lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc2c(c1)/C(=C\c1ccc(Br)o1)C(=O)N2
InChIKey: PSONXSDSWKUYET-UXBLZVDNSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 305.13, ALogP 3.12, HBA 3, HBD 2, PSA 68.26, QED 0.63
Compound (SMILES): Nc1ccc2c(c1)/C(=C\c1ccc(-c3ccoc3)o1)C(=O)N2
InChIKey: UPAVZZMOLDJBLO-RIYZIHGNSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 292.29, ALogP 3.61, HBA 4, HBD 2, PSA 81.4, QED 0.56
Compound (SMILES): Cc1[nH]c2nc(N)nc(N)c2c1Sc1ccc(Cl)cc1Cl
InChIKey: UEHPPVRTIBYAFR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.24, ALogP 3.89, HBA 5, HBD 3, PSA 93.61, QED 0.66
Compound (SMILES): COc1ccc(OC)c(Sc2c(C)[nH]c3nc(N)nc(N)c23)c1
InChIKey: VRBQJPJAOYGKGC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 331.4, ALogP 2.6, HBA 7, HBD 3, PSA 112.07, QED 0.67
Compound (SMILES): Cc1[nH]c2nc(N)nc(N)c2c1Sc1ccccc1
InChIKey: ZBAZFVFPFSAMRI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 271.35, ALogP 2.58, HBA 5, HBD 3, PSA 93.61, QED 0.67
Compound (SMILES): Nc1nc(N)c2c(CCCc3cc(Cl)ccc3Cl)c[nH]c2n1
InChIKey: KPMDOQJJXIXPQH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 336.23, ALogP 3.6, HBA 4, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): COc1ccc(OC)c(CCCc2c[nH]c3nc(N)nc(N)c23)c1
InChIKey: NIWUWGYGSDKPLD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 327.39, ALogP 2.31, HBA 6, HBD 3, PSA 112.07, QED 0.64
Compound (SMILES): COc1cc(CCCc2c[nH]c3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: LBMNCCGEGLXNGB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 357.41, ALogP 2.32, HBA 7, HBD 3, PSA 121.3, QED 0.59
Compound (SMILES): COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)ccc1OCC(=O)O
InChIKey: IUPYNJXRLXGGTB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.46, ALogP 3.25, HBA 6, HBD 2, PSA 101.51, QED 0.68
Compound (SMILES): CN(C)Cc1ccccc1NC(=O)OCC(Oc1cc(F)cc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: SMMZRDAVBONMHW-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 506.6, ALogP 5.75, HBA 6, HBD 3, PSA 100.67, QED 0.2
Compound (SMILES): N=C(N)c1cc2c(O[C@@H](c3ccccc3)c3nc(-c4ccccc4)no3)cccc2s1
InChIKey: QUNDYCNUUZNGBN-NRFANRHFSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 426.5, ALogP 5.4, HBA 6, HBD 2, PSA 98.02, QED 0.28
Compound (SMILES): CCOC(=O)COc1cccc2sc(C(=N)N)cc12
InChIKey: SWZWOPSAPAUDNP-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 278.33, ALogP 2.13, HBA 5, HBD 2, PSA 85.4, QED 0.5
Compound (SMILES): N=C(N)c1cc2c(OCc3ccccc3)cccc2s1
InChIKey: BMADCBRXHDOABZ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.37, ALogP 3.76, HBA 3, HBD 2, PSA 59.1, QED 0.57
Compound (SMILES): N=C(N)c1cc2c(OCc3nc4ccccc4s3)cccc2s1
InChIKey: NWOWVTPJLDDLDQ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.45, ALogP 4.37, HBA 5, HBD 2, PSA 71.99, QED 0.43
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc(C(F)(F)F)c1
InChIKey: FJAJNPTVVSIQEH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 513.56, ALogP 6.82, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: PUGHDSORZNLDBF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 513.56, ALogP 6.82, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1C
InChIKey: QPNYAFGLQDXISG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 473.61, ALogP 6.42, HBA 3, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): COc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1C
InChIKey: YZYXNEKGJISLEM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 489.61, ALogP 6.12, HBA 4, HBD 2, PSA 84.86, QED 0.32
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N1CC(C)(C)c2cccc(F)c21.Cl
InChIKey: YZJOPQCWTRXOHP-URBRKQAFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 328.43, ALogP 3.24, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C)(C)c2cccc(F)c21.Cl
InChIKey: QZVQFWATMTZJGK-URBRKQAFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 346.42, ALogP 3.38, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CCSCC)c1=O
InChIKey: MVVWCXJLPQXNJG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in human HeLa cells by microplate beta scintillation counter
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 358.47, ALogP 2.72, HBA 6, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)S1
InChIKey: JQYPSRHCWYXONR-WJDWOHSUSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 18810 nM (pChEMBL 4.730000019073486)
