5.52, HBA 5, HBD 1, PSA 53.4, QED 0.38
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)c3cc(C(C)(C)C)n(C)c3C)CC2)c1C
InChIKey: QOTNRKMRALTDAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 410.61, ALogP 3.8, HBA 4, HBD 1, PSA 40.51, QED 0.82
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(C(C)(C)C)n(C)c3C)CC2)c1C
InChIKey: JIMTYJXUIMFECK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 424.63, ALogP 4.19, HBA 4, HBD 1, PSA 40.51, QED 0.71
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)(C)C)n1C.Cl
InChIKey: PTHKODBAQNKPNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.44, ALogP 4.49, HBA 4, HBD 1, PSA 40.51, QED 0.73
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIKey: KCFYEAOKVJSACF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.42, ALogP 5.18, HBA 6, HBD 1, PSA 54.7, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)cnc23)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIKey: SETNKAFRKWUGJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.35, ALogP 5.05, HBA 5, HBD 3, PSA 109, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3ncc(=O)[nH]c23)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIKey: VOFRUKIEICCSTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 477.35, ALogP 5.05, HBA 5, HBD 3, PSA 109, QED 0.36
Compound (SMILES): Cc1nc2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)ccnc2[nH]c1=O
InChIKey: ZJBXZQRQYNPBDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.38, ALogP 5.36, HBA 5, HBD 3, PSA 109, QED 0.33
Compound (SMILES): Cc1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c2[nH]c1=O
InChIKey: CWWQDIIQANAFAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 491.38, ALogP 5.36, HBA 5, HBD 3, PSA 109, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Oc2ccnc3[nH]c(=O)c(O)nc23)c1)c1cccc(OC(F)(F)F)c1
InChIKey: QQUKRLVLWVHJGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 458.35, ALogP 3.97, HBA 7, HBD 3, PSA 126.43, QED 0.41
Compound (SMILES): CC(C)(C)c1cccc(C(=O)Nc2cccc(Oc3ccnc4[nH]c(=O)cnc34)c2)c1
InChIKey: GNSUEEXVDRGUTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.47, ALogP 4.66, HBA 5, HBD 2, PSA 96.97, QED 0.51
Compound (SMILES): CC(C)(C)c1cccc(C(=O)Nc2cccc(Oc3ccnc4ncc(=O)[nH]c34)c2)c1
InChIKey: GVUWTVHHNXJVEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 414.47, ALogP 4.66, HBA 5, HBD 2, PSA 96.97, QED 0.51
Compound (SMILES): Cc1nc2c(Oc3cccc(NC(=O)c4cccc(C(C)(C)C)c4)c3)ccnc2[nH]c1=O
InChIKey: QYVNWNMUPGUBQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.49, ALogP 4.97, HBA 5, HBD 2, PSA 96.97, QED 0.48
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: UHMPCVGLSKFXHR-JUTHDLPNSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(CC(=O)O)cc1)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1
InChIKey: FNARGUMACODUNI-OAQYLSRUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 504.59, ALogP 6.01, HBA 4, HBD 2, PSA 88.52, QED 0.26
Compound (SMILES): CCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(OC)c1
InChIKey: GZSDLXNECOWUFY-FUHWJXTLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain cortex membranes
Measurement: Ki = 4414 nM (pChEMBL 5.360000133514404)
Descriptors: MW 318.5, ALogP 5.57, HBA 2, HBD 1, PSA 29.46, QED 0.67
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(OC)c1
InChIKey: ZVQYLLPGZZZCSV-PKOBYXMFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain cortex membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.53, ALogP 5.96, HBA 2, HBD 1, PSA 29.46, QED 0.59
Compound (SMILES): COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3cccc(C(=O)O)c3)c(=O)c2c1
InChIKey: RCYRDLKSQJZDNH-DHZHZOJOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 443.42, ALogP 4.17, HBA 7, HBD 1, PSA 124.56, QED 0.35
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccc(I)cc3c2=O)cc1
InChIKey: WTKTVCYHQVVXTP-AWNIVKPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 494.29, ALogP 4.86, HBA 4, HBD 1, PSA 72.19, QED 0.41
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccccc3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: MVOWNRVJTZXHJN-RIYZIHGNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): Cc1ccc2nc(CCc3ccccc3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: PRINHAMBHBTIRS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 384.44, ALogP 4.18, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(S(F)(F)(F)(F)F)c3)C2)n1C
