lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)C(c3ccc(C#N)cc3)c3cccnc3)CC2)cc1
InChIKey: DOTQGOWEPGZREI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.56, ALogP 2.84, HBA 6, HBD 0, PSA 94.37, QED 0.58
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: XCJMUIWIEQFAQX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.43, ALogP 6.32, HBA 4, HBD 0, PSA 32.26, QED 0.42
Compound (SMILES): O=C(C(c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: OJFZYAQGMWSUID-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 459.9, ALogP 5.23, HBA 3, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): Cc1nc(-n2ccc(-c3ccccc3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: CTBMGYGHXFJGEB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 401.49, ALogP 4.2, HBA 5, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): Cc1nc(-n2ccc(OCc3ccccc3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: DIPVPFWFBPWNMR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.52, ALogP 4.11, HBA 6, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): Cc1nc(-n2ccc(CCc3ccccc3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: GSPSPIYEHKAXTG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.55, ALogP 4.32, HBA 5, HBD 1, PSA 63.99, QED 0.48
Compound (SMILES): COc1ccn(-c2nc(C)c(C(=O)NCc3ccccc3)s2)c(=O)c1
InChIKey: QNEITNWZOMGSRC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 355.42, ALogP 2.54, HBA 6, HBD 1, PSA 73.22, QED 0.76
Compound (SMILES): Cc1nc(-n2ccc(OCCC3CC3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: HFVOEUOCDIYZFY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.51, ALogP 3.71, HBA 6, HBD 1, PSA 73.22, QED 0.62
Compound (SMILES): Cc1nc(-n2ccc(OCC3CCCO3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: ADEUYAXXUHPWMD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 425.51, ALogP 3.09, HBA 7, HBD 1, PSA 82.45, QED 0.63
Compound (SMILES): Cc1nc(-n2ccc(OCc3cscn3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: FYZZFGYHRGTQFW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 438.53, ALogP 3.57, HBA 8, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): Cc1nc(-n2ccc(C(F)(F)F)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: KFNLQPPLNYTFSC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 393.39, ALogP 3.55, HBA 5, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): Cc1ccn(-c2nc(C)c(C(=O)NCc3ccccc3)s2)c(=O)c1
InChIKey: DZQSFRXJJGQWBU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 339.42, ALogP 2.84, HBA 5, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): Cc1nc(-n2ccc(C3CC3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: HRSBVCJITWRGQF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.46, ALogP 3.41, HBA 5, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): Cc1nc(-n2ccccc2=O)sc1C(=O)NCc1ccccc1
InChIKey: BKFXBZYLQGXCNC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 325.39, ALogP 2.53, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: FZWTUTSNVNMLPN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 341.39, ALogP 2.24, HBA 6, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1ccc(F)cc1
InChIKey: KHIDEYHOVWAHBR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 359.38, ALogP 2.38, HBA 6, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1cccc(F)c1
InChIKey: BHUCOKRFLNIIRI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.38, ALogP 2.38, HBA 6, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1ccc(F)c(F)c1
InChIKey: RQIVVIRLGLYLGN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 377.37, ALogP 2.52, HBA 6, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCCc1ccc(F)cc1
InChIKey: HGWXLMRDZPZHIF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 373.41, ALogP 2.42, HBA 6, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1ccncc1
InChIKey: SOWJLDHBDIKHKP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 342.38, ALogP 1.63, HBA 7, HBD 2, PSA 97.11, QED 0.75
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCC1CC1
InChIKey: KMQBABMBEFDUTM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 305.36, ALogP 1.45, HBA 6, HBD 2, PSA 84.22, QED 0.9
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCCC1CC1
InChIKey: DIIHHZJGTKSBTH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 319.39, ALogP 1.84, HBA 6, HBD 2, PSA 84.22, QED 0.88