Descriptors: MW 347.4, ALogP 3.86, HBA 5, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1
InChIKey: CQWBHMMWZICZRH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 0.5, HBA 7, HBD 2, PSA 119.03, QED 0.81
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(C)=O)CC3)nc1-2
InChIKey: AOJLBKYLAVRMQT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.46, ALogP 0.76, HBA 7, HBD 2, PSA 105.04, QED 0.81
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2
InChIKey: DIASEXMEBNQQHZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 431.5, ALogP 1.79, HBA 7, HBD 2, PSA 119.03, QED 0.65
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)c4ccccc4)CC3)nc1-2
InChIKey: TZBRTWANJDQXNF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.53, ALogP 2.05, HBA 7, HBD 2, PSA 105.04, QED 0.64
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCO)cc(-c3ccccc3)n2)CC1
InChIKey: GEWQZAWAIHXDMQ-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 584.67, ALogP 2.94, HBA 8, HBD 3, PSA 158.6, QED 0.27
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCO)cc(-c3ccccc3)n2)CC1
InChIKey: KNLKSDKIXOPILM-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 570.64, ALogP 2.55, HBA 8, HBD 3, PSA 158.6, QED 0.29
Compound (SMILES): CCNC(=S)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: JUXPKYGQVQQPTJ-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 539.7, ALogP 3.01, HBA 6, HBD 2, PSA 103.87, QED 0.39
Compound (SMILES): CCCNC(=S)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: OYBCCWXMQJIGRN-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 553.73, ALogP 3.4, HBA 6, HBD 2, PSA 103.87, QED 0.36
Compound (SMILES): CCCCNC(=S)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: NOCWTDRFTKZITE-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 567.76, ALogP 3.79, HBA 6, HBD 2, PSA 103.87, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OC)c(-c3c(Br)cnn3C)c2)cc1
InChIKey: XOBFSDQTMCDCAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 431.29, ALogP 4.51, HBA 5, HBD 2, PSA 77.41, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1-c1c(Br)cnn1C
InChIKey: PLZPXAPBUQCPAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.33, ALogP 4.57, HBA 5, HBD 2, PSA 71.42, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1-c1c(Br)cnn1C
InChIKey: YZVIJLBIWGHYKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 443.35, ALogP 5.63, HBA 4, HBD 2, PSA 68.18, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1-c1c(Br)cnn1C
InChIKey: SXWCGHMZZQORDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 426.27, ALogP 4.37, HBA 5, HBD 2, PSA 91.97, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1c(Br)cnn1C(C)C
InChIKey: UDZTXQOLLVEQRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 463.76, ALogP 6.2, HBA 4, HBD 2, PSA 68.18, QED 0.47
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JCEFNPWMPAOQID-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 cells assessed as 0.067 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 528.62, ALogP 7.16, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
InChIKey: JDFLEUYRGZPZQD-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 cells assessed as 0.067 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 528.62, ALogP 7.16, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2C(F)(F)F)CC1
InChIKey: MLTWOMDQQFOCMD-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 cells assessed as 0.067 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 528.62, ALogP 7.16, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)cc32)[nH]1
InChIKey: OAOIBNCLBKKVQA-JLPGSUDCSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 469.59, ALogP 4.12, HBA 4, HBD 3, PSA 80.47, QED 0.49
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(-c3ccccc3)cc1)C(=O)N2
InChIKey: HQJAWNRTEQHQRM-RGEXLXHISA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 311.38, ALogP 5.15, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N(C)C)c3ccccc13)C(=O)N2
InChIKey: ZGNHCIFASHEGAU-AQTBWJFISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by ELISA-based kinase assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.42, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Nc1nc(N)c2c(CCCc3ccc(OCc4ccccc4)cc3)c[nH]c2n1
