lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)OC(CC)Cc1ccccc1)C(=O)c1nc(C(=O)OCC)cs1
InChIKey: WEZOJXAQMUROHO-ZVAWYAOSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K by fluorescence assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 446.57, ALogP 4.81, HBA 7, HBD 1, PSA 94.59, QED 0.37
Compound (SMILES): Cn1cc(S(=O)(=O)N(Cc2ccccc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cn1
InChIKey: NXWZJBVSPZNPCA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 501.62, ALogP 2.85, HBA 8, HBD 0, PSA 100.05, QED 0.39
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIKey: BOAHFXYLVJDDQK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 521.64, ALogP 3.26, HBA 8, HBD 0, PSA 108.53, QED 0.44
Compound (SMILES): CSc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: LYOFIMHRNXJLIO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 441.55, ALogP 4.42, HBA 5, HBD 1, PSA 63.99, QED 0.43
Compound (SMILES): O=C(Nc1nccs1)c1cc([N+](=O)[O-])ccn1
InChIKey: NQANFJRXWWPUBF-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 250.24, ALogP 1.7, HBA 6, HBD 1, PSA 98.02, QED 0.66
Compound (SMILES): Nc1ccnc(C(=O)Nc2nccs2)c1
InChIKey: DXNJZVBIANYQEG-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 220.26, ALogP 1.37, HBA 5, HBD 2, PSA 80.9, QED 0.8
Compound (SMILES): CC(NC(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc(-c2cccs2)s1
InChIKey: HBILXLDNXZGNCM-SXZQLXHWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 593.8, ALogP 5.7, HBA 6, HBD 3, PSA 118.36, QED 0.23
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)OC(C)(C)C)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21
InChIKey: DAARHFNOAVMALA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 522.63, ALogP 2.65, HBA 9, HBD 0, PSA 121.42, QED 0.43
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccsc2)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21
InChIKey: VZFHWZARTPYKEO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 504.64, ALogP 3.57, HBA 8, HBD 0, PSA 95.12, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)C(O)(C(F)(F)F)C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: MRRFYSGODXBRSE-BBRMVZONSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.49, ALogP 2.44, HBA 6, HBD 4, PSA 132.8, QED 0.3
Compound (SMILES): CC(C(=O)NCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(C)C(=O)NCc1ccc(-c2cccs2)s1
InChIKey: GERHTVDUMMAGEB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 567.76, ALogP 5, HBA 6, HBD 3, PSA 118.36, QED 0.25
Compound (SMILES): O=C(NCc1ccc(-c2cccs2)s1)[C@H]1CCC[C@@H]1NCc1ccc(F)cc1
InChIKey: NQDXPBAAPDZQIS-OALUTQOASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.57, ALogP 5.19, HBA 4, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): CCSc1nc2cc(S(=O)(=O)NCc3ccc(OC)cc3)ccc2n1Cc1ccccc1
InChIKey: LVAMLEHMQGEROF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.62, ALogP 4.68, HBA 6, HBD 1, PSA 73.22, QED 0.36
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(SCCNCc1ccccc1)n2Cc1ccccc1
InChIKey: HLWCECMWACGKLI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 560.72, ALogP 5.58, HBA 6, HBD 2, PSA 76.02, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: ITKNFUMGOMSQGR-ZEQRLZLVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 579.77, ALogP 5.14, HBA 6, HBD 3, PSA 118.36, QED 0.25
Compound (SMILES): O=C(NCc1ccc(-c2cccs2)s1)[C@H]1CCC[C@@H]1NCc1cccc(C(F)(F)F)c1
InChIKey: ACYGUQIXRVGQAO-OALUTQOASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 464.58, ALogP 6.07, HBA 4, HBD 2, PSA 41.13, QED 0.45
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: ZQIKAKSHLZASKW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 522.63, ALogP 2.65, HBA 9, HBD 0, PSA 121.42, QED 0.43
Compound (SMILES): Cn1cc(S(=O)(=O)N(Cc2ccsc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cn1
InChIKey: KVCBEZWLSRNJTD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 507.65, ALogP 2.91, HBA 9, HBD 0, PSA 100.05, QED 0.38
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIKey: HLZAMOBHOGVCHD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 497.62, ALogP 4.11, HBA 6, HBD 0, PSA 82.23, QED 0.38
Compound (SMILES): COc1ccc(OC)c([C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2)C(C)C)c1
InChIKey: HWKXAKRQXXUBFD-KSNOWIBYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 546.64, ALogP 2.34, HBA 8, HBD 4, PSA 151.26, QED 0.26
Compound (SMILES): C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: JNJBXYHGNTUTTK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 465.58, ALogP 2.22, HBA 8, HBD 0, PSA 100.05, QED 0.5
Compound (SMILES): CN(Cc1ccc(-c2cccs2)s1)C(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: GKTWOPOZFOXPHJ-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 593.8, ALogP 5.48, HBA 6, HBD 2, PSA 109.57, QED 0.27
