lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C#N)cc4)C4=C(OC[C@@H]23)C(F)(F)C=CC4=O)NS1(=O)=O
InChIKey: UTKNCPXIXJKKPY-INEWRBNHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 538.59, ALogP 2.63, HBA 7, HBD 1, PSA 130.4, QED 0.63
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C#N)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIKey: PUMIRGMFFVZSOY-QOJWIFNCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.6, ALogP 3.39, HBA 6, HBD 1, PSA 113.33, QED 0.66
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)C4=C(OC[C@@H]23)C(F)(F)C=CC4=O)NS1(=O)=O
InChIKey: OPSGVFWFNWOKAY-RSQVHZFPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 581.58, ALogP 3.77, HBA 6, HBD 1, PSA 106.61, QED 0.55
Compound (SMILES): O=C1C=CC(F)(F)C2=C1[C@]1(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC[C@@H](NS(=O)(=O)C3CC3)C[C@@H]1CO2
InChIKey: FXSNUTOVDYGLNG-PZPWOCDFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 567.55, ALogP 3.53, HBA 6, HBD 1, PSA 106.61, QED 0.55
Compound (SMILES): O=S(=O)(NC[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C1CC1
InChIKey: QFKNPNBHMYPRLJ-SWHMAYCHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 565.58, ALogP 4.54, HBA 5, HBD 1, PSA 89.54, QED 0.52
Compound (SMILES): O=C1C=CC(F)(F)C2=C1[C@]1(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCC[C@@H](CNS(=O)(=O)C(F)(F)F)[C@@H]1CO2
InChIKey: ZJQQIWPRJMXYQZ-ODYMNIRHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 609.51, ALogP 4.13, HBA 6, HBD 1, PSA 106.61, QED 0.5
Compound (SMILES): CS(=O)(=O)CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: RGRUYCOTOBGFGW-LFRPXUGBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 554.56, ALogP 4.13, HBA 6, HBD 0, PSA 94.58, QED 0.51
Compound (SMILES): CS(=O)(=O)CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: KCCOATMDUQWJPX-JKXTWKSPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 538.56, ALogP 4.9, HBA 5, HBD 0, PSA 77.51, QED 0.51
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: ZEUUJHBHDGAHNI-MDKPJZGXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 513.54, ALogP 1.97, HBA 8, HBD 0, PSA 127.6, QED 0.58
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: IGLFNXVWTXJYRG-KNBMTAEXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 556.53, ALogP 3.12, HBA 7, HBD 0, PSA 103.81, QED 0.51
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: SXTJGJFKTKXPMX-KNBMTAEXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 522.98, ALogP 2.75, HBA 7, HBD 0, PSA 103.81, QED 0.59
Compound (SMILES): NCc1cnn(O)c1
InChIKey: SGFQVPARKZCZOT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 113.12, ALogP -0.42, HBA 4, HBD 2, PSA 64.07, QED 0.49
Compound (SMILES): NCc1cnn(O)c1Cl
InChIKey: XLQSRTOHPZFYPV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in TSA201 cells after 1 min by FLIPR assay
Measurement: EC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 147.56, ALogP 0.23, HBA 4, HBD 2, PSA 64.07, QED 0.56
Compound (SMILES): C[C@@H]1CN2CC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC(=O)[C@H](NS(=O)(=O)Cc3ccccc3)Cc3ccc(cc3)NC(=O)CN1C[C@@H]2C.O=C(O)C(F)(F)F
InChIKey: ILXNFZFJPGWGAV-NSDLUCIFSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): C[C@H]1CN2CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N[C@H](C(=O)NCc3ccc(C(=N)N)cc3)Cc3ccc(cc3)NC(=O)CN1C[C@@H]2C.O=C(O)C(F)(F)F
InChIKey: ILXNFZFJPGWGAV-YBMCEFHMSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: AGWPISFQDMJINO-CZZGGHMTSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 807.98, ALogP 1.23, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCCN(CC3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: PAIBNCBSDJSBKP-FYGBZDAYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 822, ALogP 1.62, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): C[C@H]1CN2CC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC(=O)[C@H](NS(=O)(=O)Cc3ccccc3)Cc3ccc(cc3)CNC(=O)CN1C[C@@H]2C.O=C(O)C(F)(F)F