InChIKey: WHOZDXFLKLSAJU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor assessed as inhibition of dopamine-induced [35S]GTPgammaS binding by FLIPR assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 521.58, ALogP 6.19, HBA 7, HBD 0, PSA 59.98, QED 0.2
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)C(=O)N(c1ccc(F)c(Cl)c1)C2c1ccccn1
InChIKey: SBCYWFZLMMMDKJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 500.91, ALogP 5.55, HBA 3, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCC2(CC1)C(=O)N(c1ccc(F)c(F)c1)C2c1ccccn1
InChIKey: BPHWNJKVRYIGRB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 516.47, ALogP 5.78, HBA 3, HBD 1, PSA 65.54, QED 0.35
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1NC1CCN(C)CC1
InChIKey: ATIUDCBCVSICHD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CY3A4
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 452.42, ALogP 4.32, HBA 4, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1NC1CCN(C)CC1
InChIKey: DOQWXXFLJCNROA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CY3A4
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 474.41, ALogP 4.32, HBA 6, HBD 2, PSA 79.9, QED 0.62
Compound (SMILES): N#Cc1nccc(-c2ccc(OCCCO)c(C(F)(F)F)c2)n1
InChIKey: CCFPTWLGKMFRNV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 323.27, ALogP 2.8, HBA 5, HBD 1, PSA 79.03, QED 0.86
Compound (SMILES): N#Cc1cccc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: FYQRYAIHFASLNM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.21, ALogP 3.64, HBA 2, HBD 0, PSA 36.68, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(Cl)c1)C2c1ccccn1
InChIKey: GJRHWNWQCQVPBA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 482.92, ALogP 5.42, HBA 3, HBD 1, PSA 65.54, QED 0.51
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCC3(CC2)C(=O)N(c2cccc(Cl)c2)C3c2ccccn2)c1
InChIKey: ZRVLZGPNZDVGMX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 471.95, ALogP 5.01, HBA 4, HBD 1, PSA 89.33, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)c(C)c1
InChIKey: AJTVQZWUKUPHIP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3 nAChR in human IMR32 cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.52, ALogP 5.12, HBA 4, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1N1CCNCC1
InChIKey: ATKZKAYWARYLBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 446.36, ALogP 3.22, HBA 6, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(-c3ccccc3)n2O)n(C)c1=O
InChIKey: OPDYNQABGJZOPS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against human adenosine A3 receptor
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 272.26, ALogP 0.34, HBA 7, HBD 1, PSA 82.05, QED 0.65
Compound (SMILES): Nc1nc(-n2cncn2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: VKUZVOQBVAZHER-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.28, ALogP 0.57, HBA 9, HBD 1, PSA 113.22, QED 0.59
Compound (SMILES): CC(CN1CCCCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: SKRSEMAOUGTIHW-UNEYVMJXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 627.77, ALogP 6.9, HBA 4, HBD 2, PSA 78.51, QED 0.26
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1)N[C@@H]1CCCc2cc(C3(CN4CCCCC4)CC3)ccc21
InChIKey: XVKFTKTYQSDOGT-ROJLCIKYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 639.78, ALogP 6.83, HBA 4, HBD 2, PSA 78.51, QED 0.26
Compound (SMILES): C=C(CN1CCCCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: MYWRAUVBMJOKMA-ROJLCIKYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 625.76, ALogP 6.81, HBA 4, HBD 2, PSA 78.51, QED 0.26
Compound (SMILES): C=C(CN1CCCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: GHBJXDOCTOUSIE-FIRIVFDPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 611.73, ALogP 6.42, HBA 4, HBD 2, PSA 78.51, QED 0.28
Compound (SMILES): C=C(CN1CC[C@H](O)C1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: SUTWITAROAZMMF-LXLYTFERSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 627.73, ALogP 5.39, HBA 5, HBD 3, PSA 98.74, QED 0.28