InChIKey: AYHBAWVKXMFVHV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 373.46, ALogP 3.88, HBA 5, HBD 3, PSA 102.84, QED 0.46
Compound (SMILES): Nc1nc(N)c2c(CCCc3cccc4c3CCCC4)c[nH]c2n1
InChIKey: PBUYUKSADBOLGT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 321.43, ALogP 3.18, HBA 4, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): Nc1nc(N)c2c(CCCc3ccc4c(c3)CCCC4)c[nH]c2n1
InChIKey: NWNUBPRJQGMNTL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 321.43, ALogP 3.18, HBA 4, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): Nc1nc(N)c2c(CCCc3ccccc3)c[nH]c2n1
InChIKey: BIVQLAFMRORPJB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 267.34, ALogP 2.3, HBA 4, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): Cc1cccc(C)c1Sc1[nH]c2nc(N)nc(N)c2c1C
InChIKey: SXEALZPGUDWSCI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR using dihydrofolic acid substrate and NADPH cofactor by spectrophotometric assay
Measurement: IC50 = 5.11 nM (pChEMBL 8.289999961853027)
Descriptors: MW 299.4, ALogP 3.2, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Sc2[nH]c3nc(N)nc(N)c3c2C)c1
InChIKey: CHTGFAJLGYOSEX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR using dihydrofolic acid substrate and NADPH cofactor by spectrophotometric assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 299.4, ALogP 3.2, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): N=C(N)c1cc2c(-c3ccccc3)cccc2s1
InChIKey: HKXOXDHVUZHJFV-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 252.34, ALogP 3.85, HBA 2, HBD 2, PSA 49.87, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc3sc(C(=N)N)cc3c2)cc1OC
InChIKey: FHFYJPXHDJXVJS-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 312.39, ALogP 3.87, HBA 4, HBD 2, PSA 68.33, QED 0.57
Compound (SMILES): N=C(N)c1cc2cc(-c3ccc(OCc4ccccc4)cc3)ccc2s1
InChIKey: VZVHZNRYOZAOJD-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 358.47, ALogP 5.43, HBA 3, HBD 2, PSA 59.1, QED 0.37
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4ccccc4)c3)ccc2s1
InChIKey: HCMFEDPYXOWDMW-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 358.47, ALogP 5.43, HBA 3, HBD 2, PSA 59.1, QED 0.37
Compound (SMILES): CCOC(=O)COc1cccc(-c2ccc3sc(C(=N)N)cc3c2)c1
InChIKey: AAQMRULHDUDGMM-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 354.43, ALogP 3.79, HBA 5, HBD 2, PSA 85.4, QED 0.4
Compound (SMILES): O=C1CSC(c2ccccc2)CN1
InChIKey: RTCSYBNOEYGSSX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondrial suspension
Measurement: Ki = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 193.27, ALogP 1.59, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): COc1ccc(C2CNC(=O)CS2)cc1
InChIKey: KTKPTOSTWLGTNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondrial suspension
Measurement: Ki = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 223.3, ALogP 1.6, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCOc1ccc(C2CNC(=O)CS2)cc1
InChIKey: CBRYZPDPVZGCMA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondrial suspension
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 237.32, ALogP 1.99, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCOc1ccc(C2CNC(=O)CS2)cc1
InChIKey: WOEGUBDEEHNIKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondrial suspension
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 251.35, ALogP 2.38, HBA 3, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)ccc1F
InChIKey: PFPFPRXUFLKLGR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 477.58, ALogP 6.25, HBA 3, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIKey: ALKDPZDQOKEMAM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 473.61, ALogP 6.42, HBA 3, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): COc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1OC
InChIKey: MOTOKILOGAVSPV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 505.61, ALogP 5.82, HBA 5, HBD 2, PSA 94.09, QED 0.3
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc2c(c1)OCCO2
InChIKey: XRJORJOEXYTMGE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 503.6, ALogP 5.57, HBA 5, HBD 2, PSA 94.09, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)c1cnccn1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: GDKNQFAUBXWTLE-RKGOQNIXSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 26S proteasome beta 1 using nLPnLD as substrate
