lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC(C)N(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1ccc(-c2ccccn2)cc1
InChIKey: MKUURPNLTSGSQF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 439.46, ALogP 4.14, HBA 4, HBD 1, PSA 71.53, QED 0.57
Compound (SMILES): COCCN(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1ccc(-c2ccccn2)cc1
InChIKey: FHHWEPGQRQKFAO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.44, ALogP 3.75, HBA 4, HBD 1, PSA 71.53, QED 0.6
Compound (SMILES): CCC(COC)N(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1ccc(-c2ccccn2)cc1
InChIKey: FWUKFDFVJVECDH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 453.49, ALogP 4.53, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): O=C(CN(C(=O)c1ccc(-c2ccccn2)cc1)C1CCOC1)Nc1cc(F)cc(F)c1
InChIKey: DAFMVEZUPOFELN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.45, ALogP 3.9, HBA 4, HBD 1, PSA 71.53, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(Br)cc4)nn23)cc1
InChIKey: JRNKRQYSMCFYPU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.33, ALogP 4.09, HBA 8, HBD 2, PSA 111.26, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(C(F)(F)F)cc4)nn23)cc1
InChIKey: AOWMFZKPFZJQQU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 482.43, ALogP 4.35, HBA 8, HBD 2, PSA 111.26, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(-c5ccccc5)cc4)nn23)cc1
InChIKey: LDEYXGQBPXBMAV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 490.53, ALogP 5, HBA 8, HBD 2, PSA 111.26, QED 0.35
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(F)cc3)nn12)c1ccccc1
InChIKey: RYBPFUFSJMUWFY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.5, ALogP 4.78, HBA 7, HBD 1, PSA 90, QED 0.37
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Cl)cc3)nn12)c1ccccc1
InChIKey: ZLWUFRPZUYGAQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 493.96, ALogP 5.29, HBA 7, HBD 1, PSA 90, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)c4ccccc4)n3n2)cc1
InChIKey: XCYYIXALRSAHCM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 489.54, ALogP 4.64, HBA 8, HBD 1, PSA 99.23, QED 0.35
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12
InChIKey: JQRNGVKMZOUSEZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 473.54, ALogP 4.56, HBA 7, HBD 1, PSA 90, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(F)cc3)nn12
InChIKey: PBCDTRNGAOFYSC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 491.53, ALogP 4.7, HBA 7, HBD 1, PSA 90, QED 0.35
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: RSHXMMUOXAIBLI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 552.44, ALogP 5.33, HBA 7, HBD 1, PSA 90, QED 0.29
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(-c5ccco5)cc4)nc23)n1
InChIKey: XLLYMRDSVOZHQX-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 CHO cells after 3 hrs
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 450.46, ALogP 4.58, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(-c5ccco5)cc4)nn23)cc1
InChIKey: WCCONWJDGYGTES-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 CHO cells after 3 hrs
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 480.49, ALogP 4.59, HBA 9, HBD 2, PSA 124.4, QED 0.37
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(-c4ccco4)cc3)nn12
InChIKey: ORVQXRZLCTXNSP-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 CHO cells after 3 hrs
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.46, ALogP 4.23, HBA 8, HBD 1, PSA 100.06, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(-c4ccco4)cc3)nn12
InChIKey: JLQOMAXINJOYLS-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 CHO cells after 3 hrs
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 539.6, ALogP 5.82, HBA 8, HBD 1, PSA 103.14, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)n1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4ccc5c(c4)OCO5)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: HYZGGNZNVAYPFO-CXGRPWHSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 614.67, ALogP 5.08, HBA 8, HBD 3, PSA 109.75, QED 0.36
Compound (SMILES): NC(=O)n1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4ccc5c(c4)OCO5)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: DFOPMFXQYWVKQK-GLRZTSSQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 558.56, ALogP 3.65, HBA 8, HBD 3, PSA 123.74, QED 0.42