Compound (SMILES): C=C(CN1CC[C@@H](O)C1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: SUTWITAROAZMMF-VEIFUORISA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 627.73, ALogP 5.39, HBA 5, HBD 3, PSA 98.74, QED 0.28
Compound (SMILES): C=C(CN1CCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: JFIIULISSXNFKU-LOYHVIPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 597.7, ALogP 6.03, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): C=C(CN(C)C)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: QLAMXGAMLQKGLG-FQLXRVMXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 585.69, ALogP 5.88, HBA 4, HBD 2, PSA 78.51, QED 0.31
Compound (SMILES): C=C(CNCCO)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: DTSPNUNPHBMSBL-FQLXRVMXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 601.69, ALogP 4.9, HBA 5, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): C=C(CNCCOC)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: KTYWSLRESUOQOE-LOYHVIPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 615.72, ALogP 5.56, HBA 5, HBD 3, PSA 96.53, QED 0.22
Compound (SMILES): C=C(CNCC1CC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: ODTOWLNRNVZRMB-FIRIVFDPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 611.73, ALogP 6.32, HBA 4, HBD 3, PSA 87.3, QED 0.22
Compound (SMILES): C=C(CNC(C)(C)C)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: LGKHZXIFKYWRMS-LOYHVIPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 613.75, ALogP 6.71, HBA 4, HBD 3, PSA 87.3, QED 0.24
Compound (SMILES): C=C(CNC(C)C)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: AVACJPQOQGXSMI-LOYHVIPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 599.72, ALogP 6.32, HBA 4, HBD 3, PSA 87.3, QED 0.24
Compound (SMILES): C=C(CNC1CCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: MNVHGPUKRNXZDQ-FIRIVFDPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 611.73, ALogP 6.46, HBA 4, HBD 3, PSA 87.3, QED 0.23
Compound (SMILES): C=C(CNC1CCCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: UCKINKNCROLKBD-ROJLCIKYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 625.76, ALogP 6.85, HBA 4, HBD 3, PSA 87.3, QED 0.22
Compound (SMILES): N#Cc1cccc(-c2ccc(OCCCO)c(C(F)(F)F)c2)n1
InChIKey: BZWSHJTYHIFPCS-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.29, ALogP 3.4, HBA 4, HBD 1, PSA 66.14, QED 0.86
Compound (SMILES): CCc1nccn1CCCOc1ccc(-c2cccc(C#N)n2)cc1C(F)(F)F
InChIKey: ZBDGTMRXVORGSD-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 400.4, ALogP 4.87, HBA 5, HBD 0, PSA 63.73, QED 0.53
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(Cl)c1)C2c1ccccn1
InChIKey: YCIFLEOHCOBQNX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.92, ALogP 5.42, HBA 3, HBD 1, PSA 65.54, QED 0.51
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(Cl)c1)C2c1cccc[n+]1[O-]
InChIKey: FTHUGDMAIPIVMA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 498.92, ALogP 4.65, HBA 3, HBD 1, PSA 79.59, QED 0.32
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1
InChIKey: QGNQEODJYRGEJX-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  702 nM (pChEMBL 6.1539998054504395)
Descriptors: MW 161.16, ALogP 0.5, HBA 2, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): CS(=O)(=O)NCCCn1c(C(=O)N2CCC(C(N)=O)(N3CCC(F)(F)CC3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YHONTRPKANXJPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 731.09, ALogP 5.91, HBA 6, HBD 2, PSA 117.74, QED 0.25
Compound (SMILES): C[C@]12CN(c3cccc(C(N)=O)c3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: KVUWKIQSBRUBTH-OIBSYFMQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 498.46, ALogP 2.85, HBA 6, HBD 1, PSA 116.73, QED 0.65
Compound (SMILES): C[C@]12CNC[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: GHCVQFMUOKYVSE-AZQPONJRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.34, ALogP 1.83, HBA 5, HBD 1, PSA 82.43, QED 0.75
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(C)=O)cc1
InChIKey: LJIMSBCRUOKKBY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.8, ALogP 4.05, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): COc1ccc2c(C)nc(NC3=NCC(=O)N3)nc2c1