InChIKey: ULKLAIIVICWYFS-YXKZONPNSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 836.03, ALogP 2.01, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: WMLLWXCYJMFXSU-LTJSBYPUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in Trichoplusia ni BTI-TN-5B1-4 cells preincubated for 15 mins measured after 30 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)NC(=O)CN3CCN(CC3)CC(=O)Nc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: XBLBJCJDIRIFMO-LTJSBYPUSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: AUCAZZWPUGEUHN-LTJSBYPUSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: OSLGPDHWDMEVAV-LTJSBYPUSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: RPXSHXJWFUDNDF-FYGBZDAYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in Trichoplusia ni BTI-TN-5B1-4 cells preincubated for 15 mins measured after 30 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: PKFMLTOTRJKTIB-FYGBZDAYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4cccc(c4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: YPEBQDSZJKJSGR-FYGBZDAYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: OHHHKFISAUMLDW-CZZGGHMTSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 807.98, ALogP 1.94, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: WZYRCJJNQVDXMC-MAVUKPMZSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 836.03, ALogP 2.72, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2c1=O
InChIKey: MSDHPXMJBFNHHF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.77, ALogP 3.79, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccccc2c1=O
InChIKey: BQEJPHGJMHASAD-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 386.33, ALogP 3.01, HBA 5, HBD 1, PSA 87.78, QED 0.75
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(C#N)c(Cl)c2)c2ccccc2c1=O
InChIKey: VMXCTESHKUHUGJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 352.78, ALogP 2.64, HBA 5, HBD 1, PSA 87.78, QED 0.78
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)c2ccccc2c1=O
InChIKey: UFTIEOIFTSURBN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.31, ALogP 3.27, HBA 4, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Cl)c(F)c2)c2ccccc2c1=O
InChIKey: INMIPHZIAWGHGE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.76, ALogP 2.91, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)ccc1Cl
InChIKey: JPTUPRPBQCUKMJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 341.8, ALogP 3.08, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)ccc1Br
InChIKey: MXQAXHRALMJEPB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.25, ALogP 3.19, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)ccc1C#N
InChIKey: CEPAJPMUOJNHKP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 332.36, ALogP 2.29, HBA 5, HBD 1, PSA 87.78, QED 0.8
Compound (SMILES): COc1cc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)ccc1Cl
InChIKey: QPMLJENOPRBTQL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 357.8, ALogP 2.78, HBA 5, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(C#N)c(C#N)c2)c2ccccc2c1=O
InChIKey: IQBIDNGKFOCLAJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 343.35, ALogP 1.86, HBA 6, HBD 1, PSA 111.57, QED 0.78
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Br)cc2F)c2ccccc2c1=O
InChIKey: UCCIQBGPJWNASB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.21, ALogP 3.02, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc3ccccc3c2)c2ccccc2c1=O
InChIKey: MAGPQVJKIDOPJY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 343.39, ALogP 3.27, HBA 4, HBD 1, PSA 63.99, QED 0.62
Compound (SMILES): O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WVQGJRHIBMEEFC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.74, ALogP 3.78, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(Br)c(C(F)(F)F)c1
InChIKey: FSRJJERAIVKGBW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 426.19, ALogP 3.89, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc3occc3c2)c2ccccc2c1=O