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CCO3)no1
InChIKey: XZXHOWLLQMKXJY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 468.43, ALogP 3.42, HBA 6, HBD 1, PSA 97.14, QED 0.74
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3cnoc3C3CC3)CC2)C1
InChIKey: ZXZGMDXUBLTSEJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 494.47, ALogP 3.99, HBA 6, HBD 1, PSA 97.14, QED 0.69
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3c[nH]nc3C3CC3)CC2)C1
InChIKey: BRWHZLLOCHLOME-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 493.49, ALogP 3.72, HBA 5, HBD 2, PSA 99.79, QED 0.68
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3cc(Cl)ccn3)CC2)C1
InChIKey: PZYPEGCFALLNPN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 498.89, ALogP 4.17, HBA 5, HBD 1, PSA 84, QED 0.69
Compound (SMILES): Cc1cnc(C(=O)N2CCC3(CC2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CCO3)cn1
InChIKey: PQYMJXVHZPEJPU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 479.46, ALogP 3.22, HBA 6, HBD 1, PSA 96.89, QED 0.73
Compound (SMILES): O=C1Cc2cc(C(=O)N3CCC4(CC3)CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CCO4)ccc2N1
InChIKey: NJIGCMIZHUSYLF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 518.49, ALogP 3.62, HBA 5, HBD 2, PSA 100.21, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CCO2
InChIKey: QREFQTAYYYVYBN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 427.47, ALogP 3.98, HBA 3, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): O=C(CC1CC1)N1CCC2(CC1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CCO2
InChIKey: MJSPEDAFJRQTOS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 425.45, ALogP 3.73, HBA 3, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)C3CCCCC3)CC2)C1
InChIKey: CUVABMIBYDVJPI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 469.5, ALogP 4.39, HBA 4, HBD 1, PSA 71.11, QED 0.71
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)C3(c4ccccc4)CC3)CC2)C1
InChIKey: PDXOHOMNGKKBMN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 503.52, ALogP 4.54, HBA 4, HBD 1, PSA 71.11, QED 0.67
Compound (SMILES): COc1ccccc1CC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(OC(F)(F)F)cc1)CCO2
InChIKey: TYHOSHZJGVKBAJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 507.51, ALogP 4.06, HBA 5, HBD 1, PSA 80.34, QED 0.66
Compound (SMILES): O=C(Cc1ccccn1)N1CCC2(CC1)CN(C(=O)Nc1ccc(OC(F)(F)F)cc1)CCO2
InChIKey: FPFLNFOQNVKAFN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 478.47, ALogP 3.45, HBA 5, HBD 1, PSA 84, QED 0.73
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: MODRQQIMIZFZPC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 499.44, ALogP 4.4, HBA 4, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): S=C1NC2/C(=C/c3ccccc3)CNCC2C(c2ccccc2)N1
InChIKey: NASWNKJUEZDISD-LFIBNONCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 19270 nM (pChEMBL 4.710000038146973)
Descriptors: MW 335.48, ALogP 2.88, HBA 2, HBD 3, PSA 36.09, QED 0.74
Compound (SMILES): S=C1NC2/C(=C/c3ccccc3Cl)CNCC2C(c2ccccc2Cl)N1
InChIKey: ULTQRBSNPGXDHC-UKTHLTGXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 32290 nM (pChEMBL 4.489999771118164)
Descriptors: MW 404.37, ALogP 4.18, HBA 2, HBD 3, PSA 36.09, QED 0.66
Compound (SMILES): COc1ccccc1/C=C1\CNCC2C1NC(=S)NC2c1ccccc1OC
InChIKey: LWWIMYKKFBLYLV-RVDMUPIBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.53, ALogP 2.89, HBA 4, HBD 3, PSA 54.55, QED 0.69
Compound (SMILES): Cc1ccc(/C=C2\CNCC3C2NC(=S)NC3c2ccc(C)cc2)cc1
InChIKey: YQCQZYAJJOSYON-WOJGMQOQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 37470 nM (pChEMBL 4.429999828338623)
Descriptors: MW 363.53, ALogP 3.49, HBA 2, HBD 3, PSA 36.09, QED 0.71
Compound (SMILES): S=C1NC2/C(=C/c3ccc(Cl)cc3)CNCC2C(c2ccc(Cl)cc2)N1
InChIKey: PZPVJFQTDWDACU-NTEUORMPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 404.37, ALogP 4.18, HBA 2, HBD 3, PSA 36.09, QED 0.66
Compound (SMILES): Fc1ccc(/C=C2\CNCC3C2NC(=S)NC3c2ccc(F)cc2)cc1
InChIKey: JBCXXGLQQIFZNP-NTEUORMPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 37220 nM (pChEMBL 4.429999828338623)
Descriptors: MW 371.46, ALogP 3.16, HBA 2, HBD 3, PSA 36.09, QED 0.71
Compound (SMILES): C1=C(c2ccccc2)N2C(=NC3=C(CNC/C3=C\c3ccccc3)C2c2ccccc2)S1
