lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/C(=N\O)c2cc3ccccc3cc2O)c(OC)c1
InChIKey: FGOOGNMTMIFHSW-FHZAAABNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in L-DOPA oxidase activity using L-DOPA substrate
Measurement: IC50 = 22960 nM (pChEMBL 4.639999866485596)
Descriptors: MW 349.39, ALogP 4.45, HBA 5, HBD 2, PSA 71.28, QED 0.41
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=N\O)c2cc3ccccc3cc2O)c1
InChIKey: FHVGLYSWHLEDFD-IKVRNCAISA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in L-DOPA oxidase activity using L-DOPA substrate
Measurement: IC50 = 21880 nM (pChEMBL 4.659999847412109)
Descriptors: MW 349.39, ALogP 4.45, HBA 5, HBD 2, PSA 71.28, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(=N\O)c2cc3ccccc3cc2O)cc1OC
InChIKey: PMHGEVBVKIAZTE-VPKAOOEUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in L-DOPA oxidase activity using L-DOPA substrate
Measurement: IC50 = 42270 nM (pChEMBL 4.369999885559082)
Descriptors: MW 349.39, ALogP 4.45, HBA 5, HBD 2, PSA 71.28, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=N\O)c2cc3ccccc3cc2O)cc(OC)c1
InChIKey: DXTLPYQRXVCXMB-SMHSOALZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in L-DOPA oxidase activity using L-DOPA substrate
Measurement: IC50 = 52850 nM (pChEMBL 4.28000020980835)
Descriptors: MW 349.39, ALogP 4.45, HBA 5, HBD 2, PSA 71.28, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccccc1)CC2
InChIKey: DFKOUZPGEZPWIR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 351.45, ALogP 4.22, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccccc1F)CC2
InChIKey: DIIOLNBFAAJGOK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 369.44, ALogP 4.35, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccccc1Cl)CC2
InChIKey: ORVGNCUMDQABGW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 385.89, ALogP 4.87, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccccc1OC)CC2
InChIKey: JSYWGMUQSXFHSI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 381.47, ALogP 4.22, HBA 4, HBD 0, PSA 48, QED 0.78
Compound (SMILES): COc1cc(C(=O)N2CCc3cc(OC)c(OC4CCCC4)cc3C2)ccc1O
InChIKey: LIWHTGFBMUUDCZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 397.47, ALogP 3.93, HBA 5, HBD 1, PSA 68.23, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(Cc1ccccc1F)CC2
InChIKey: RNATVJQFNGBLNH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 355.45, ALogP 4.71, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): COc1cc(CN2CCc3cc(OC)c(OC4CCCC4)cc3C2)ccc1O
InChIKey: LEESXCIZKAVLHS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 383.49, ALogP 4.29, HBA 5, HBD 1, PSA 51.16, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccccn1)CC2
InChIKey: UEPIOGXTMVWFPM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 352.43, ALogP 3.61, HBA 4, HBD 0, PSA 51.66, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccncc1)CC2
InChIKey: FUKKHTDLZPZZOU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.43, ALogP 3.61, HBA 4, HBD 0, PSA 51.66, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(Cc1ccncc1)CC2
InChIKey: JFTATCNGOJPNLD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 338.45, ALogP 3.97, HBA 4, HBD 0, PSA 34.59, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1)CC2
InChIKey: XVPCSCWNHKRIHR-DBXWQHBBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.48, ALogP 1.31, HBA 6, HBD 3, PSA 99.46, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)[C@H]1CC[C@H](N)CC1)CC2.Cl
InChIKey: KBRTZTUYCZVCFZ-UHSGGMBLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.51, ALogP 3.42, HBA 4, HBD 1, PSA 64.79, QED 0.88
Compound (SMILES): O=c1[nH]c2cc(Nc3ccccc3)ccc2c(=O)n1O
InChIKey: AURWPQNSZSXFNS-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 269.26, ALogP 1.67, HBA 5, HBD 3, PSA 87.12, QED 0.62
Compound (SMILES): O=c1[nH]c2cc(N3CCCC3)ccc2c(=O)n1O
InChIKey: PBUOGWRHBIQCHZ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 247.25, ALogP 0.53, HBA 5, HBD 2, PSA 78.33, QED 0.72
Compound (SMILES): CC(=O)Nc1cccc2c(=O)n(O)c(=O)[nH]c12
InChIKey: PNYRIQYCYVJQLL-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 235.2, ALogP -0.11, HBA 5, HBD 3, PSA 104.19, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc2c(=O)n(O)c(=O)[nH]c2c1
InChIKey: AINBDMJFHOKBDF-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 235.2, ALogP -0.11, HBA 5, HBD 3, PSA 104.19, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: RWNWCNOAQDDIML-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 235.2, ALogP -0.11, HBA 5, HBD 3, PSA 104.19, QED 0.6