InChIKey: FQCVODSWRJXDPL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against rat adenosine A2A receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 271.28, ALogP 0.84, HBA 6, HBD 2, PSA 88.5, QED 0.84
Compound (SMILES): CN1C(=O)[C@]2(C)O[C@](C)(C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: GQNKEHHQRCDONG-KZBLUPIWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 2144 nM (pChEMBL 5.670000076293945)
Descriptors: MW 421.33, ALogP 1.23, HBA 6, HBD 0, PSA 107.78, QED 0.63
Compound (SMILES): C[C@]12O[C@](C)(C(=O)N(CC3CC3)C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: FRGRAFLZYZQITN-ZFJWPNLUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 461.4, ALogP 2.01, HBA 6, HBD 0, PSA 107.78, QED 0.64
Compound (SMILES): CC(C)OC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: JSHIZDRCEXIHQN-LPTDTENNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.43, ALogP 3.09, HBA 6, HBD 0, PSA 99.94, QED 0.62
Compound (SMILES): CC(C)[N+]1([O-])C(=O)[C@]2(C)O[C@](C)(C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: VGHMTVPITNSETO-LTMXNZEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 465.38, ALogP 2.02, HBA 7, HBD 0, PSA 127.6, QED 0.37
Compound (SMILES): COc1ccc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc1O
InChIKey: NDMUOKHIDINRHN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of R1881-induced transcriptional activity of human AR V7 truncated mutant expressed in human PC3 cells harboring pGL3-ARR3tk-NLuc after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.26, ALogP 5.84, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): COc1cccc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)c1O
InChIKey: LCIZKKFUFJLBFS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of R1881-induced transcriptional activity of human AR V7 truncated mutant expressed in human PC3 cells harboring pGL3-ARR3tk-NLuc after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.26, ALogP 5.84, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): COc1cc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc(OC)c1O
InChIKey: SPRVBDBKXXKENP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of R1881-induced full length AR transcriptional activity in human LNCAP cells harboring AR2PB-eGFP construct after 72 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.28, ALogP 5.85, HBA 4, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): O=C1N(c2cccc(Cl)c2)C(c2ccccn2)C12CCN(c1nc3cc(F)c(C(F)(F)F)cc3[nH]1)CC2
InChIKey: BPPDNWBUKUHLNZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by whole cell path clamp method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 529.93, ALogP 6.14, HBA 4, HBD 1, PSA 65.12, QED 0.26
Compound (SMILES): O=C1N(c2ccc(F)c(Cl)c2)C(c2ccccn2)C12CCN(c1nc3ccc(Cl)cc3[nH]1)CC2
InChIKey: GMHHJIDHWAEXMJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by whole cell path clamp method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 496.37, ALogP 5.78, HBA 4, HBD 1, PSA 65.12, QED 0.37
Compound (SMILES): O=C1N(c2ccc(F)c(Cl)c2)C(c2ccccn2)C12CCN(c1nc3cc(F)c(Cl)cc3[nH]1)CC2
InChIKey: XVBZNKYJEANPDR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by whole cell path clamp method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 514.36, ALogP 5.92, HBA 4, HBD 1, PSA 65.12, QED 0.35
Compound (SMILES): O=C1N(c2ccc(F)c(Cl)c2)C(c2ccccn2)C12CCN(c1nc3cc(F)c(C(F)(F)F)cc3[nH]1)CC2
InChIKey: XVGFCIHXNZUCGJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 547.92, ALogP 6.28, HBA 4, HBD 1, PSA 65.12, QED 0.24
Compound (SMILES): CC(=O)N[C@@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)CN[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: XMJAAWCCSYVPHR-XOXDSCPRSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Activation of human CD69
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 366.37, ALogP -5, HBA 10, HBD 8, PSA 180.97, QED 0.23
Compound (SMILES): CCNC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: CMOVXERRZHUHFG-LOHFZDIYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 450.42, ALogP 2.28, HBA 5, HBD 1, PSA 102.74, QED 0.7
Compound (SMILES): CC(C)N1C(=O)[C@]2(C)O[C@](C)(C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: JHSQCUULNDDNJI-GOFCXKROSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 449.39, ALogP 2.01, HBA 6, HBD 0, PSA 107.78, QED 0.64