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 608.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)c1cnccn1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: MVMFLLQZEBCPKK-MMTMAMTESA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 26S proteasome beta 1 using nLPnLD as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 654.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: XGLBOPYPKBXJKE-KGSCVCOFSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 26S proteasome beta 1 using nLPnLD as substrate
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 638.77, ALogP 4.25, HBA 6, HBD 3, PSA 165.66, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: MEOWRBUGZDLJTB-YALZDEJBSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 26S proteasome beta 1 using nLPnLD as substrate
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 728.72, ALogP 4.95, HBA 6, HBD 3, PSA 165.66, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: XPGHVAUYKZIYPM-KGSCVCOFSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 26S proteasome beta 1 using nLPnLD as substrate
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 774.76, ALogP 6.29, HBA 6, HBD 3, PSA 165.66, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: UBZPSMLHTFSGSZ-YALZDEJBSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 26S proteasome beta 1 using nLPnLD as substrate
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 728.72, ALogP 4.95, HBA 6, HBD 3, PSA 165.66, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: BIDFIFYVSRDHGK-KGSCVCOFSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 26S proteasome beta 1 using nLPnLD as substrate
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 774.76, ALogP 6.29, HBA 6, HBD 3, PSA 165.66, QED 0.05
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(CCCCc1cn([C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)nn1)c1c(C)cc(C)n1[B-]2(F)F
InChIKey: FERPMTXJZUHNMW-ZYMNMGAUSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 26S proteasome beta 1 using nLPnLD as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1056.93
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: HZCSTPSWJFWZHP-FXINVCJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 518.47
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CC2CCCO2)c1=O
InChIKey: OGPQHEMBKDJNNB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in human HeLa cells by microplate beta scintillation counter
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 354.41, ALogP 2.14, HBA 6, HBD 1, PSA 81.91, QED 0.76
Compound (SMILES): CCSCCn1c(=O)n(CC)c(=O)c2[nH]c(-c3ccccc3)nc21
InChIKey: APJXWDMDHFWEHH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in human HeLa cells by microplate beta scintillation counter
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 344.44, ALogP 2.33, HBA 6, HBD 1, PSA 72.68, QED 0.7
Compound (SMILES): O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)S1
InChIKey: XRSPZHGMGXNSKE-YBEGLDIGSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 381.84, ALogP 4.52, HBA 5, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): CN1CCN(C(=O)N2CCC(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)CC2)CC1
InChIKey: CUZZHCAJGYQFDT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 4708 nM (pChEMBL 5.329999923706055)
Descriptors: MW 453.55, ALogP 0.32, HBA 8, HBD 2, PSA 125.51, QED 0.69
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)N4CCN(C)CC4)CC3)nc1-2
InChIKey: HNXLNRHGDTVGDP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 0.58, HBA 8, HBD 2, PSA 111.52, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(C(=O)N2CCC(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)CC2)CC1
InChIKey: RRFFYQAIEDMMQD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 510.6, ALogP 1.35, HBA 9, HBD 2, PSA 148.57, QED 0.61
Compound (SMILES): CCOC(=O)N1CCC(C(=O)N2CCC(Nc3ncc4c(n3)-c3c(c(C(=O)NC)nn3C)CC4)CC2)CC1
InChIKey: SCWFKTCRDHIMRO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.63, ALogP 1.61, HBA 9, HBD 2, PSA 134.58, QED 0.6
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCCO)cc(-c3ccccc3)n2)CC1
InChIKey: NKJMBFQUSYGZEH-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 556.62, ALogP 2.16, HBA 8, HBD 3, PSA 158.6, QED 0.31
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCCO)cc(-c3ccccc3)n2)CC1