InChIKey: LYZMGGVCLGYJNI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 333.35, ALogP 2.86, HBA 5, HBD 1, PSA 77.13, QED 0.63
Compound (SMILES): Cc1cc2cc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)ccc2o1
InChIKey: NKRLAJDUGUSQAW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 347.37, ALogP 3.17, HBA 5, HBD 1, PSA 77.13, QED 0.62
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc3oc4c(c3c2)CCCC4)c2ccccc2c1=O
InChIKey: GMQDVIPGHXODOQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.44, ALogP 3.74, HBA 5, HBD 1, PSA 77.13, QED 0.58
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc3oc4ccccc4c3c2)c2ccccc2c1=O
InChIKey: UTNLLWWRCUCXIN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.41, ALogP 4.01, HBA 5, HBD 1, PSA 77.13, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N2CCC(C(=O)O)CC2)=C[C@@H]1N
InChIKey: ICMSQBMEPIBUCO-PWRGDLIESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Indonesia/5/2005(H5N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 401.42, ALogP -2.86, HBA 8, HBD 6, PSA 182.65, QED 0.27
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: MNHNMUMIBXRENT-KSHWUYIXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Indonesia/5/2005(H5N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 461.43, ALogP -4.23, HBA 9, HBD 10, PSA 264.62, QED 0.1
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@@H](CC(C)C)C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: HOIUHLLMURRBFN-PAUVFPHUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Indonesia/5/2005(H5N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 445.47, ALogP -3.04, HBA 8, HBD 9, PSA 227.32, QED 0.12
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@H](C(=O)O)C(C)C)=C[C@@H]1NC(=N)N
InChIKey: SPNIYOCOZAXNQQ-XMLKLZHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Indonesia/5/2005(H5N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 431.45, ALogP -3.44, HBA 8, HBD 9, PSA 227.32, QED 0.13
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@@H](C)C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: JOEFOICMZVPIMX-VGMNNNIBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Indonesia/5/2005(H5N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.39, ALogP -4.07, HBA 8, HBD 9, PSA 227.32, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCCC(=O)O)=C[C@@H]1NC(=N)N
InChIKey: MPVYHCYTLXNCOU-RFCPQYNYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Indonesia/5/2005(H5N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.39, ALogP -4.07, HBA 8, HBD 9, PSA 227.32, QED 0.13
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2cccc(F)c2)=C[C@@H]1NC(=N)N
InChIKey: YVIROCRVUFKXRB-IHWGESPNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Indonesia/5/2005(H5N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.44, ALogP -2.2, HBA 7, HBD 8, PSA 190.02, QED 0.17
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2ccccc2F)=C[C@@H]1NC(=N)N
InChIKey: ZADFBWHJDDTNAO-IHWGESPNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Indonesia/5/2005(H5N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 439.44, ALogP -2.2, HBA 7, HBD 8, PSA 190.02, QED 0.17
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1
InChIKey: KDGUWZZCFXNBKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.65, ALogP 4.73, HBA 5, HBD 1, PSA 75.71, QED 0.33
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCNS(=O)(=O)c3ccc(C4=C(c5ccc(Cl)cc5)C(=O)OC4)cc3)cccc12
InChIKey: DTMBSZHPFBZQOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 626.16, ALogP 4.28, HBA 7, HBD 2, PSA 121.88, QED 0.2
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc2)cc1
InChIKey: DAQPUEYNJFWBGU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 657.74, ALogP 5.34, HBA 7, HBD 2, PSA 113.4, QED 0.2
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
InChIKey: QDSLXGWLJMBQRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 848.99, ALogP 9.39, HBA 8, HBD 1, PSA 100.01, QED 0.12