Compound (SMILES): Cn1c(=O)n(O)c(=O)c2ccccc21
InChIKey: QCGCUWDHBCFTMF-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 192.17, ALogP -0.06, HBA 5, HBD 1, PSA 64.23, QED 0.59
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c(=O)n1O
InChIKey: LHUAXJKEEHEXBJ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 204.19, ALogP 0.44, HBA 4, HBD 2, PSA 75.09, QED 0.66
Compound (SMILES): COC(=O)c1nc(-c2ccccc2)[nH]c(=O)c1O
InChIKey: BRHZBRCRKPOREU-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 246.22, ALogP 0.93, HBA 5, HBD 2, PSA 92.28, QED 0.77
Compound (SMILES): CNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: MAOSMWFVKCTXKC-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 251.27, ALogP 0.56, HBA 5, HBD 3, PSA 95.08, QED 0.73
Compound (SMILES): CCCNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: ALUPPRVCIAFOBK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 279.32, ALogP 1.34, HBA 5, HBD 3, PSA 95.08, QED 0.79
Compound (SMILES): O=C(NCCO)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: WOXDJSYJQCOUFI-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 281.29, ALogP -0.07, HBA 6, HBD 4, PSA 115.31, QED 0.63
Compound (SMILES): O=C(c1nc(-c2cccs2)[nH]c(=O)c1O)N1CCCC1
InChIKey: SWLZASQLUKMKPC-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 291.33, ALogP 1.44, HBA 5, HBD 2, PSA 86.29, QED 0.88
Compound (SMILES): CCC(C)NC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: VHPLAPYKPDNJDR-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 293.35, ALogP 1.73, HBA 5, HBD 3, PSA 95.08, QED 0.8
Compound (SMILES): FC(F)(F)c1cccc(NC(=S)NCCc2ccccc2)c1
InChIKey: JRMUKNKNVDZSFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.37, ALogP 4.23, HBA 1, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): CC(C)CCNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: NTGFUEWACPUNSW-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.38, ALogP 1.98, HBA 5, HBD 3, PSA 95.08, QED 0.79
Compound (SMILES): CC(=O)NCCNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: ALUVCLPPWQSXKB-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.35, ALogP 0.07, HBA 6, HBD 4, PSA 124.18, QED 0.58
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: LRYHVHKXKKFQHY-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.33, ALogP 2.6, HBA 5, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): O=C(Nc1cccnc1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: FNXLGHXWYRMSSR-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 314.33, ALogP 1.85, HBA 6, HBD 3, PSA 107.97, QED 0.68
Compound (SMILES): O=C(NCCN1CCOCC1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: GLTQZHKFZSMSLI-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.4, ALogP 0.27, HBA 7, HBD 3, PSA 107.55, QED 0.71
Compound (SMILES): CC(C)CCNC(=O)c1nc(-c2ccc(CN3CCOCC3)cc2)[nH]c(=O)c1O
InChIKey: DRIMKGJHOXRCIC-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.48, ALogP 1.75, HBA 6, HBD 3, PSA 107.55, QED 0.65
Compound (SMILES): CC(C)CCNC(=O)c1nc(-c2ccc(CN(C)C)cc2)[nH]c(=O)c1O
InChIKey: BUCBZUFRICFSOI-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.44, ALogP 1.98, HBA 5, HBD 3, PSA 98.32, QED 0.7
Compound (SMILES): CC(C)CCNC(=O)c1nc(C2CCCCN2)[nH]c(=O)c1O
InChIKey: KVBUWUQGKUGKGO-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.38, ALogP 1.07, HBA 5, HBD 4, PSA 107.11, QED 0.65
Compound (SMILES): CC(C)CCNC(=O)c1nc(C2CCCCN2C)[nH]c(=O)c1O
InChIKey: MGMPIAQXIRSXOC-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 322.41, ALogP 1.41, HBA 5, HBD 3, PSA 98.32, QED 0.76
Compound (SMILES): CC(C)CCNC(=O)c1nc(C2CCCN(C)C2)[nH]c(=O)c1O
InChIKey: IPGCPBKEEVZCDW-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.41, ALogP 1.06, HBA 5, HBD 3, PSA 98.32, QED 0.75
Compound (SMILES): CC(C)CCNC(=O)c1nc(C2CCN(C)CC2)[nH]c(=O)c1O
InChIKey: PDDINBGOEIALGH-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 322.41, ALogP 1.06, HBA 5, HBD 3, PSA 98.32, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CCCc2ccc(NC(=O)c3c(F)cccc3F)cc21
InChIKey: SPTJOUUYYAOVPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.39, ALogP 2.93, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1c(F)cccc1F
InChIKey: SPOKDPLKKXFMIZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.46, ALogP 4.36, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)c4c(F)cccc4F)cc32)cc1
