lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nn1c(Cc2ccccc2F)nnc1SCc1cc(=O)oc2cc(O)c(O)cc12
InChIKey: CBQWSABZWIYVAB-UHFFFAOYSA-N
Target: DnaC helicase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AQH7
Assay: Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 414.42, ALogP 2.53, HBA 9, HBD 3, PSA 127.4, QED 0.2
Compound (SMILES): CCOC(=O)CNc1cc(N2CCOCC2)cc(CCc2nc(C)c(CC)o2)n1
InChIKey: SMLNFLDVEZZGKG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY Y1 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding by scintillation counting
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 402.5, ALogP 2.54, HBA 8, HBD 1, PSA 89.72, QED 0.64
Compound (SMILES): CCc1oc(CCc2cc(N3CCOCC3)cc(NC(C)=O)n2)nc1C
InChIKey: XFNFOIHBDGFWSD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG channel in HEK293 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 358.44, ALogP 2.52, HBA 6, HBD 1, PSA 80.49, QED 0.85
Compound (SMILES): CCOc1ccccc1C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: JIURFAHANOPNNF-UHFFFAOYSA-N
Target: DnaC helicase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AQH7
Assay: Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 377.45, ALogP 2.59, HBA 6, HBD 2, PSA 111.38, QED 0.71
Compound (SMILES): CCc1oc(CCc2cc(N3CCOCC3)cc(NCC(F)(F)F)n2)nc1C
InChIKey: PIUFMFUSUAGLGB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY Y1 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding by scintillation counting
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 398.43, ALogP 3.54, HBA 6, HBD 1, PSA 63.42, QED 0.77
Compound (SMILES): Cc1nc(SCc2cc(N3CCOCC3)cc(NCC#N)n2)oc1C
InChIKey: JRMVDMAILBAAPT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY Y1 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding by scintillation counting
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 359.46, ALogP 2.75, HBA 8, HBD 1, PSA 87.21, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1cc(Cl)ccc1Cl)Cc1ccccc1F
InChIKey: GUKXSTARZIHVLU-SJORKVTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 488.41, ALogP 3.36, HBA 4, HBD 2, PSA 92.5, QED 0.6
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cccc(Cl)c1
InChIKey: ZPJHBCJUXSPRTD-CVEARBPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 399.94, ALogP 1.67, HBA 4, HBD 2, PSA 92.5, QED 0.7
Compound (SMILES): Cc1nc(SCc2cc(N3CCOCC3)cc(NCC#N)n2)sc1C
InChIKey: RNDGLTKPDGDXCU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY Y1 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding by scintillation counting
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 375.52, ALogP 3.22, HBA 8, HBD 1, PSA 74.07, QED 0.61
Compound (SMILES): Cc1cc(C)c(OCC(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCCC3)c(C)c1
InChIKey: YGEAEJNUKIWJMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 490.65, ALogP 3.49, HBA 6, HBD 2, PSA 101.57, QED 0.65
Compound (SMILES): O=C(Nc1ccc(F)c(OCCCN2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: MIMKZWXNAZXTBL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 431.55, ALogP 4.02, HBA 4, HBD 2, PSA 62.83, QED 0.64
Compound (SMILES): Cc1nc(-c2c[nH]c(C(=O)O)c2)cs1
InChIKey: OHPWUXLRWDOXFY-UHFFFAOYSA-N
Target: DnaC helicase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AQH7
Assay: Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 208.24, ALogP 2.14, HBA 3, HBD 2, PSA 65.98, QED 0.79
Compound (SMILES): Cl.N#C[C@@H]1CS[C@H]2C[C@](N)(c3ccccc3)C(=O)N12
InChIKey: ILNXQYGLYLJMQH-CHZGQIEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 259.33, ALogP 1.04, HBA 4, HBD 1, PSA 70.12, QED 0.82
Compound (SMILES): CC[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.Cl
InChIKey: ZQQFPPKMYZHMHI-GJRYXAKSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 211.29, ALogP 0.29, HBA 4, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): O=C(NCCc1ccccn1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: BKNLFUYWWCRDDZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.51, ALogP 4.46, HBA 4, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)cc1
InChIKey: BKCDUCVFMKULOP-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.83, ALogP 2.63, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): Cc1ccc(C)c(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1