Compound (SMILES): CN(CCC[C@]1(O)[C@H]2CCN(CC(F)(F)F)[C@@H]1Cc1ccc(O)c(O)c12)C(=O)/C=C/c1ccoc1.Cl
InChIKey: BDERJZADYUBBIL-MLKCUUANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 4.584 nM (pChEMBL 8.34000015258789)
Descriptors: MW 494.51, ALogP 3.65, HBA 6, HBD 3, PSA 97.38, QED 0.4
Compound (SMILES): CN(CCC[C@]1(O)[C@H]2CCN(CC(F)F)[C@@H]1Cc1ccc(O)c(O)c12)C(=O)/C=C/c1ccoc1.Cl
InChIKey: WORUZMJUYDRGQU-AHIBZVSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2.192 nM (pChEMBL 8.65999984741211)
Descriptors: MW 476.52, ALogP 3.35, HBA 6, HBD 3, PSA 97.38, QED 0.4
Compound (SMILES): CN(CCC[C@]1(O)[C@H]2CCN(CCF)[C@@H]1Cc1ccc(O)c(O)c12)C(=O)/C=C/c1ccoc1.Cl
InChIKey: ZAUJAXGERZUGPI-ANGYDEQASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.507 nM (pChEMBL 9.289999961853027)
Descriptors: MW 458.53, ALogP 3.06, HBA 6, HBD 3, PSA 97.38, QED 0.42
Compound (SMILES): CC(C)CN1CC[C@H]2c3c(ccc(O)c3O)C[C@@H]1[C@]2(O)CCCN(C)C(=O)/C=C/c1ccoc1.Cl
InChIKey: DGLMDKGCPUGHSM-MZQOZTLGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.5895 nM (pChEMBL 9.229999542236328)
Descriptors: MW 468.59, ALogP 3.74, HBA 6, HBD 3, PSA 97.38, QED 0.4
Compound (SMILES): CCCN1CC[C@H]2c3c(ccc(O)c3O)C[C@@H]1[C@]2(O)CCCN(C)C(=O)/C=C/c1ccoc1.Cl
InChIKey: VHPUVSPGEQGGQU-MTJRBIDCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.3283 nM (pChEMBL 9.479999542236328)
Descriptors: MW 454.57, ALogP 3.5, HBA 6, HBD 3, PSA 97.38, QED 0.42
Compound (SMILES): CCN1CC[C@H]2c3c(ccc(O)c3O)C[C@@H]1[C@]2(O)CCCN(C)C(=O)/C=C/c1ccoc1.Cl
InChIKey: LYNXFYAVPBNVGO-GKPOQEAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.6252 nM (pChEMBL 9.199999809265137)
Descriptors: MW 440.54, ALogP 3.11, HBA 6, HBD 3, PSA 97.38, QED 0.45
Compound (SMILES): CN(CCC[C@]1(O)[C@H]2CCN(C)[C@@H]1Cc1ccc(O)c(O)c12)C(=O)/C=C/c1ccoc1.Cl
InChIKey: VEAGOAUEYICPOK-YTSCPZRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.7346 nM (pChEMBL 9.130000114440918)
Descriptors: MW 426.51, ALogP 2.72, HBA 6, HBD 3, PSA 97.38, QED 0.49
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2)nn1
InChIKey: RXBOSKCKGPDBKY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 465.45, ALogP 3.13, HBA 5, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: UJGTUKMAJVCBIS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 100 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 520.68, ALogP 5.65, HBA 8, HBD 0, PSA 86.97, QED 0.3
Compound (SMILES): c1ccc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1
InChIKey: SSZGXGUFAAHHAF-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.48, ALogP 5.14, HBA 5, HBD 0, PSA 39.94, QED 0.42
Compound (SMILES): CN1C(=O)[C@@H]2C[C@@]3([C@@]45C[C@H]6C(=O)N(C)[C@@H](CO)C(=O)N6[C@@H]4Nc4ccccc45)c4ccccc4N[C@H]3N2C(=O)[C@@H]1CO
InChIKey: VTKYLQGBLDNDHY-KWNAOHCRSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of protein lysine methyltransferase G9a (unknown origin) by modified ELISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 572.62, ALogP -0.77, HBA 8, HBD 4, PSA 145.76, QED 0.38
Compound (SMILES): N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: AMKACOPNIVQTHQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 (unknown origin)
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 289.33, ALogP 3.17, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): CN(c1ncccc1CNc1ncnc2[nH]ccc12)S(C)(=O)=O
InChIKey: PCYSSBDVKUPKCJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 332.39, ALogP 1.36, HBA 6, HBD 2, PSA 103.87, QED 0.73
Compound (SMILES): CN(c1ncccc1CNc1c(Br)cnc2[nH]c(-c3ccc(F)cc3)nc12)S(C)(=O)=O
InChIKey: PBCVYFSFCFGZOT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 505.37, ALogP 3.93, HBA 6, HBD 2, PSA 103.87, QED 0.41
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(F)cc3)cc12
InChIKey: OBDQDVJBUMEZAF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 428.39, ALogP 5.49, HBA 3, HBD 3, PSA 69.81, QED 0.38