InChIKey: VWKAYLURWJVHDL-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 584.67, ALogP 2.94, HBA 8, HBD 3, PSA 158.6, QED 0.27
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: JONPWMUAQUBGAA-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 598.7, ALogP 3.6, HBA 8, HBD 2, PSA 147.6, QED 0.28
Compound (SMILES): CCCCCNC(=S)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: UNEIITDBBIWFPR-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 581.78, ALogP 4.18, HBA 6, HBD 2, PSA 103.87, QED 0.23
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(C)=O)cc(-c3ccccc3)n2)CC1
InChIKey: OTEJZZDDDMFQDY-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 623.75, ALogP 4.4, HBA 8, HBD 2, PSA 147.24, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(=O)C(F)(F)F)cc(-c3ccccc3)n2)CC1
InChIKey: ZWTRYURUDWMFJO-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 677.72, ALogP 4.94, HBA 8, HBD 2, PSA 147.24, QED 0.24
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(=O)C3CCOCC3)cc(-c3ccccc3)n2)CC1
InChIKey: KBQWGFURGSVHOG-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 693.84, ALogP 4.81, HBA 9, HBD 2, PSA 156.47, QED 0.22
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(=O)N3CCOCC3)cc(-c3ccccc3)n2)CC1
InChIKey: OUEZBKNJAVJOKN-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 694.83, ALogP 4.3, HBA 9, HBD 2, PSA 159.71, QED 0.24
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(=O)N3CCN(C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: STHDAVOVOCUJEN-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 707.87, ALogP 4.22, HBA 9, HBD 2, PSA 153.72, QED 0.24
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(=O)COC)cc(-c3ccccc3)n2)CC1
InChIKey: GBOLEIKJOWCDFH-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 653.78, ALogP 4.02, HBA 9, HBD 2, PSA 156.47, QED 0.23
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(=O)CNC)cc(-c3ccccc3)n2)CC1
InChIKey: GKCQLQSNIMAEOC-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 652.79, ALogP 3.6, HBA 9, HBD 3, PSA 159.27, QED 0.2
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(=O)CN(C)C)cc(-c3ccccc3)n2)CC1
InChIKey: ANKCAPALFVNBKG-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 666.82, ALogP 3.94, HBA 9, HBD 2, PSA 150.48, QED 0.23
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(=O)NC(C)C)cc(-c3ccccc3)n2)CC1
InChIKey: VHCBDYYWAGEJBX-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 666.82, ALogP 4.97, HBA 8, HBD 3, PSA 159.27, QED 0.2
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(=O)NCC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: PODCOWUPDXKSIP-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 721.9, ALogP 4.56, HBA 9, HBD 4, PSA 171.3, QED 0.16
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(=O)NCC(=O)N(C)C)cc(-c3ccccc3)n2)CC1
InChIKey: IQIIIMMKMYGQTN-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 709.84, ALogP 3.65, HBA 9, HBD 3, PSA 179.58, QED 0.2
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(=O)N3CCCCC3)cc(-c3ccccc3)n2)CC1
InChIKey: IFXFEHLVEJVIAR-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 692.86, ALogP 5.46, HBA 8, HBD 2, PSA 150.48, QED 0.22
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(=O)N3CCN(C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: VTSXJIYSFPNWPD-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 651.76, ALogP 2.96, HBA 8, HBD 3, PSA 164.72, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(=O)N3CCC(OC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: RFUGUUUUSDKZPF-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 722.88, ALogP 5.08, HBA 9, HBD 2, PSA 159.71, QED 0.21
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(=O)N3CCC(COC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: IESMGFIKIBQWSA-HKBQPEDESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 736.91, ALogP 5.33, HBA 9, HBD 2, PSA 159.71, QED 0.19
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(=O)OCC)cc(-c3ccccc3)n2)CC1
InChIKey: JGSGAHDSNLCYBG-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 653.78, ALogP 5.01, HBA 9, HBD 2, PSA 156.47, QED 0.17
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(=O)OCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: YMFPCZLGSOEPJQ-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 683.8, ALogP 4.63, HBA 10, HBD 2, PSA 165.7, QED 0.15