Compound (SMILES): Cn1cncc1CN1CC(NS(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIKey: PWWOCBOJXZIMPZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.5, ALogP 2.2, HBA 6, HBD 1, PSA 91.02, QED 0.7
Compound (SMILES): CC(C)(CC(=O)NCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)NCc1ccc(-c2cccs2)s1
InChIKey: JVIWKDKMCIZSIW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 567.76, ALogP 5.14, HBA 6, HBD 3, PSA 118.36, QED 0.25
Compound (SMILES): O=C(NCc1ccc(-c2cccs2)s1)[C@H]1CCC[C@@H]1NCc1ccc(Br)cc1
InChIKey: LAWHNHMVZPTZJX-OALUTQOASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.48, ALogP 5.81, HBA 4, HBD 2, PSA 41.13, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@H]2C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: ITKNFUMGOMSQGR-BJKOFHAPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 579.77, ALogP 5.14, HBA 6, HBD 3, PSA 118.36, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccccc1C#CCN[C@H]1CCC[C@@H]1C(=O)NCc1ccc(-c2cccs2)s1
InChIKey: AKOWMGMOHPTFRN-SFTDATJTSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.7, ALogP 4.31, HBA 6, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: NEOIEGUWAIIVDV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 498.61, ALogP 3.51, HBA 7, HBD 0, PSA 95.12, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)/C=C\C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: ZRPHFYDFGAOSDH-YPKPFQOOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 537.69, ALogP 4.28, HBA 6, HBD 3, PSA 118.36, QED 0.28
Compound (SMILES): Cn1cncc1CN1CC(N(CCc2ccccc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIKey: HOOBCBILPZFVFT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.65, ALogP 4.16, HBA 6, HBD 0, PSA 82.23, QED 0.35
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccc2)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21
InChIKey: FUQQEQIALYIXCF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 498.61, ALogP 3.51, HBA 7, HBD 0, PSA 95.12, QED 0.39
Compound (SMILES): CCSc1nc2cc(S(=O)(=O)NCc3ccc([N+](=O)[O-])cc3)ccc2n1Cc1ccccc1
InChIKey: VJXQHGIFZAOUNI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.59, ALogP 4.58, HBA 7, HBD 1, PSA 107.13, QED 0.21
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(SCc1ccccn1)n2Cc1ccccc1
InChIKey: UKWFHYSUJWWMIL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 518.64, ALogP 5.39, HBA 6, HBD 1, PSA 76.88, QED 0.26
Compound (SMILES): CC(NC(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(-c2cccs2)s1)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: MCRJUCUKRXXSJL-MTSQGGNFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 593.8, ALogP 5.7, HBA 6, HBD 3, PSA 118.36, QED 0.23
Compound (SMILES): CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccc1
InChIKey: BMOXGURTWHMBKI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 421.53, ALogP 2.54, HBA 6, HBD 0, PSA 82.23, QED 0.63
Compound (SMILES): C=C1[C@H](C(=O)NCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)[C@H]1C(=O)NCc1ccc(-c2cccs2)s1
InChIKey: ZFWOLLUJIPGNJU-UIOOFZCWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 563.73, ALogP 4.53, HBA 6, HBD 3, PSA 118.36, QED 0.26
Compound (SMILES): COc1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: KPJONGJADDROGB-PMACEKPBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.61, ALogP 5.06, HBA 5, HBD 2, PSA 50.36, QED 0.53
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: NLCBWQRVYLSINY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 525.64, ALogP 1.99, HBA 10, HBD 0, PSA 126.35, QED 0.43
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccsc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: FPEPZFNRGIPRRN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 504.64, ALogP 3.57, HBA 8, HBD 0, PSA 95.12, QED 0.38
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccsc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIKey: XIVVAPJAZVPZQR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 503.65, ALogP 4.18, HBA 7, HBD 0, PSA 82.23, QED 0.38
Compound (SMILES): CCSc1nc2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc2n1Cc1ccccc1
InChIKey: UKGRTZRSBKLTRL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 472.04, ALogP 5.33, HBA 5, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): Nc1ccc(C(=O)Nc2nccs2)nc1
InChIKey: WQMDFTNPZTXKKP-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 220.26, ALogP 1.37, HBA 5, HBD 2, PSA 80.9, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCCC[C@@H]2C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: BORBUAZHNAHASZ-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 593.8, ALogP 5.53, HBA 6, HBD 3, PSA 118.36, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccccc1/C=C/CN[C@H]1CCC[C@@H]1C(=O)NCc1ccc(-c2cccs2)s1
InChIKey: DXEALFMFBOSOJG-UOBDRKKNSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.71, ALogP 4.97, HBA 6, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)c1cccs1