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3cccnc3)cc12
InChIKey: NGVBWWVRVRKHQO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 411.39, ALogP 4.75, HBA 4, HBD 3, PSA 82.7, QED 0.45
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(C#N)cnc2[nH]c(-c3ccc(F)cc3)cc12
InChIKey: KTPJZSHOXLWCOW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.4, ALogP 4.34, HBA 4, HBD 3, PSA 93.6, QED 0.49
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(N4CCOCC4)cc3)cc12
InChIKey: VHPUVIGQSMCXKT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 495.51, ALogP 5.19, HBA 5, HBD 3, PSA 82.28, QED 0.36
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(N4CCOCC4)nc3)cc12
InChIKey: BXEMLQBVDNZSNE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 496.49, ALogP 4.58, HBA 6, HBD 3, PSA 95.17, QED 0.37
Compound (SMILES): COc1cc(N2CCOCC2)ccc1-c1cc2c(Nc3ccccc3C#N)c(C(F)(F)F)cnc2[nH]1
InChIKey: JLOBRKHPAVIWJM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.49, ALogP 5.71, HBA 6, HBD 2, PSA 86.2, QED 0.37
Compound (SMILES): CN1Cc2cccc(Nc3c(C(F)(F)F)cnc4[nH]c(-c5ccc(F)cc5)cc34)c2C1=O
InChIKey: LWMLFGRCTOMKCZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.4, ALogP 5.72, HBA 3, HBD 2, PSA 61.02, QED 0.4
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(Br)cnc2[nH]c(-c3ccc(F)cc3)nc12
InChIKey: YGBBFQIVPKSHOI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 440.28, ALogP 4.63, HBA 4, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): CN(c1ncccc1CNc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(F)cc3)nc12)S(C)(=O)=O
InChIKey: QFOLECLBPGWVBV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 494.47, ALogP 4.19, HBA 6, HBD 2, PSA 103.87, QED 0.39
Compound (SMILES): CN(c1ncccc1CNc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(Br)cc3)nc12)S(C)(=O)=O
InChIKey: YCZICLSJHTYPPW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 555.38, ALogP 4.81, HBA 6, HBD 2, PSA 103.87, QED 0.35
Compound (SMILES): CN(c1ncccc1CNc1ccnc2[nH]ccc12)S(C)(=O)=O
InChIKey: UKJRNMSJORFXBN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.4, ALogP 1.97, HBA 5, HBD 2, PSA 90.98, QED 0.75
Compound (SMILES): Cc1cnc2[nH]ccc2c1NCc1cccnc1N(C)S(C)(=O)=O
InChIKey: WVRLCJBOALKTND-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 345.43, ALogP 2.27, HBA 5, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): CN(c1ncccc1CNc1ccnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O
InChIKey: SDORXEMEWLGYRX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 425.49, ALogP 3.77, HBA 5, HBD 2, PSA 90.98, QED 0.49
Compound (SMILES): Cc1cnc2[nH]c(-c3ccc(F)cc3)cc2c1NCc1cccnc1N(C)S(C)(=O)=O
InChIKey: VVGHLWIQDHRRGH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 439.52, ALogP 4.08, HBA 5, HBD 2, PSA 90.98, QED 0.47
Compound (SMILES): CN(c1ncccc1CNc1c(C#N)cnc2[nH]ccc12)S(C)(=O)=O
InChIKey: FVYZBIDFHQMXCK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 356.41, ALogP 1.84, HBA 6, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): CN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3ccccc3)cc12)S(C)(=O)=O
InChIKey: IFWXGGDEGREJOB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 432.51, ALogP 3.5, HBA 6, HBD 2, PSA 114.77, QED 0.48
Compound (SMILES): CN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O
InChIKey: HTRDLTQRNPEVJH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 450.5, ALogP 3.64, HBA 6, HBD 2, PSA 114.77, QED 0.46
Compound (SMILES): CN(c1ncccc1CNc1c(C#N)cnc2[nH]c(C3CCCCC3)cc12)S(C)(=O)=O
InChIKey: CIXSHAARRHFDJB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.56, ALogP 3.89, HBA 6, HBD 2, PSA 114.77, QED 0.6
Compound (SMILES): CCCCc1ccc(-c2cc3c(NCc4cccnc4N(C)S(C)(=O)=O)c(C#N)cnc3[nH]2)cc1
InChIKey: CPCDDWOHUAQHHR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.62, ALogP 4.85, HBA 6, HBD 2, PSA 114.77, QED 0.35
Compound (SMILES): Cc1cc(-c2cc3c(NCc4cccnc4N(C)S(C)(=O)=O)c(C#N)cnc3[nH]2)ccn1