InChIKey: FFGYCOWEIZCZDS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 442.49, ALogP 4.67, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1F
InChIKey: FVZFZUZUHQAGGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 446.45, ALogP 4.5, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2)c1c(F)cccc1F
InChIKey: XBHDRUWWRIXVQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.41, ALogP 4.81, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC2)c1c(F)cccc1F
InChIKey: GSOBXIVEUTZFSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 432.42, ALogP 4.11, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCCC2)c1c(F)cccc1F
InChIKey: ZEDIXGFJOFQOAK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 460.48, ALogP 4.89, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): O=C(Nc1ccc2c(c1)CCN2S(=O)(=O)c1ccc(F)cc1)c1c(F)cccc1F
InChIKey: BVBQMPVDPCQHKO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.42, ALogP 4.11, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1c(F)cccc1F
InChIKey: NJFVQXNOQFBVOF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.45, ALogP 4.5, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)CCCCN2S(=O)(=O)c1ccc(F)cc1)c1c(F)cccc1F
InChIKey: NQQCZIPTYFHDBI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.48, ALogP 4.89, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2
InChIKey: JZEUOZGNYUHJAC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.93, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)C1CC1
InChIKey: TUNOBXWBTLEDKR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 374.44, ALogP 3.32, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1
InChIKey: JMRFAJWGUSENIN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 410.47, ALogP 4.22, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccc(F)cc1
InChIKey: OHPVZRBNOQDAPM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 428.46, ALogP 4.36, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1cccc(F)c1
InChIKey: MEBTXWKCTDJRTI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 428.46, ALogP 4.36, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1F
InChIKey: KRDOHFDFSRGFNJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 428.46, ALogP 4.36, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2
InChIKey: KPHJKZLPJXYOJB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 424.5, ALogP 4.53, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1Cl
InChIKey: LKFZKPRWHFURRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 444.92, ALogP 4.87, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccno1
InChIKey: ATHAKQRTZUHYIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 401.42, ALogP 3.21, HBA 5, HBD 1, PSA 92.51, QED 0.72
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccncc1
InChIKey: GKCUGQLPNMQELG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 411.46, ALogP 3.61, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1cnccn1
InChIKey: LJRPXRZGLIBCLZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 3.01, HBA 5, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1
InChIKey: RQDCDGQYKMLJKE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.52, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): O=C(O)c1cc2ccccc2n1O
InChIKey: DPTNMLUPFDKDAJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAO expressed in Escherichia coli BL21(DE3) using D-Asp and D-Ala assessed as 2-oxo acid production after 10 mins by colorimetric assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 177.16, ALogP 1.58, HBA 3, HBD 2, PSA 62.46, QED 0.65
Compound (SMILES): O=C(O)c1cn2cnnc2nc1O
InChIKey: XUWOCPJRQIPGIJ-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Mus musculus
UniProt: Q922Z0
Assay: Inhibition of mouse recombinant DDO using D-Asp
Measurement: Ki = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 180.12, ALogP -0.47, HBA 6, HBD 2, PSA 100.61, QED 0.61
Compound (SMILES): Nc1ccncc1C(=O)O
InChIKey: IASBMUIXBJNMDW-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAO expressed in Escherichia coli BL21(DE3) using D-Asp and D-Ala assessed as 2-oxo acid production after 10 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 138.13, ALogP 0.36, HBA 3, HBD 2, PSA 76.21, QED 0.59
Compound (SMILES): Nc1ccnc(C(=O)O)c1