InChIKey: JAFKJSUWVDTZSI-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.85, ALogP 2.94, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(F)c(OCCCN2CCOCC2)c1
InChIKey: ONFYRYNRAIDLRW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 457.42, ALogP 4.47, HBA 5, HBD 2, PSA 72.06, QED 0.45
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(OCCCN2CCOCC2)c1
InChIKey: QUMNKWHMKZIVEE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 440.44, ALogP 4.13, HBA 4, HBD 1, PSA 50.8, QED 0.5
Compound (SMILES): Cl.N#C[C@@H]1CS[C@H]2C[C@](N)(C3CCCCC3)C(=O)N12
InChIKey: OLXUDTYEYQHTGQ-CHZGQIEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by fluorescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 265.38, ALogP 1.46, HBA 4, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): O=C(O)CCN1CCc2c(c3cc(F)ccc3n2Cc2cccc(/C=C/c3ccc4cc(F)c(F)cc4n3)c2)C1
InChIKey: MTCPOOUEKIOYRD-QPJJXVBHSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 541.57, ALogP 6.66, HBA 4, HBD 1, PSA 58.36, QED 0.25
Compound (SMILES): Cc1nc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c(C)o1
InChIKey: YIVHEIDCCXKPDU-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 360.8, ALogP 1.93, HBA 5, HBD 2, PSA 108.02, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: HTAZKQMMJVVVSK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 355.44, ALogP 3.43, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): O=C(Nc1ccc(OCCCN2CCOCC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: WZFBAJGOZNYFBC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 423.44, ALogP 4.45, HBA 4, HBD 2, PSA 62.83, QED 0.65
Compound (SMILES): Cc1nccn1CC(NC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccccc1
InChIKey: DSZJLBHBEBATRS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 549.64, ALogP 6.16, HBA 5, HBD 1, PSA 55.09, QED 0.27
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccccc1)c1ccccn1
InChIKey: UWQWKEPZJZVFAV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 532.61, ALogP 6.4, HBA 4, HBD 1, PSA 50.16, QED 0.29
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)[C@H](C)c2ccccc2OC)=CC1=O)[C@H](C)c1ccccc1OC
InChIKey: XVOJAMVHTPQUCR-ROJLCIKYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE-induced amyloid beta (1-40) aggregation by thioflavin T fluorescence-based assay
Measurement: IC50 = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 660.94, ALogP 7.39, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c(C)s1
InChIKey: XPPRBNAWVFHDDY-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 375.88, ALogP 3, HBA 4, HBD 2, PSA 81.99, QED 0.76
Compound (SMILES): CC1(C)NS(=O)(=O)Cn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: GCUBYHZIHVJKSE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 396.4, ALogP 0.14, HBA 7, HBD 3, PSA 130.39, QED 0.68
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccccn4)CC3)n2c(C)n1
InChIKey: URKAJHJBVOPDPZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from bovine dopamine D1 receptor
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 336.44, ALogP 2.37, HBA 6, HBD 0, PSA 49.56, QED 0.73
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccc(F)cc4)CC3)c[nH]c2c1=O
InChIKey: SIMWCYPGUODYMF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from bovine dopamine D1 receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 410.5, ALogP 2.32, HBA 6, HBD 1, PSA 60.4, QED 0.72
Compound (SMILES): CCCCn1nc(-c2ccc(C)s2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2
InChIKey: UDMKVJCASYFONX-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 347.4, ALogP 0.91, HBA 8, HBD 0, PSA 96.72, QED 0.52
Compound (SMILES): CCn1nc(-c2ccc(C)o2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: OMBDTWQYYHZDHT-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 287.28, ALogP 0.43, HBA 8, HBD 0, PSA 95.81, QED 0.68
Compound (SMILES): OC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VXYWGTFRKRQDQI-DVYMNCLGSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 297.33, ALogP -0.19, HBA 7, HBD 4, PSA 103.04, QED 0.61
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccccc13)CCN(C)C2
InChIKey: LIYWRBNVQUGPBF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 299.42, ALogP 2.55, HBA 3, HBD 1, PSA 37.27, QED 0.92