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: BFNOLBZMRSIRMC-AKAXFMLLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 467.49, ALogP 2.92, HBA 6, HBD 3, PSA 99.35, QED 0.54
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3noc4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: XODCWPJDJRYTNL-AKAXFMLLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 468.48, ALogP 3.18, HBA 7, HBD 2, PSA 96.7, QED 0.6
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(CC)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: HLMHWYIWIILJEU-RHNCMZPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 495.55, ALogP 3.41, HBA 7, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2cccnc12
InChIKey: BLWSTOKILHXFGZ-MUUNZHRXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 507.64, ALogP 4.88, HBA 6, HBD 1, PSA 80.12, QED 0.42
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCOc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2c(Cl)cccc12
InChIKey: NQRUBKWGBPZKBW-HHHXNRCGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor expressed in CHO cells by aequorin-based calcium flux assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 543.07, ALogP 5.59, HBA 6, HBD 1, PSA 76.46, QED 0.36
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cn2)c(=O)c2c(F)ccc(F)c12
InChIKey: RNZVZOQUASDNJY-AREMUKBSSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor expressed in CHO cells by aequorin-based calcium flux assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 543.62, ALogP 5.16, HBA 6, HBD 1, PSA 80.12, QED 0.38
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cn2)c(=O)c2c(F)cccc12
InChIKey: XRQFCDBUTIVNTI-HHHXNRCGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor expressed in CHO cells by aequorin-based calcium flux assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 525.63, ALogP 5.02, HBA 6, HBD 1, PSA 80.12, QED 0.4
Compound (SMILES): COc1cc(O)c2c(O)c3c(=O)oc(C)cc3c(OC)c2c1
InChIKey: VOYHBEQAOUCNID-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human kallikrein 5 using Abz-KLRSSKQ-EDDnp as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 302.28, ALogP 2.68, HBA 6, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): COc1cc2c(OC)c3cc(C)oc(=O)c3c(O)c2c(O)c1-c1c(OC)cc2c(OC)c3cc(C)oc(=O)c3c(O)c2c1O
InChIKey: ZFQBRSSPULXABF-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human kallikrein 5 using Abz-KLRSSKQ-EDDnp as substrate by spectrofluorimetric assay
Measurement: IC50 = 72900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 602.55, ALogP 5.35, HBA 12, HBD 4, PSA 178.26, QED 0.19
Compound (SMILES): COc1cc2cc3c(c(O)c2c(O)c1-c1c(OC)cc2cc4c(c(O)c2c1O)C(=O)O[C@H](C)C4)C(=O)O[C@H](C)C3
InChIKey: CJKYODJTBJDEJI-VXGBXAGGSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human kallikrein 5 using Abz-KLRSSKQ-EDDnp as substrate by spectrofluorimetric assay
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 546.53, ALogP 4.7, HBA 10, HBD 4, PSA 151.98, QED 0.27
Compound (SMILES): Cc1cccc(Nc2nc(OCCN)ncc2C(N)=O)c1
InChIKey: WHVGSXCRWGRKGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.32, ALogP 0.97, HBA 6, HBD 3, PSA 116.15, QED 0.73
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCNC3)ncc2C(N)=O)c1
InChIKey: FZMCQVGUQKFBIJ-CYBMUJFWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 326.4, ALogP 1.79, HBA 6, HBD 4, PSA 104.96, QED 0.67
Compound (SMILES): Cc1cccc(Nc2nc(N[C@H]3CCCNC3)ncc2C(N)=O)c1
InChIKey: FZMCQVGUQKFBIJ-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 326.4, ALogP 1.79, HBA 6, HBD 4, PSA 104.96, QED 0.67
Compound (SMILES): C=CCn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](C(=O)OCC)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: BDWRIURLGQMQKO-UWUNEBHHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 507.56, ALogP 3.58, HBA 7, HBD 2, PSA 88.49, QED 0.4
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(CC(F)(F)F)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: JDJZCKOOSFAVKN-KDYLLFBJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 549.52, ALogP 3.95, HBA 7, HBD 2, PSA 88.49, QED 0.38