InChIKey: SMWLUQAMPKECSQ-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 339.5, ALogP 4.9, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCSc1nc2cc(S(=O)(=O)NCCN3CCOCC3)ccc2n1Cc1ccccc1
InChIKey: NUFDILINGFHLRT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.63, ALogP 2.81, HBA 7, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): C=CCC(=O)Nc1ccc(C(=O)Nc2nccs2)nc1
InChIKey: OEVRFVCVSAQTSK-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 288.33, ALogP 2.31, HBA 5, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)c1nc(C(=O)OCC)cs1
InChIKey: ONPACQFCYQXXFC-PMACEKPBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 517.65, ALogP 4.52, HBA 8, HBD 2, PSA 123.69, QED 0.28
Compound (SMILES): C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(C)(=O)=O
InChIKey: YRBSHYLIBVCREO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 399.52, ALogP 2.06, HBA 6, HBD 0, PSA 82.23, QED 0.69
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: VLQSBTGRKZOYFJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 501.62, ALogP 2.85, HBA 8, HBD 0, PSA 100.05, QED 0.39
Compound (SMILES): CN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(-c2cccs2)s1
InChIKey: YBSCSPYCJKMRGI-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 593.8, ALogP 5.48, HBA 6, HBD 2, PSA 109.57, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)c2ccccc2C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: CTDYJNLBKUGFHI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 587.75, ALogP 5.65, HBA 6, HBD 3, PSA 118.36, QED 0.21
Compound (SMILES): CS(=O)(=O)c1ccccc1CCCN[C@H]1CCC[C@@H]1C(=O)NCc1ccc(-c2cccs2)s1
InChIKey: XIENWSFCYCSCSZ-SFTDATJTSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.73, ALogP 4.89, HBA 6, HBD 2, PSA 75.27, QED 0.39
Compound (SMILES): Cn1cncc1CN1CC(N(CC2CCCCC2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIKey: YZXGVUSIYCGRQI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.67, ALogP 4.49, HBA 6, HBD 0, PSA 82.23, QED 0.47
Compound (SMILES): CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cccnc1
InChIKey: HSDDYEHCQJJYDT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 422.51, ALogP 1.94, HBA 7, HBD 0, PSA 95.12, QED 0.62
Compound (SMILES): CCSc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: UPMTYXUYXQKUSJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.58, ALogP 4.81, HBA 5, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): O=C(Nc1nccs1)c1cc(Cl)ccn1
InChIKey: ZFNFLIUSQCZBFO-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.69, ALogP 2.44, HBA 4, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): COc1ccnc(C(=O)Nc2nccs2)c1
InChIKey: XZFULFPDMOLHGZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 235.27, ALogP 1.8, HBA 5, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccc2)S(C)(=O)=O)Cc2cc(C#N)ccc21
InChIKey: IVPSGCFSOHVCMQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 435.55, ALogP 2.68, HBA 6, HBD 0, PSA 82.23, QED 0.59
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccsc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: RYTREGFJFCUMBB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 507.65, ALogP 2.91, HBA 9, HBD 0, PSA 100.05, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)CC(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: OIEVLXXHZDVSNT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 525.68, ALogP 4.11, HBA 6, HBD 3, PSA 118.36, QED 0.29
Compound (SMILES): CCCN(CCC)[C@H]1COc2c(cccc2-c2c(OC)cccc2OC)C1
InChIKey: DVEUPIAVYAIYIM-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-HT binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 369.51, ALogP 4.8, HBA 4, HBD 0, PSA 30.93, QED 0.67
Compound (SMILES): COc1cccc(OC)c1-c1cccc2c1OC[C@H](N(C)C)C2
InChIKey: KDVINCOUYWJUMK-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 313.4, ALogP 3.24, HBA 4, HBD 0, PSA 30.93, QED 0.87
Compound (SMILES): COc1ccc(Br)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: NKBSCZIQSOVWKJ-WDJPJFJCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 595.51, ALogP 3.09, HBA 7, HBD 4, PSA 142.03, QED 0.26
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: QQFIKDACOYRIAM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: In vitro effective concentration against beta amyloid protein 40 in ELISA
Measurement: EC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 403.5, ALogP 3.62, HBA 5, HBD 0, PSA 72.91, QED 0.76
Compound (SMILES): CC(NC(=O)[C@H]1CCC[C@@H]1C(=O)N(C)Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc(-c2cccs2)s1
InChIKey: YPYBMHXWZYEIDB-PTOFZMKOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 607.82, ALogP 6.04, HBA 6, HBD 2, PSA 109.57, QED 0.24
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccn2)cc1