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(=O)OCCCN)cc(-c3ccccc3)n2)CC1
InChIKey: ORRNLORMNOHOMN-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 682.82, ALogP 4.34, HBA 10, HBD 3, PSA 182.49, QED 0.14
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC(=O)OCC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: LNKFTOXHTFDTMT-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 722.88, ALogP 4.99, HBA 10, HBD 3, PSA 168.5, QED 0.14
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC(=O)NO
InChIKey: ZAFWWWJOUAFSJP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.8, ALogP 3.45, HBA 7, HBD 3, PSA 105.6, QED 0.41
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCC(=O)NO
InChIKey: GRAAVPHBSRABFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 420.83, ALogP 3.84, HBA 7, HBD 3, PSA 105.6, QED 0.29
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCC(=O)NO
InChIKey: UCSIYDCODBRGKW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 434.86, ALogP 4.23, HBA 7, HBD 3, PSA 105.6, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1c(Br)cnn1C(C)C
InChIKey: AUGKRYGTYDFPKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.31, ALogP 5.69, HBA 4, HBD 2, PSA 68.18, QED 0.53
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1O
InChIKey: YVULDVDQRKNGCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 421.68, ALogP 4.85, HBA 4, HBD 3, PSA 79.18, QED 0.53
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OC(F)(F)F
InChIKey: JCEKFLMKRPIGFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.68, ALogP 6.05, HBA 4, HBD 2, PSA 68.18, QED 0.47
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1c(Br)cnn1C
InChIKey: NCGLCBITYFKBDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 449.74, ALogP 5.55, HBA 4, HBD 2, PSA 68.18, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1c(Br)cnn1C
InChIKey: IRENRIFYNDPXQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.76, ALogP 5.93, HBA 4, HBD 2, PSA 68.18, QED 0.49
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: AOQSRDPSBXFFQW-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 cells assessed as 0.067 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 495.07, ALogP 6.8, HBA 2, HBD 0, PSA 23.55, QED 0.28
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1
InChIKey: IARAKTOMNMLDLY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human alpha1G T-type calcium channel expressed in HEK293 cells assessed as current dependent channel blocking at -110 mV holding potential with pre-pulse at -80 mV for 1 sec prior to test pulse at -40 mV for 50 ms by whole cell patch clamp assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 495.07, ALogP 6.8, HBA 2, HBD 0, PSA 23.55, QED 0.28
Compound (SMILES): Cc1c(Sc2cc(Cl)c(Cl)cc2Cl)[nH]c2nc(N)nc(N)c12
InChIKey: FAGPXUWNAAPETO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR using dihydrofolic acid substrate and NADPH cofactor by spectrophotometric assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 374.68, ALogP 4.54, HBA 5, HBD 3, PSA 93.61, QED 0.57
Compound (SMILES): COc1cc(Sc2[nH]c3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: QASSHRWUUXMZLT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR using dihydrofolic acid substrate and NADPH cofactor by spectrophotometric assay
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 361.43, ALogP 2.61, HBA 8, HBD 3, PSA 121.3, QED 0.63
Compound (SMILES): COc1ccc(-c2cccc(-c3ccc4sc(C(=N)N)cc4c3)c2)cc1OC
InChIKey: JFCMJIRTDKYDPV-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 388.49, ALogP 5.54, HBA 4, HBD 2, PSA 68.33, QED 0.35
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4ccccc4F)c3)ccc2s1
InChIKey: DECKAWYLAUJTJA-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 376.46, ALogP 5.57, HBA 3, HBD 2, PSA 59.1, QED 0.35
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4cccc(F)c4)c3)ccc2s1
InChIKey: KIRYGGISEMCYKS-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 376.46, ALogP 5.57, HBA 3, HBD 2, PSA 59.1, QED 0.35
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4ccc(F)cc4)c3)ccc2s1
InChIKey: LPYBMKRIAXLMNG-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 376.46, ALogP 5.57, HBA 3, HBD 2, PSA 59.1, QED 0.35