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C(N)=O)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: BSPCGOZVENCINN-AKAXFMLLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 510.52, ALogP 2.32, HBA 8, HBD 3, PSA 131.58, QED 0.49
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(S(C)(=O)=O)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: OKJTXDQDWLLOMB-KDYLLFBJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 545.58, ALogP 2.2, HBA 9, HBD 2, PSA 122.63, QED 0.48
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNC3=NC(Cc4ccccc4)c4ccc(C(F)(F)F)cc43)C2)CC1
InChIKey: MYRGKAVLHHTTPL-HXNQRKCUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 556.63, ALogP 4.26, HBA 6, HBD 2, PSA 83.03, QED 0.48
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C4CCCC4)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: FYZNJPJSHPKWIX-MSEWRSJXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 535.61, ALogP 4.5, HBA 7, HBD 2, PSA 88.49, QED 0.48
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4ccccc4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: GWGRACKHWJVFCC-RVWIWJKTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.55, ALogP 4.53, HBA 5, HBD 2, PSA 62.19, QED 0.54
Compound (SMILES): CN(C)c1cccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)c1
InChIKey: NNTVFWNDCFPONC-CXGRPWHSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 528.62, ALogP 4.6, HBA 6, HBD 2, PSA 65.43, QED 0.47
Compound (SMILES): O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cccnc3)CC2)C1
InChIKey: YXXGTVBNVRVOKC-GLRZTSSQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 472.52, ALogP 3.92, HBA 5, HBD 3, PSA 85.94, QED 0.51
Compound (SMILES): Cc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: STKWJCBTZQGCNO-MOBUCQHHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 486.54, ALogP 4.22, HBA 5, HBD 3, PSA 85.94, QED 0.49
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4cccnc4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: DPMNRWVBWPCZHV-MOBUCQHHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 486.54, ALogP 3.93, HBA 6, HBD 2, PSA 75.08, QED 0.55
Compound (SMILES): COc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: SYJSQOHBESPDKE-MOBUCQHHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 516.57, ALogP 3.93, HBA 7, HBD 2, PSA 84.31, QED 0.5
Compound (SMILES): Cc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: BJIIFQCSJMKUPV-UEDWGHLCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 500.57, ALogP 4.23, HBA 6, HBD 2, PSA 75.08, QED 0.53
Compound (SMILES): O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cncs3)CC2)C1
InChIKey: VIVZXPJCCFWJDH-AKAXFMLLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.54, ALogP 3.98, HBA 6, HBD 3, PSA 85.94, QED 0.5
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: XBPRBIMQCWCMJS-KDYLLFBJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 492.57, ALogP 3.99, HBA 7, HBD 2, PSA 75.08, QED 0.54
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4nccs4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: KODYZMOGJJLGIT-KDYLLFBJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 492.57, ALogP 3.99, HBA 7, HBD 2, PSA 75.08, QED 0.54
Compound (SMILES): NC(=O)n1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4nccs4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: OUBSBSYAMLKCPV-AKAXFMLLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 521.57, ALogP 3.38, HBA 8, HBD 3, PSA 118.17, QED 0.46
Compound (SMILES): O=C(CNc1nn(CCO)c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3nccs3)CC2)C1
InChIKey: UZVFZTWEBLXYKJ-RHNCMZPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.6, ALogP 3.44, HBA 8, HBD 3, PSA 95.31, QED 0.42
Compound (SMILES): Cc1ncc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)s1
InChIKey: QESGQSXZLHDYTQ-RHNCMZPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.6, ALogP 4.3, HBA 7, HBD 2, PSA 75.08, QED 0.52
Compound (SMILES): CCc1ncc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)s1
InChIKey: PGRNRBAPTURBFI-RHNCMZPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 520.63, ALogP 4.55, HBA 7, HBD 2, PSA 75.08, QED 0.48
Compound (SMILES): CC(C)c1ncc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)s1