InChIKey: GHLUFKQBBJSVCU-XQNSMLJCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 433.58, ALogP 6.09, HBA 4, HBD 1, PSA 27.63, QED 0.54
Compound (SMILES): Clc1ccccc1/C=C1\CNCC2=C1N=C1SC=C(c3ccccc3)N1C2c1ccccc1Cl
InChIKey: OHPJBWPFNZCIEX-XSFVSMFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 502.47, ALogP 7.39, HBA 4, HBD 1, PSA 27.63, QED 0.4
Compound (SMILES): COc1ccccc1/C=C1\CNCC2=C1N=C1SC=C(c3ccccc3)N1C2c1ccccc1OC
InChIKey: UVPDOOCKENGVQL-CJLVFECKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 493.63, ALogP 6.1, HBA 6, HBD 1, PSA 46.09, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: YZCPCXJPIAGFNJ-NVCOUDKRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1029.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2Cc3c([nH]c4ccccc34)CN(C2=O)[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: QFXBKPNJQYMVFO-ZEOBBGOTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1029.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2Cc3c([nH]c4ccccc34)CN(C2=O)[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: QFXBKPNJQYMVFO-GGPNWVMRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1029.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: PFIUTNKWIPQLFJ-KMZPNFOHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 964.18, ALogP 0.56, HBA 13, HBD 11, PSA 313.27, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: PFIUTNKWIPQLFJ-SSWIEVNESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 964.18, ALogP 0.56, HBA 13, HBD 11, PSA 313.27, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: QNNQRULKTQBKDB-RTDQNSAVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 990.22, ALogP 0.82, HBA 13, HBD 10, PSA 304.48, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: QNNQRULKTQBKDB-CDYDNPHRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 990.22, ALogP 0.82, HBA 13, HBD 10, PSA 304.48, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: DBXRUVMQELKXAA-RTDQNSAVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 990.22, ALogP 0.65, HBA 13, HBD 10, PSA 304.48, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: DBXRUVMQELKXAA-AVJKOFTDSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 990.22, ALogP 0.65, HBA 13, HBD 10, PSA 304.48, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WDZHTXUSYGCGPY-KOOAXUMWSA-N
Target: Guanine nucleotide-binding protein G(q) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P50148
Assay: Agonist activity at RLucII-tagged Galpha-q (unknown origin) expressed in HEK293 cells co-expressing human UT/GFP10-tagged G-gamma assessed as activation of Galpha-q by BRET assay
Measurement: EC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1017.25
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: DPJQHVMKIJQTCX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.89, ALogP 6.56, HBA 3, HBD 0, PSA 19.37, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)nc3)CC2)cc1
InChIKey: RLKGUNQJMYDNRM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.43, ALogP 6.32, HBA 4, HBD 0, PSA 32.26, QED 0.42
Compound (SMILES): N#Cc1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: COTNVRIGCSTBHG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.45, ALogP 5.78, HBA 4, HBD 0, PSA 43.16, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(N(c3ccc(C#N)cc3)c3cccnc3)CC2)cc1
InChIKey: FNJIMNLSIQAWTL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 432.55, ALogP 4.16, HBA 6, HBD 0, PSA 77.3, QED 0.6
Compound (SMILES): FC(F)(F)c1ccc(N(c2cncnc2)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: RVXOAGNZYPWFFX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.42, ALogP 5.72, HBA 5, HBD 0, PSA 45.15, QED 0.46
Compound (SMILES): N#Cc1ccc(C(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c2cccnc2)cc1
InChIKey: KIOFMOLFMSYGIQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.46, ALogP 4.45, HBA 4, HBD 0, PSA 60.23, QED 0.59
Compound (SMILES): O=C(C(c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)nc2)CC1
InChIKey: NMIILRZYAIUZRW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.89, ALogP 4.63, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): O=C(C(c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: QODANUKDEHILIF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 460.89, ALogP 4.63, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)C(c3ccc(Cl)cc3)c3cccnc3)CC2)cc1