Compound (SMILES): CCCOc1cncc2[nH]c3c(=O)n(CCC)c(=O)n(CCC)c3c12
InChIKey: LMDJIXVWEXHGAT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells by scintillation counting
Measurement: Ki = 3.82 nM (pChEMBL 8.420000076293945)
Descriptors: MW 344.42, ALogP 2.65, HBA 6, HBD 1, PSA 81.91, QED 0.71
Compound (SMILES): CN1CCN(C(=O)CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)CC1
InChIKey: SDTFNZLHIZHKSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 486.55, ALogP 0.34, HBA 8, HBD 2, PSA 111.01, QED 0.63
Compound (SMILES): COc1ccc2[nH]c(CN(C)c3ccc(Cl)cc3)c(CCNC(C)=O)c2c1
InChIKey: CZUCQFZBDAJPKO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 385.9, ALogP 4.14, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2ccccc12
InChIKey: KFTIJAFAVAYLNK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-GSK3beta expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 436.48, ALogP 3.3, HBA 7, HBD 1, PSA 86.74, QED 0.41
Compound (SMILES): CCCCn1nc(-c2ccc3ccccc3n2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: WURCSYLFHHVRHA-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.39, ALogP 1.85, HBA 8, HBD 0, PSA 95.56, QED 0.55
Compound (SMILES): O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1
InChIKey: JNIZCXZKVILDQL-XYOKQWHBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 522.05, ALogP 6.89, HBA 4, HBD 1, PSA 58.36, QED 0.25
Compound (SMILES): O=C(O)CCCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1
InChIKey: LGRLMXKAPOROQF-GXDHUFHOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 536.08, ALogP 7.28, HBA 4, HBD 1, PSA 58.36, QED 0.23
Compound (SMILES): COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCCC3)cc1)[C@H](C)S2(=O)=O
InChIKey: CHCVZZOPCAVWNV-HTAPYJJXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): C=C(CCc1ccc(C)cc1)C1=C(C)C(=C)C2CCC(CC#N)C(C)(C)C2=C1
InChIKey: AOIQERYGVZXFRM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 371.57, ALogP 7.26, HBA 1, HBD 0, PSA 23.79, QED 0.53
Compound (SMILES): Cn1cc(C2=C(c3nn(CCCO)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: GGAMBDJPMPWUCD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.43, ALogP 1.87, HBA 7, HBD 2, PSA 102.04, QED 0.5
Compound (SMILES): Cn1cc(C2=C(c3n[nH]c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XJODSAYEFOIWSK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 12270 nM (pChEMBL 4.909999847412109)
Descriptors: MW 343.35, ALogP 2.02, HBA 5, HBD 2, PSA 92.67, QED 0.54
Compound (SMILES): CC(=O)c1ccc(-c2cnc(N)nc2-c2cn(C)c3ccccc23)cc1
InChIKey: CYHAKLALLTXPRQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.4, ALogP 4.09, HBA 5, HBD 1, PSA 73.8, QED 0.57
Compound (SMILES): Fc1cc(COc2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1
InChIKey: CRYOUEVORXBVRJ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 337.78, ALogP 2.98, HBA 5, HBD 1, PSA 56.27, QED 0.82
Compound (SMILES): Cn1c(=O)nc2n(Cc3ccccc3)nc(-c3nc4ccccc4s3)nc-2c1=O
InChIKey: KXUYENFWLPLQIV-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 402.44, ALogP 2.16, HBA 9, HBD 0, PSA 95.56, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: ANYYSWDTIHWUQV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 355.44, ALogP 3.43, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): CC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1.[Br-]
InChIKey: SNHZRZADGXRVTE-YSJJPGTISA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 482.69, ALogP 5.74, HBA 5, HBD 0, PSA 35.53, QED 0.22
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1OCCO
InChIKey: SMKHSRSPGAGESW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.9, ALogP 4.02, HBA 6, HBD 2, PSA 80.68, QED 0.58
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N[C@H](CNC(=O)c2ccoc2)C(=O)O)c1
InChIKey: BXTYXNDFGUQNMY-CYBMUJFWSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 363.35, ALogP 0.31, HBA 6, HBD 3, PSA 149.5, QED 0.64
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: VHFPYVLKEYFCHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in U2OS cells by luciferase transactivation assay
Measurement: EC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 539.64, ALogP 4.64, HBA 8, HBD 2, PSA 114.04, QED 0.3
Compound (SMILES): Cc1cccc(CN2CCN(c3cc(Oc4ccc(CC(C)(Oc5ccccc5)C(=O)O)cc4)nc(N)n3)CC2)c1