InChIKey: WLCRNAWGAIMIQQ-UWUNEBHHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 534.65, ALogP 5.11, HBA 7, HBD 2, PSA 75.08, QED 0.44
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCc1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: NHCDDUNWYVJRPS-NQLNTKRDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometric method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 588.79, ALogP 10.13, HBA 6, HBD 0, PSA 67.13, QED 0.07
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: AABHSZUTAUSICN-HZJYTTRNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 558.76, ALogP 10.12, HBA 5, HBD 0, PSA 57.9, QED 0.08
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCCCc1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: GVZWPCDBHBSBHJ-KHPPLWFESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometric method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 590.8, ALogP 10.35, HBA 6, HBD 0, PSA 67.13, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: GIGIGVBVJACSBJ-KTKRTIGZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometric method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 560.78, ALogP 10.34, HBA 5, HBD 0, PSA 57.9, QED 0.08
Compound (SMILES): CC[C@H](C)C(=O)OCCCc1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: MGCSMWCSVJYFBV-HNNXBMFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometric method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 410.47, ALogP 5.36, HBA 6, HBD 0, PSA 67.13, QED 0.37
Compound (SMILES): CC[C@H](C)C(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: MBOVWBBJDJPNSN-HNNXBMFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometric method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 380.44, ALogP 5.35, HBA 5, HBD 0, PSA 57.9, QED 0.41
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4ncco4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: OLVCVHSCGPZHJB-KDYLLFBJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 476.5, ALogP 3.52, HBA 7, HBD 2, PSA 88.22, QED 0.57
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4nccn4C)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: IHLUBBXLGBYUJB-RHNCMZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 489.55, ALogP 3.26, HBA 7, HBD 2, PSA 80.01, QED 0.56
Compound (SMILES): Cn1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)n1
InChIKey: BMLUECIKNCZOMW-RHNCMZPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 489.55, ALogP 3.26, HBA 7, HBD 2, PSA 80.01, QED 0.56
Compound (SMILES): C#C[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: PSWNFJQWICYKCD-KDYLLFBJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 433.48, ALogP 3, HBA 5, HBD 2, PSA 62.19, QED 0.71
Compound (SMILES): COc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4noc5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: ZZFKFTVPUSBMNB-GLRZTSSQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 503.53, ALogP 4.19, HBA 7, HBD 2, PSA 92.52, QED 0.5
Compound (SMILES): O=C(CNc1noc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cncs3)CC2)C1
InChIKey: FQXDXSUCYIDGPA-AKAXFMLLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.53, ALogP 4.24, HBA 7, HBD 2, PSA 83.29, QED 0.55
Compound (SMILES): O=C(CNc1noc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3nccs3)CC2)C1
InChIKey: DOAPNMVLEGQTQO-AKAXFMLLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.53, ALogP 4.24, HBA 7, HBD 2, PSA 83.29, QED 0.55
Compound (SMILES): COc1cc(CCCOC(=O)Nc2ccccc2)cc2cc(-c3ccc4c(c3)OCO4)oc12
InChIKey: BBPHUJXUYWFQHY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometric method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 445.47, ALogP 6.02, HBA 6, HBD 1, PSA 79.16, QED 0.35
Compound (SMILES): CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(OC(CCO)CCO)c(C)c1
InChIKey: UKZVNNJTGBFYFV-NDEPHWFRSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activity at human VDR expressed in human HOS cells transfected with pGL3-hOc, pCDNA-hVDR and phRL-TK assessed as assessed as transcriptional activation measured 24 hrs post infection by luciferase reporter gene assay
Measurement: EC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 486.69, ALogP 5.71, HBA 5, HBD 3, PSA 79.15, QED 0.34