InChIKey: JRZBTJVSAANBEV-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAO expressed in Escherichia coli BL21(DE3) using D-Asp and D-Ala assessed as 2-oxo acid production after 10 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 138.13, ALogP 0.36, HBA 3, HBD 2, PSA 76.21, QED 0.59
Compound (SMILES): CNc1nc(NCCN2CCNCC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1
InChIKey: DTJLQWKDDKMSHC-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 electrophysiology assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.51, ALogP 3.74, HBA 7, HBD 3, PSA 65.11, QED 0.55
Compound (SMILES): CNc1nc(NCC(F)(F)F)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1
InChIKey: RXFCUSFIJMRLCA-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 electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 406.36, ALogP 5.39, HBA 5, HBD 2, PSA 49.84, QED 0.57
Compound (SMILES): Nc1nc(NC2CCNCC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1
InChIKey: TYUBPMFKQHTCNE-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 electrophysiology assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.44, ALogP 4.12, HBA 6, HBD 3, PSA 75.86, QED 0.62
Compound (SMILES): Oc1ccc(C2C(c3cc(O)cc(O)c3)=C(Cc3ccc(Cl)cc3)c3cc(O)cc(O)c32)cc1
InChIKey: GHYSGCJUHAHUOZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (248 to 510 amino acid residues) (unknown origin) assessed as induction of interaction with SRC1 after 24 hrs by yeast two-hybrid assay
Measurement: EC50 = 45840 nM (pChEMBL 4.340000152587891)
Descriptors: MW 472.92, ALogP 6.17, HBA 5, HBD 5, PSA 101.15, QED 0.24
Compound (SMILES): Cc1ccc([C@@H]2c3c(O)cc(O)cc3[C@H]3[C@H](c4ccc(O)cc4)c4c(O)cc(O)cc4[C@@H]23)cc1
InChIKey: PXIAGHFMXMCPTL-RZCBTRPQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (248 to 510 amino acid residues) (unknown origin) assessed as induction of interaction with SRC1 after 24 hrs by yeast two-hybrid assay
Measurement: EC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 452.51, ALogP 5.68, HBA 5, HBD 5, PSA 101.15, QED 0.27
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: CQQFQQQTZYDXQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 60970 nM (pChEMBL 4.210000038146973)
Descriptors: MW 365.41, ALogP 5.21, HBA 5, HBD 2, PSA 76.39, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)Nc2nc(-c3cc4ccccc4o3)cs2)c1
InChIKey: OXUNGIJMWUZXNH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 365.41, ALogP 5.21, HBA 5, HBD 2, PSA 76.39, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3cc4ccccc4o3)cs2)cc1
InChIKey: DLOZVCKYVWWFNK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 52470 nM (pChEMBL 4.28000020980835)
Descriptors: MW 365.41, ALogP 5.21, HBA 5, HBD 2, PSA 76.39, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(-c3cc4ccccc4o3)cs2)cc1
InChIKey: SXEJSYRFICGWJP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 349.42, ALogP 5.51, HBA 4, HBD 2, PSA 67.16, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: SJEYSDXHISONIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 24720 nM (pChEMBL 4.610000133514404)
Descriptors: MW 335.39, ALogP 5.2, HBA 4, HBD 2, PSA 67.16, QED 0.54
Compound (SMILES): O=C(Nc1nc(-c2cc3ccccc3o2)cs1)Nc1ccccc1[N+](=O)[O-]
InChIKey: USNUYGVHYQVJBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 41910 nM (pChEMBL 4.380000114440918)
Descriptors: MW 380.39, ALogP 5.11, HBA 6, HBD 2, PSA 110.3, QED 0.38
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: PJNNFHPSCHLIHQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 41190 nM (pChEMBL 4.380000114440918)
Descriptors: MW 380.39, ALogP 5.11, HBA 6, HBD 2, PSA 110.3, QED 0.38
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: SGMDECZGZUSFRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 380.39, ALogP 5.11, HBA 6, HBD 2, PSA 110.3, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2cc3ccccc3o2)cs1)Nc1ccccc1F
InChIKey: MRLWHCZAIPEILV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 30920 nM (pChEMBL 4.510000228881836)
Descriptors: MW 353.38, ALogP 5.34, HBA 4, HBD 2, PSA 67.16, QED 0.52
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: FGPNQGJVVXUPSZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 48990 nM (pChEMBL 4.309999942779541)
Descriptors: MW 353.38, ALogP 5.34, HBA 4, HBD 2, PSA 67.16, QED 0.52
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: OUOCPZYVSOBKET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 55030 nM (pChEMBL 4.260000228881836)
Descriptors: MW 353.38, ALogP 5.34, HBA 4, HBD 2, PSA 67.16, QED 0.52