InChIKey: MSAVXZXUNVFVGT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in U2OS cells by luciferase transactivation assay
Measurement: EC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 553.66, ALogP 4.95, HBA 8, HBD 2, PSA 114.04, QED 0.28
Compound (SMILES): c1ccc2c(c1)nc(CN1CCOCC1)n1c3ccccc3nc21
InChIKey: AVMOXRBLEWHGTH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.38, ALogP 2.87, HBA 5, HBD 0, PSA 42.66, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: MVUJEJSABJXBFQ-BTAXJDQBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.42, ALogP 2.49, HBA 5, HBD 2, PSA 90.01, QED 0.65
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIKey: YFAZOELJHGOMRH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.39, ALogP 2.86, HBA 6, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OJOTVCSJHUDVKC-OIYPRRECSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): O=C(CN1CC2CCCC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: JFBJCDPDVINJFX-MPRLKSRNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 493.57, ALogP 3.74, HBA 5, HBD 3, PSA 103.43, QED 0.52
Compound (SMILES): Cc1cc(C)c(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)s2)c(C)c1
InChIKey: BXLHNELWHZXRDU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.46, ALogP 4.15, HBA 6, HBD 1, PSA 73.34, QED 0.74
Compound (SMILES): N[C@H]1Cn2c(nc3ncccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: URSWBIWMGHFOFP-OIYPRRECSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1cc(=O)n(C)c2c1cnn2-c1ccc(F)cc1F
InChIKey: WMEYCLAVMZKZCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 449.46, ALogP 3.95, HBA 6, HBD 2, PSA 80.95, QED 0.48
Compound (SMILES): Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(C(F)(F)F)c1
InChIKey: GEYZUIQCDURJOF-HIFRSBDPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 373.37, ALogP 4.53, HBA 3, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1cc(=O)n(C)c2c1cnn2-c1cccc(F)c1
InChIKey: UOCHYPXKBQLBLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 431.47, ALogP 3.81, HBA 6, HBD 2, PSA 80.95, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Oc1cc(=O)n(C)c2c1cnn2-c1cccc(F)c1
InChIKey: QYPQTMUBWFFUFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 432.46, ALogP 3.86, HBA 6, HBD 1, PSA 78.15, QED 0.52
Compound (SMILES): CCn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2C)c2cnn(-c3ccc(F)cc3)c21
InChIKey: WHTJJXZFOGJJAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.5, ALogP 4.29, HBA 6, HBD 2, PSA 80.95, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CCN2CCC1CC2
InChIKey: FHFIEZAUJWXORF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki > 4720 nM (pChEMBL 5.326000213623047)
Descriptors: MW 345.26, ALogP 1.92, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): O=C(Oc1ccc(F)cc1)N1CCN2CCC1CC2
InChIKey: UIEUWYVLTWWADX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 264.3, ALogP 2.1, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Cc1cccc2nc(-c3cccnc3Oc3ccccc3)oc(=O)c12
InChIKey: ZWCLOFDTCJDWEF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 330.34, ALogP 4.35, HBA 5, HBD 0, PSA 65.22, QED 0.56
Compound (SMILES): Cc1cccc(C)c1-c1nnc(NC(=O)c2ccc3c(c2)CCCC3)s1
InChIKey: ZDABWPALDQUMFM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 363.49, ALogP 4.95, HBA 4, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): c1ccc(C2=Nc3ccccc3OC2)cc1
InChIKey: YTRPWVZGQUCPKT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 209.25, ALogP 3.2, HBA 2, HBD 0, PSA 21.59, QED 0.71
Compound (SMILES): O=C1NCCc2c1ccc1[nH]cc(CCNCc3cccc4cccnc34)c21
InChIKey: NXDMLDJTEYAEAK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 370.46, ALogP 3.33, HBA 3, HBD 3, PSA 69.81, QED 0.47
Compound (SMILES): CN(CCN1CCN(c2ccc(F)cc2)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: MLUVBFQPCVSGBZ-LMTLIKQPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.52, ALogP 4.22, HBA 2, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): Cc1cccc(C)c1-c1nnc(NC(=O)c2ccc3c(c2)N(C)C(=O)CO3)s1
InChIKey: TZOKHEMFUMNQIH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.46, ALogP 3.43, HBA 6, HBD 1, PSA 84.42, QED 0.74
Compound (SMILES): Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3cc(F)ccc3F)c21
InChIKey: IBXUWDQYQXOMGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 469.88, ALogP 4.29, HBA 6, HBD 2, PSA 80.95, QED 0.46
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)cc1)N1CCN2CCC1CC2
InChIKey: RJVUHLWHGZVUSV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 322.41, ALogP 3.63, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1cccc2nc(-c3cccnc3N3CCC(C(=O)O)CC3)oc(=O)c12
InChIKey: SXZFUFRFYNXUNN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 365.39, ALogP 2.86, HBA 6, HBD 1, PSA 96.53, QED 0.76
Compound (SMILES): Cc1cccc2nc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)oc(=O)c12
InChIKey: LHSFZFBHRNZRTA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 419.53, ALogP 2.77, HBA 7, HBD 0, PSA 65.71, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(Cc2cnc3ccccc3c2)CC1
InChIKey: BIODYGOZWZNCAG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human recombinant FAAH assessed as hydrolysis of [3H]-AEA after 10 mins by liquid scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 345.45, ALogP 4.72, HBA 2, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C1NCCc2c1ccc1[nH]cc(CCNC(=O)N3CCCNCC3)c21
InChIKey: LHXVNDXPHWSUGM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 355.44, ALogP 1, HBA 3, HBD 4, PSA 89.26, QED 0.66
Compound (SMILES): C[C@H](CC/C=C(\CO)C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChIKey: YWPLTMNXKKXXII-CYWJYPAKSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin) incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 472.71, ALogP 6.21, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): O=C(Oc1ccc(Cl)c(Cl)c1)N1CCN2CCC1CC2
InChIKey: WBRGGQMRYYIKKQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.2, ALogP 3.27, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cn1cccc1/C=C1\SC(Nc2ccc(F)cc2)=NC1=O
InChIKey: QROVLZMSGHFWKM-LCYFTJDESA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 301.35, ALogP 3.25, HBA 4, HBD 1, PSA 46.39, QED 0.87
Compound (SMILES): CCCC(CCC)C(=O)N(C)Cc1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: LGWVQZFCSFTXQP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 381.5, ALogP 5.34, HBA 3, HBD 0, PSA 38.13, QED 0.53
Compound (SMILES): Cc1cccc2cc(/C=C/C(=O)c3ccccc3)c(Cl)nc12
InChIKey: ATJXEFUUCNCHAP-ZHACJKMWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 307.78, ALogP 5.09, HBA 2, HBD 0, PSA 29.96, QED 0.38
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)N1CCN2CCC1CC2
InChIKey: MQZFLDZRBIKMGM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 3.12, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CCc1cc(N(C)C)cc2nc(-c3cccnc3N3CCN(C)CC3)oc(=O)c12
InChIKey: IUQCKKMAKAXVDX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 393.49, ALogP 2.63, HBA 7, HBD 0, PSA 65.71, QED 0.68
Compound (SMILES): CCc1cc(N(C)C)cc2nc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)oc(=O)c12
InChIKey: OQOBACZIQYUHJL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 476.63, ALogP 3.09, HBA 8, HBD 0, PSA 68.95, QED 0.56
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc3ccc(C)cc3nc2Cl)cc1
InChIKey: CUUBGNVRGLJXDQ-JXMROGBWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 337.81, ALogP 5.1, HBA 3, HBD 0, PSA 39.19, QED 0.38
Compound (SMILES): O=C(/C=C/c1cnc2ccccc2c1)C1CC1
InChIKey: BNUARCYGDSEHNY-VMPITWQZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 223.28, ALogP 3.23, HBA 2, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): COc1cc(C(C)C)c2c(=O)oc(-c3cccnc3N3CCN(C)CC3)nc2c1
InChIKey: ANHCGSOKACUTKJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.48, ALogP 3.13, HBA 7, HBD 0, PSA 71.7, QED 0.67
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)OC(C)C)n1Cc1ccccc1
InChIKey: ZCPWDBLBRRKEFS-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 397.5, ALogP 4.05, HBA 7, HBD 0, PSA 66.24, QED 0.42
Compound (SMILES): O=S(=O)(NCc1cccs1)c1ccc(-c2nnc(SCc3ccccc3Cl)o2)cc1
InChIKey: ASJIAILLRMGHSE-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 478.02, ALogP 5.22, HBA 7, HBD 1, PSA 85.09, QED 0.35
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccc(C)cc2)c1
InChIKey: MJTQBEDSIXELDP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.51, ALogP 5.17, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cl)cc(NCc4ccccc4)c3)cc2c1