Compound (SMILES): CCC(CC)(c1ccc(OCC(CO)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
InChIKey: UWGKRBVLAMYXHE-MHZLTWQESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activity at human VDR expressed in human HOS cells transfected with pGL3-hOc, pCDNA-hVDR and phRL-TK assessed as assessed as transcriptional activation measured 24 hrs post infection by luciferase reporter gene assay
Measurement: EC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 472.67, ALogP 5.17, HBA 5, HBD 3, PSA 79.15, QED 0.4
Compound (SMILES): CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(O[C@@H](CO)[C@@H](O)CO)c(C)c1
InChIKey: TZIHYDHQTTVVKQ-YGPDHOBYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activity at human VDR expressed in human HOS cells transfected with pGL3-hOc, pCDNA-hVDR and phRL-TK assessed as assessed as transcriptional activation measured 24 hrs post infection by luciferase reporter gene assay
Measurement: EC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 488.67, ALogP 4.29, HBA 6, HBD 4, PSA 99.38, QED 0.36
Compound (SMILES): CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(O[C@H](CO)[C@H](O)CO)c(C)c1
InChIKey: TZIHYDHQTTVVKQ-MVNQZMKCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activity at human VDR expressed in human HOS cells transfected with pGL3-hOc, pCDNA-hVDR and phRL-TK assessed as assessed as transcriptional activation measured 24 hrs post infection by luciferase reporter gene assay
Measurement: EC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 488.67, ALogP 4.29, HBA 6, HBD 4, PSA 99.38, QED 0.36
Compound (SMILES): CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(O[C@@H](CO)CCO)c(C)c1
InChIKey: DKNLNQKPISQAEP-SQHAQQRYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activity at human VDR expressed in human HOS cells transfected with pGL3-hOc, pCDNA-hVDR and phRL-TK assessed as assessed as transcriptional activation measured 24 hrs post infection by luciferase reporter gene assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 472.67, ALogP 5.32, HBA 5, HBD 3, PSA 79.15, QED 0.39
Compound (SMILES): CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(O[C@H](CO)CCO)c(C)c1
InChIKey: DKNLNQKPISQAEP-IGKIAQTJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activity at human VDR expressed in human HOS cells transfected with pGL3-hOc, pCDNA-hVDR and phRL-TK assessed as assessed as transcriptional activation measured 24 hrs post infection by luciferase reporter gene assay
Measurement: EC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 472.67, ALogP 5.32, HBA 5, HBD 3, PSA 79.15, QED 0.39
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@H]1CO[C@@H]2N1[C@H]4O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AHYZREWYCWOKMD-KAEFNMNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor in whole brain without cerebellum
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 765.9, ALogP 2.77, HBA 12, HBD 4, PSA 136.79, QED 0.36
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1CO[C@@H]3N1[C@H]2O[C@]31CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: PUZSAMLELIPZGH-KXDPPJBDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor in whole brain without cerebellum
Measurement: Ki = 2.093 nM (pChEMBL 8.680000305175781)
Descriptors: MW 685.77, ALogP 1.21, HBA 12, HBD 4, PSA 136.79, QED 0.32
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1CO[C@@H]3N1[C@H]2O[C@]31CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC(C)C)[C@H]1O5
InChIKey: VGHHPZPNDPOCML-KAEFNMNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor in whole brain without cerebellum
Measurement: Ki = 25.27 nM (pChEMBL 7.599999904632568)
Descriptors: MW 769.94, ALogP 3.27, HBA 12, HBD 4, PSA 136.79, QED 0.36
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CCC2)CC[C@]315)O[C@H]1CO[C@@H]2N1[C@H]4O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCC2)[C@H]1O5
InChIKey: ASVHGPALAUWBSH-XSCFRSCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor in whole brain without cerebellum
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 793.96, ALogP 3.55, HBA 12, HBD 4, PSA 136.79, QED 0.36
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@@]1(C3)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]31CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIKey: XBZDPVQCDIEQSU-JKRCZMJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor in whole brain without cerebellum