InChIKey: MAEQYLYKCWECPE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 469.99, ALogP 3.62, HBA 5, HBD 0, PSA 70.58, QED 0.57
Compound (SMILES): Nc1ccc2c(c1)C(=O)C(CCN1CCC(C(=O)c3ccc(F)cc3O)CC1)CC2
InChIKey: QKQVYZVGWKRGIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 410.49, ALogP 3.84, HBA 5, HBD 2, PSA 83.63, QED 0.58
Compound (SMILES): CC(=O)c1ccc2c(c1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: FDVGEVSBRKQEIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.48, ALogP 4.79, HBA 5, HBD 0, PSA 63.41, QED 0.57
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2cc(-c3ccccc3)ccc21
InChIKey: NVAPLAXQQUNGEK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 454.55, ALogP 6.26, HBA 4, HBD 0, PSA 46.34, QED 0.37
Compound (SMILES): CC(=O)c1ccc2c(c1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
InChIKey: LLIGDFVOQDLKCR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 407.49, ALogP 4.37, HBA 4, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2cc(-c3ccccc3)ccc21
InChIKey: GAGGYGBCJAECAZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.55, ALogP 5.83, HBA 3, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(O)C(CCN1CCC(c3noc4cc(F)ccc34)CC1)CC2
InChIKey: SUDIGTAQRKSJKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.49, ALogP 4.74, HBA 6, HBD 1, PSA 92.64, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3ccc([N+](=O)[O-])cc3C2O)CC1
InChIKey: FMPGJOKHIUMWLA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 411.5, ALogP 3.41, HBA 6, HBD 1, PSA 79.08, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3ccc(N)cc3C2O)CC1
InChIKey: IGSCNTHMJYUKQD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 381.52, ALogP 3.09, HBA 5, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): Nc1ccc2c(c1)C(O)C(CCN1CCC(c3noc4cc(F)ccc34)CC1)CC2
InChIKey: LNIMWHNBBWKUND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 409.51, ALogP 4.41, HBA 5, HBD 2, PSA 75.52, QED 0.62
Compound (SMILES): Nc1ccc2c(c1)C(O)C(CCN1CCC(C(=O)c3ccc(F)cc3O)CC1)CC2
InChIKey: VOVXPCSLEFSNJQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 412.51, ALogP 3.69, HBA 5, HBD 3, PSA 86.79, QED 0.52
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XCJLVDRQFATWPP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 437.47, ALogP 4.89, HBA 6, HBD 0, PSA 89.48, QED 0.42
Compound (SMILES): Cc1ccccc1CN1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: WXWZTJHZVPXAHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.5, ALogP 6.21, HBA 3, HBD 0, PSA 19.37, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(N2CCC(N(c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)cc1
InChIKey: GHDKWWRARPMTNA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 465.44, ALogP 6.93, HBA 3, HBD 0, PSA 19.37, QED 0.39
Compound (SMILES): N#Cc1ccccc1N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: FUCHTSBIUIZRIS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 422.45, ALogP 5.78, HBA 4, HBD 0, PSA 43.16, QED 0.53
Compound (SMILES): Cc1c(CC(=O)NCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: UPOOCQONPNXLKC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 production by RIA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 430.5, ALogP 2.65, HBA 5, HBD 2, PSA 88.4, QED 0.6
Compound (SMILES): Cc1c(CC(=O)NCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: NAZLHSFOMVGUEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using arachidonic acid as substrate assessed as decrease in PGE2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 444.53, ALogP 3.04, HBA 5, HBD 2, PSA 88.4, QED 0.52
Compound (SMILES): Cc1c(CC(=O)NC(CO[N+](=O)[O-])C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: BNBDZFFKPLLERD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.51, ALogP 2.32, HBA 8, HBD 2, PSA 157.84, QED 0.31
Compound (SMILES): Cc1c(CC(=O)NC(CO[N+](=O)[O-])C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: VCKVZEJMHYLIEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.51, ALogP 2.32, HBA 8, HBD 2, PSA 157.84, QED 0.31
Compound (SMILES): Cc1c(CC(=O)NC(CCO[N+](=O)[O-])C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: GDEMRZBZXNJGFE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using arachidonic acid as substrate assessed as decrease in PGE2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 533.53, ALogP 2.71, HBA 8, HBD 2, PSA 157.84, QED 0.28