Compound (SMILES): C[C@]12CN(O)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: WZCDHHYZYWOUQJ-AZQPONJRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 395.34, ALogP 1.94, HBA 6, HBD 1, PSA 93.87, QED 0.73
Compound (SMILES): CON1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: ZODCAZDWBFXRMT-MHGIMSBQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 409.36, ALogP 2.11, HBA 6, HBD 0, PSA 82.87, QED 0.7
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccccc3)C2)cc1
InChIKey: NJNSUAFGXKWRID-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 294.35, ALogP 3.39, HBA 3, HBD 0, PSA 41.9, QED 0.87
Compound (SMILES): COc1ccc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)c(OC)c1O
InChIKey: DASNMAIRNLIRCK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of R1881-induced transcriptional activity of human AR V7 truncated mutant expressed in human PC3 cells harboring pGL3-ARR3tk-NLuc after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.28, ALogP 5.85, HBA 4, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1)C(=O)OC#N
InChIKey: KGMXXXLUOOBEMV-QPTFRZOZSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by whole cell path clamp method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 527, ALogP 4.8, HBA 5, HBD 1, PSA 102.74, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(C1CC1)C2c1ccc(Cl)cc1)C(=O)OC
InChIKey: RRMBVPYTHPGHKL-SQWITBJMSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by whole cell path clamp method
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 448.01, ALogP 4.24, HBA 4, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC1OC(CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O
InChIKey: ZCJHPTKRISJQTN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 302.28, ALogP 1.72, HBA 5, HBD 2, PSA 100.9, QED 0.86
Compound (SMILES): O=C1C(I)=CC(=C(c2ccccc2C(=O)O)C2C=C(I)C(=O)C(I)=C2)C=C1I
InChIKey: XFVAPPZPLDQBHT-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit (SINGLE PROTEIN), Saccharomyces cerevisiae
UniProt: P05453
Assay: Inhibition of yeast prion protein Sup35 infection of PSI yeast spheroplast cells
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 821.91, ALogP 6.2, HBA 3, HBD 1, PSA 71.44, QED 0.37
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NC(C)C)sc2n1
InChIKey: ZFSLBQWSGJCDLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human recombinant M4 muscarinic acetylcholine receptor assessed as calcium mobilization by FLIPR analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 263.37, ALogP 2.63, HBA 4, HBD 2, PSA 68.01, QED 0.87
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccccc3)sc2n1
InChIKey: TVPQYKDHFUUDKK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human recombinant M4 muscarinic acetylcholine receptor assessed as calcium mobilization by FLIPR analysis
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 311.41, ALogP 3.43, HBA 4, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccco3)sc2n1
InChIKey: XTLOKLFSWDKPNP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.37, ALogP 3.02, HBA 5, HBD 2, PSA 81.15, QED 0.78
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NC3CC3)sc2n1
InChIKey: UUPIXVFXQKCVSJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.35, ALogP 2.39, HBA 4, HBD 2, PSA 68.01, QED 0.87
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(Cl)cc3)sc2n1
InChIKey: FPRULFHDSFKYBV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human recombinant M4 muscarinic acetylcholine receptor assessed as calcium mobilization by FLIPR analysis
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.86, ALogP 4.08, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1
InChIKey: NZLBHDRPUJLHCE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.5, ALogP 4.39, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): Cc1ccoc1C(=O)NCc1occc1C(=O)O
InChIKey: OJHDQUZDECMSGV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 249.22, ALogP 1.81, HBA 4, HBD 2, PSA 92.68, QED 0.86
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc(Br)c(Br)o1
InChIKey: FQFFYVYBFUVPGG-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 512.2, ALogP 3.51, HBA 5, HBD 2, PSA 83.27, QED 0.55