Measurement: Ki = 0.771 nM (pChEMBL 9.109999656677246)
Descriptors: MW 737.94, ALogP 4.03, HBA 10, HBD 4, PSA 118.33, QED 0.37
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@H]5[C@@H](C2)N(CC2CC2)CC[C@@]351)O[C@H]1CO[C@@H]2N1[C@H]4O[C@]21CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: SITFGVGARLNWHV-ZCGUGNRISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor in whole brain without cerebellum
Measurement: Ki = 0.719 nM (pChEMBL 9.140000343322754)
Descriptors: MW 733.91, ALogP 4.54, HBA 10, HBD 2, PSA 96.33, QED 0.47
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@@H]1CO[C@H]2N1[C@@H]4O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AHYZREWYCWOKMD-PFLJUICTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor in whole brain without cerebellum
Measurement: Ki = 38.22 nM (pChEMBL 7.420000076293945)
Descriptors: MW 765.9, ALogP 2.77, HBA 12, HBD 4, PSA 136.79, QED 0.36
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]4(O)CC[C@@]12C=N[C@@H]([C@]1(O)CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]1O6)O2
InChIKey: ASLJLOBODNWHRX-TVATVUHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor in whole brain without cerebellum
Measurement: Ki = 1.031 nM (pChEMBL 8.989999771118164)
Descriptors: MW 723.87, ALogP 2.82, HBA 11, HBD 5, PSA 147.68, QED 0.31
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]4(O)CC[C@@]12C=N[C@H]([C@]1(O)CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]1O6)O2
InChIKey: ASLJLOBODNWHRX-GXHCNURXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor in whole brain without cerebellum
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 723.87, ALogP 2.82, HBA 11, HBD 5, PSA 147.68, QED 0.31
Compound (SMILES): C[C@H](Nc1ccc(C(N)=O)c2[nH]c3cc(-c4ccnc(N)n4)ccc3c12)C(C)(C)C
InChIKey: WIYHOPZLDKFRMX-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.5, ALogP 4.31, HBA 5, HBD 4, PSA 122.71, QED 0.41
Compound (SMILES): O=c1[nH]ccc2c1c1cc(F)ccc1n2-c1ccccc1
InChIKey: RHCIMODDPPJZBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 278.29, ALogP 3.61, HBA 2, HBD 1, PSA 37.79, QED 0.57
Compound (SMILES): O=C(O)c1cc(C#Cc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIKey: JJNQWYPLIWCKRB-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of xc-cystine-glutamate antiporter-mediated cystine uptake in human U87 cells using L-[14C]cystine as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 394.41, ALogP 2.69, HBA 5, HBD 3, PSA 116.59, QED 0.59
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIKey: UAHMKJJFOGZIDP-SNAWJCMRSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of xc-cystine-glutamate antiporter-mediated cystine uptake in human U87 cells using L-[14C]cystine as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 396.42, ALogP 3.46, HBA 5, HBD 3, PSA 116.59, QED 0.55
Compound (SMILES): O=C(O)c1cccc(C#Cc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1
InChIKey: FKSJWWYXAUHHOQ-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of xc-cystine-glutamate antiporter-mediated cystine uptake in human U87 cells using L-[14C]cystine as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 378.41, ALogP 2.98, HBA 4, HBD 2, PSA 96.36, QED 0.68
Compound (SMILES): O=C(O)c1cc(C#Cc2ccccc2)ccc1O
InChIKey: KMDHRTJLNUICNY-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human Gal4-HNFalpha-LBD expressed in HEK293T cells transfected with pFR-Luc/pRLSV40 assessed as relative luminescence measured after 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 238.24, ALogP 2.49, HBA 2, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3cccc(C(=O)O)c3[nH]2)cc1
InChIKey: SCHHRIACRUJXBG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction with receptor ligand binding domain after 2 hrs by FRET assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 522.39, ALogP 7.59, HBA 5, HBD 2, PSA 101.24, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(c2)CCCC3C(=O)O)cc1
InChIKey: JIDHQMZZLQPWHY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction with receptor ligand binding domain after 2 hrs by FRET assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 536.46, ALogP 8.52, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)csc3c2)cc1