InChIKey: SKFUFXUGLMAUOW-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 by patch-clamp electrophysiology assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 374.88, ALogP 5.38, HBA 2, HBD 4, PSA 77.69, QED 0.28
Compound (SMILES): COC(=O)NC[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O
InChIKey: XCXDMQHHRXGBFN-LLVKDONJSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.39, ALogP 0.7, HBA 5, HBD 3, PSA 121.8, QED 0.7
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2c(C)cccc2C)c1
InChIKey: GVWYHIZPCLYUEU-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 377.53, ALogP 5.47, HBA 3, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): CC(=O)NC[C@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O
InChIKey: HQNSTJQXDGMCSA-LBPRGKRZSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.39, ALogP 0.48, HBA 4, HBD 3, PSA 112.57, QED 0.7
Compound (SMILES): CC(=O)c1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: RZIQESSYWPXHAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.36, ALogP 4.78, HBA 3, HBD 0, PSA 43.37, QED 0.4
Compound (SMILES): COc1cc(C(C)(C)C)c2c(=O)oc(-c3cccnc3N3CCN(C)CC3)nc2c1
InChIKey: MIHWFNAATVDQHL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 408.5, ALogP 3.31, HBA 7, HBD 0, PSA 71.7, QED 0.66
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1cccs1
InChIKey: FKRJCHJCHZWRJG-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 397.48, ALogP 4.33, HBA 8, HBD 1, PSA 81.15, QED 0.37
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: YGSBJLPWANWGED-HYXYOFMCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 943.13, ALogP 0.14, HBA 18, HBD 11, PSA 294.98, QED 0.11
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC3CSC3)cc2)cc1
InChIKey: SVSPQBLARSVTBK-NYYWCZLTSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 326.42, ALogP 4.09, HBA 4, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): CCc1cc(OC)cc2nc(-c3cccnc3N3CCC[C@H](C(=O)O)C3)oc(=O)c12
InChIKey: YIJFVTHTWPIZQI-AWEZNQCLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.44, ALogP 3.12, HBA 7, HBD 1, PSA 105.76, QED 0.69
Compound (SMILES): CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CC4CC4)CC3)oc(=O)c12
InChIKey: URSQPYXIQMPVNM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 420.51, ALogP 3.35, HBA 7, HBD 0, PSA 71.7, QED 0.61
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: ZXXWZZVFRTXDSC-PBUARHPHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells by competitive binding assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1939.22
Compound (SMILES): CCCO[C@@H](Cc1ccc(NC(=O)CCCC[C@@H]2CCSS2)cc1)C(=O)O
InChIKey: MVIULGKBESUZEE-MSOLQXFVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 373.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 411.59, ALogP 4.76, HBA 5, HBD 2, PSA 75.63, QED 0.38
Compound (SMILES): COc1cccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1
InChIKey: DSUVCQQLIVKLSM-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 450.52, ALogP 2.77, HBA 8, HBD 0, PSA 103.1, QED 0.41
Compound (SMILES): Cn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1cccc(Cl)c1
InChIKey: WIIGJULNGPXVNN-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 388.84, ALogP 4.02, HBA 7, HBD 0, PSA 90.92, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccccc1S(=O)(=O)N[C@H](CNC(=O)c1ccccc1)C(=O)O
InChIKey: FIQYVBUETKUBTC-CYBMUJFWSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 426.47, ALogP 0.25, HBA 6, HBD 3, PSA 146.71, QED 0.55
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(F)F
InChIKey: ANONTXNDTZLCFJ-OLZOCXBDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.41, ALogP 2.47, HBA 3, HBD 1, PSA 66.64, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: GGUFZJIZPROIJW-MNOVXSKESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 447.4, ALogP 1.79, HBA 4, HBD 2, PSA 92.5, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: XDTTYXBUOAVNRJ-NEPJUHHUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 461.43, ALogP 1.84, HBA 4, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): N[C@H]1Cn2c(nc3ccc(OC(F)(F)F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: DSLBJZBRQKQEFC-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 401.31, ALogP 4.02, HBA 4, HBD 1, PSA 53.07, QED 0.52