Compound (SMILES): Cc1c(CC(=O)NC(CO)C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: CWIYHOKBPKOCHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.51, ALogP 2.1, HBA 6, HBD 3, PSA 125.7, QED 0.46
Compound (SMILES): Cc1c(CC(=O)NC(CO)C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: LYJNRGFCMLOFNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.51, ALogP 2.1, HBA 6, HBD 3, PSA 125.7, QED 0.46
Compound (SMILES): Cc1c(CC(=O)NC(CCO)C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: QNRLLTOZLZHBBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using arachidonic acid as substrate assessed as decrease in PGE2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 488.54, ALogP 2.49, HBA 6, HBD 3, PSA 125.7, QED 0.42
Compound (SMILES): Cc1c(C(N)C(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: UGEHBVDSAURCGJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 490.51, ALogP 2.32, HBA 8, HBD 2, PSA 146.56, QED 0.27
Compound (SMILES): Cc1c(C(N)C(=O)NCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: GQHCZBMCSKMNBG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.54, ALogP 2.71, HBA 8, HBD 2, PSA 146.56, QED 0.25
Compound (SMILES): Cc1c(C(N)C(=O)NCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: MSKAWBBFSHBBTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 2.1, HBA 6, HBD 3, PSA 114.42, QED 0.52
Compound (SMILES): Cc1c(C(N)C(=O)NCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: GKSBLNOKXDBZNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.54, ALogP 2.49, HBA 6, HBD 3, PSA 114.42, QED 0.45
Compound (SMILES): Cc1c(C(N)C(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: QJLPOYOMVVGYGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 491.5, ALogP 2.75, HBA 9, HBD 1, PSA 143.76, QED 0.21
Compound (SMILES): Cc1c(CC(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: DDCPJAIQOLZJQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.5, ALogP 2.86, HBA 7, HBD 1, PSA 120.54, QED 0.29
Compound (SMILES): Cc1c(CC(=O)NCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: UCSNDVSORNUVDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.53, ALogP 3.25, HBA 7, HBD 1, PSA 120.54, QED 0.27
Compound (SMILES): Cc1c(CC(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: IVQJGLCSKNJIAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 475.5, ALogP 2.86, HBA 7, HBD 1, PSA 120.54, QED 0.29
Compound (SMILES): Cc1c(CC(=O)NCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: YGFGNKIWBGWQFL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.53, ALogP 3.25, HBA 7, HBD 1, PSA 120.54, QED 0.27
Compound (SMILES): Cc1c(CC(=O)NCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: HYKQBYWDOROHEG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using arachidonic acid as substrate assessed as decrease in PGE2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 430.5, ALogP 2.65, HBA 5, HBD 2, PSA 88.4, QED 0.6
Compound (SMILES): Cc1c(CC(=O)NCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: REABNDGYSHQLKZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.53, ALogP 3.04, HBA 5, HBD 2, PSA 88.4, QED 0.52
Compound (SMILES): O=C(c1cc(C(F)(F)F)n[nH]1)N(Cc1ccc(O)cc1F)CC1CCC1
InChIKey: DDRVQSNEKTZLSB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 371.33, ALogP 3.72, HBA 3, HBD 2, PSA 69.22, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCS)(C(=O)O)C[C@@H]1N
InChIKey: ZVRTZHNILOAEHH-HGZSSABNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Hong Kong/8/1968 (H3N2) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 440.58, ALogP -0.67, HBA 9, HBD 7, PSA 162.34, QED 0.15
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: BGOILNQFBXDSIU-NMZGEQPUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Hong Kong/8/1968 (H3N2) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 730.86, ALogP -3.75, HBA 16, HBD 12, PSA 324.68, QED 0.06
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCCCCCCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: JGHPRQQKDFHAJM-AKNNUNGISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Hong Kong/8/1968 (H3N2) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 815.02, ALogP -1.41, HBA 16, HBD 12, PSA 324.68, QED 0.05