InChIKey: UPABBOVWARPMGK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 447.52, ALogP 3.21, HBA 7, HBD 2, PSA 127.66, QED 0.46
Compound (SMILES): CN(c1ncccc1CNc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O
InChIKey: UCQJUBOMLHYQTJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 493.49, ALogP 4.79, HBA 5, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1ccc(Cl)cc1
InChIKey: WKCDVFJDCRXNJP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant PDE4B1 (unknown origin) expressed in Sf9 cells pre-incubated with compound for 15 mins before incubation with cAMP substrate for 1 hr
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 485.96, ALogP 4.85, HBA 7, HBD 0, PSA 74.3, QED 0.47
Compound (SMILES): CCOC(=O)C1=CN(Cc2ccc(OC)c(OO)c2)C=C(C(=O)OCC)C1c1cccc(F)c1
InChIKey: XDTGDGBOLCEITP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant PDE4B1 (unknown origin) expressed in Sf9 cells pre-incubated with compound for 15 mins before incubation with cAMP substrate for 1 hr
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 471.48, ALogP 4.18, HBA 8, HBD 1, PSA 94.53, QED 0.33
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2ccc(C)cc2)=C[C@@H]1NC(=N)N
InChIKey: ASXATILCGXATDK-QBBQCFRVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Indonesia/5/2005(H5N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 435.48, ALogP -2.04, HBA 7, HBD 8, PSA 190.02, QED 0.17
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@H](C(=O)O)c2ccccc2)=C[C@@H]1O
InChIKey: UIIZOHQDSCIIKV-BBKQSLKASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Indonesia/5/2005(H5N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 74380 nM (pChEMBL 4.130000114440918)
Descriptors: MW 424.41, ALogP -2.21, HBA 8, HBD 7, PSA 185.65, QED 0.24
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N2CCOCC2)=C[C@@H]1O
InChIKey: VHLZWAVMCPIFHF-NRFQWKTPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Indonesia/5/2005(H5N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 66670 nM (pChEMBL 4.179999828338623)
Descriptors: MW 360.36, ALogP -3.29, HBA 8, HBD 5, PSA 148.79, QED 0.34
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@H](C(=O)O)C(C)C)=C[C@@H]1N
InChIKey: NRKXVOMHYWSWAC-XMLKLZHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Indonesia/5/2005(H5N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 389.41, ALogP -2.96, HBA 8, HBD 7, PSA 191.44, QED 0.23
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCC(=O)O)=C[C@@H]1N
InChIKey: SIAGTEFSPAFTMK-MXMUJRTHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Indonesia/5/2005(H5N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 347.32, ALogP -3.98, HBA 8, HBD 7, PSA 191.44, QED 0.24
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2cccs2)C1
InChIKey: UAQGZPIAJNPTLC-FYJGNVAPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 590.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 357.48, ALogP 3.14, HBA 5, HBD 2, PSA 64.93, QED 0.45
Compound (SMILES): O=C(O)C1CCCN(CCC/C=C/c2ccccc2-c2ccccc2F)C1
InChIKey: YZSVWUOOVODXFM-XNWCZRBMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 647.14 nM (pChEMBL 6.190000057220459)
Descriptors: MW 367.46, ALogP 5.08, HBA 2, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): O=C(O)C1CCCN(CCC/C=C/c2ccccc2-c2ccccc2Cl)C1
InChIKey: FBVJYYZHRDDNSK-XNWCZRBMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 833.68 nM (pChEMBL 6.079999923706055)
Descriptors: MW 383.92, ALogP 5.6, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): O=C(O)C1CCCN(CCC/C=C/c2ccccc2-c2ccc(F)cc2F)C1
InChIKey: JECRDFICYAXTKM-FARCUNLSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 591.56 nM (pChEMBL 6.230000019073486)
Descriptors: MW 385.45, ALogP 5.22, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): O=C(O)C1CCCN(CCC/C=C/c2ccccc2-c2ccc(F)cc2Cl)C1
InChIKey: LHMNBEHHZZXDQX-FARCUNLSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 312.61 nM (pChEMBL 6.5)
Descriptors: MW 401.91, ALogP 5.74, HBA 2, HBD 1, PSA 40.54, QED 0.6