InChIKey: UOKYTFQFOMGREX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction with receptor ligand binding domain after 2 hrs by FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.45, ALogP 8.93, HBA 5, HBD 1, PSA 72.56, QED 0.22
Compound (SMILES): Cc1cc(O)c2c3c(c(O)c4c(c13)O[C@@H](C)C4(C)C)NC2=O
InChIKey: ZEVXHSMDHQZKIS-ZETCQYMHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase using MeOSuc-Ala-Ala-Pro-Val-para-nitroanilide chromogenic substrate after 10 mins spectrophotometrically
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 299.33, ALogP 3.18, HBA 4, HBD 3, PSA 78.79, QED 0.65
Compound (SMILES): Cc1cc(O)cc2c1C1=C(C(=O)C2=O)C(C)(C)[C@H](C)O1
InChIKey: MKAVSGZPSXLJKL-QMMMGPOBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase using MeOSuc-Ala-Ala-Pro-Val-para-nitroanilide chromogenic substrate after 10 mins spectrophotometrically
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 272.3, ALogP 2.62, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c32)C1(C)C
InChIKey: LCSBVTRDUJHTLY-LURJTMIESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase using MeOSuc-Ala-Ala-Pro-Val-para-nitroanilide chromogenic substrate after 10 mins spectrophotometrically
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 301.3, ALogP 2.02, HBA 6, HBD 3, PSA 107.68, QED 0.54
Compound (SMILES): CCNc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c12
InChIKey: VYCZGZDYYGZFCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Competitive inhibition of JAK2 in the presence of 2 mM ATP
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 272.28, ALogP 2.39, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): CNc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c12
InChIKey: OMHSQXZTZPYFBY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 258.26, ALogP 2, HBA 3, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): CCCNc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c12
InChIKey: NGVAFSPHMCTAFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 286.31, ALogP 2.78, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CCCCNc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c12
InChIKey: INKVVMVGSICIEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 300.34, ALogP 3.17, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): CC(C)Nc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c12
InChIKey: XJHKIHWUNMWGFZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 286.31, ALogP 2.77, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)CNc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c12
InChIKey: UQYAMLLLVAMXSQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 300.34, ALogP 3.02, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): C[C@H](Nc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c12)C(C)(C)C
InChIKey: IIQLKSGKWYUBGL-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 328.39, ALogP 3.8, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): C[C@@H](Nc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c12)C(C)(C)C
InChIKey: IIQLKSGKWYUBGL-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 328.39, ALogP 3.8, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): NC(=O)c1cnc(NC2CCC2)c2c1[nH]c1ccc(F)cc12
InChIKey: PFWJELRTDOUPFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 298.32, ALogP 2.92, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cnc(NC2CCCC2)c2c1[nH]c1ccc(F)cc12
InChIKey: DZPVFVSIJWSCAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 312.35, ALogP 3.31, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cnc(NC2CCCCC2)c2c1[nH]c1ccc(F)cc12
InChIKey: CWIGGEHUYBKCHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 326.38, ALogP 3.7, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cnc(NC2CCCCCC2)c2c1[nH]c1ccc(F)cc12
InChIKey: ARZNBXLYUCJLRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 340.4, ALogP 4.09, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): NC(=O)c1cnc(NC2CCOCC2)c2c1[nH]c1ccc(F)cc12
InChIKey: IEMSSHYKEDNTPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 328.35, ALogP 2.54, HBA 4, HBD 3, PSA 93.03, QED 0.69