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: MUBWDZSFXNCBTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 369.83, ALogP 5.85, HBA 4, HBD 2, PSA 67.16, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: WKZDIGYHFBXIAA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 42550 nM (pChEMBL 4.369999885559082)
Descriptors: MW 369.83, ALogP 5.85, HBA 4, HBD 2, PSA 67.16, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: AZDGSOZTBKGALA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 52030 nM (pChEMBL 4.28000020980835)
Descriptors: MW 404.28, ALogP 6.51, HBA 4, HBD 2, PSA 67.16, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: RAIFXGROINUDHY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 32820 nM (pChEMBL 4.480000019073486)
Descriptors: MW 414.28, ALogP 5.96, HBA 4, HBD 2, PSA 67.16, QED 0.43
Compound (SMILES): O=C(Nc1ccc(I)cc1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: PNMWJNAYCKJEDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 21350 nM (pChEMBL 4.670000076293945)
Descriptors: MW 461.28, ALogP 5.8, HBA 4, HBD 2, PSA 67.16, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: NVSTWDBLUPFDDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 78850 nM (pChEMBL 4.099999904632568)
Descriptors: MW 444.31, ALogP 5.97, HBA 5, HBD 2, PSA 76.39, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)Nc2nc(-c3cc4cc(Br)ccc4o3)cs2)c1
InChIKey: YHPSBZUUQSAKBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 29420 nM (pChEMBL 4.53000020980835)
Descriptors: MW 444.31, ALogP 5.97, HBA 5, HBD 2, PSA 76.39, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3cc4cc(Br)ccc4o3)cs2)cc1
InChIKey: DCNMOYLMFVFNBI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 32750 nM (pChEMBL 4.489999771118164)
Descriptors: MW 444.31, ALogP 5.97, HBA 5, HBD 2, PSA 76.39, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(-c3cc4cc(Br)ccc4o3)cs2)cc1
InChIKey: BAPZDYUKLHATDD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 32490 nM (pChEMBL 4.489999771118164)
Descriptors: MW 428.31, ALogP 6.27, HBA 4, HBD 2, PSA 67.16, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: PBZSWVCFHVRQPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 23350 nM (pChEMBL 4.630000114440918)
Descriptors: MW 414.28, ALogP 5.96, HBA 4, HBD 2, PSA 67.16, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2cc3cc(Br)ccc3o2)cs1)Nc1ccccc1[N+](=O)[O-]
InChIKey: QWXOTBKEKBVYLH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 459.28, ALogP 5.87, HBA 6, HBD 2, PSA 110.3, QED 0.29
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: HBTATKCIHZPCES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 17450 nM (pChEMBL 4.760000228881836)
Descriptors: MW 459.28, ALogP 5.87, HBA 6, HBD 2, PSA 110.3, QED 0.29
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: VZKCDWBLPVFWQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 459.28, ALogP 5.87, HBA 6, HBD 2, PSA 110.3, QED 0.29
Compound (SMILES): O=C(Nc1nc(-c2cc3cc(Br)ccc3o2)cs1)Nc1ccccc1F
InChIKey: AYDKLQXOMXIGDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 432.27, ALogP 6.1, HBA 4, HBD 2, PSA 67.16, QED 0.41
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: MXUCZMRTPQECLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 29380 nM (pChEMBL 4.53000020980835)
Descriptors: MW 432.27, ALogP 6.1, HBA 4, HBD 2, PSA 67.16, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: BUTDBCAIKRJGRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 35620 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.27, ALogP 6.1, HBA 4, HBD 2, PSA 67.16, QED 0.41
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: KGQJAPWTALCLSA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.73, ALogP 6.62, HBA 4, HBD 2, PSA 67.16, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: AYRUHAIPJAVRLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 22230 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.73, ALogP 6.62, HBA 4, HBD 2, PSA 67.16, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: UPSCIDYJULRNEQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 11940 nM (pChEMBL 4.920000076293945)
Descriptors: MW 493.18, ALogP 6.73, HBA 4, HBD 2, PSA 67.16, QED 0.33
Compound (SMILES): O=C(Nc1ccc(I)cc1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: MDANXUNCVRWCRU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 540.18, ALogP 6.57, HBA 4, HBD 2, PSA 67.16, QED 0.29