InChIKey: RKWQBGOLYFZODW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.32, ALogP 5.02, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc(-c3ccccn3)cc2)cc1
InChIKey: CUQSOVLYZUKUKI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 316.4, ALogP 5.12, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CCOc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccsc1
InChIKey: QRFRIAZRKYHWFQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.54, ALogP 4.16, HBA 6, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: HFVMFXRCNFZKMJ-ZEQRLZLVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 536.61, ALogP 3.26, HBA 6, HBD 3, PSA 161.5, QED 0.28
Compound (SMILES): O=C([O-])c1c(F)c(F)cc(F)c1F.[Na+]
InChIKey: ZESSIGXSSUUGNU-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 194.08, ALogP 1.94, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): NS(=O)(=O)OCCCCCCCCCCCCOS(N)(=O)=O
InChIKey: ZTCHMZGWTCOWRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against cytosolic human carbonic anhydrase I
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 360.5, ALogP 1.33, HBA 6, HBD 2, PSA 138.78, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ccncc3)cc2)cc1
InChIKey: JTADMRMOFDGEOG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 330.43, ALogP 5.3, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccccc1
InChIKey: MCQDOXKCONTBRV-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.64, ALogP 3.69, HBA 4, HBD 2, PSA 109.57, QED 0.49
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2Cl)c2cncn2C)ccc1C#N
InChIKey: XIHMOUPBKFXSGX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 427.94, ALogP 6.23, HBA 4, HBD 0, PSA 50.84, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccn3)cc2)cc1
InChIKey: USGSGBYPQIQAKU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 331.42, ALogP 4.69, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): O=C(NCc1ccc(-c2cccs2)s1)[C@H]1CCC[C@@H]1NCc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIKey: AYQCRJUBTVQWFC-ZCYQVOJMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 540.68, ALogP 7.74, HBA 4, HBD 2, PSA 41.13, QED 0.24
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2c(Cl)cccc2Cl)c2cncn2C)ccc1C#N
InChIKey: GYUGPLMRNBYLQG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 462.38, ALogP 6.88, HBA 4, HBD 0, PSA 50.84, QED 0.31
Compound (SMILES): CCCNC(=O)c1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1
InChIKey: BQCNOPZLUIHOQR-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 418.49, ALogP 4.05, HBA 5, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): COc1cccc(OC)c1-c1ccc2c(c1)C[C@H](N(C)C)CO2
InChIKey: OUGYXLGWHOMWRU-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity for rat serotonin 5-HT7 receptor expressed in Sf9 cells using [3H]5-HT radioligand
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 313.4, ALogP 3.24, HBA 4, HBD 0, PSA 30.93, QED 0.87
Compound (SMILES): Cc1cccc(C)c1-c1ccc2c(c1)C[C@H](N(C)C)CO2
InChIKey: KAYUUHCTJPOMGU-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 281.4, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCCCc1ccc(C(=O)Nc2nccs2)nc1
InChIKey: YRXKEFROZQCIOA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against Saccharomyces cerevisiae methionine aminopeptidase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.35, ALogP 3.13, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H](C)CC1CCCCC1)C(=O)c1nc(C(F)(F)F)cs1
InChIKey: FCDSGELRZHLVEL-ZFWWWQNUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 434.52, ALogP 5.99, HBA 5, HBD 1, PSA 68.29, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)CCC(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: QRFVHZHVEXDKHB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 539.7, ALogP 4.5, HBA 6, HBD 3, PSA 118.36, QED 0.27
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc3ccccc23)c2cncn2C)ccc1C#N
InChIKey: VUGCVJYZZQMGEQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 443.55, ALogP 6.73, HBA 4, HBD 0, PSA 50.84, QED 0.29
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc(Cl)c2)c2cncn2C)ccc1C#N
InChIKey: GPMDCPXRMKPWIL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 427.94, ALogP 6.23, HBA 4, HBD 0, PSA 50.84, QED 0.37
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(SCCN1CCOCC1)n2Cc1ccccc1
InChIKey: HONLKSCJALNEPV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 540.69, ALogP 4.13, HBA 7, HBD 1, PSA 76.46, QED 0.31
Compound (SMILES): CN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: SVRYYFVIVJUSCV-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 573.64, ALogP 4.71, HBA 4, HBD 2, PSA 109.57, QED 0.41
Compound (SMILES): NS(=O)(=O)OCCCCCCCCCCCCCCCCOS(N)(=O)=O
InChIKey: HZFWMHWDIQYXCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against cytosolic human carbonic anhydrase I
Measurement: Ki = 16450 nM (pChEMBL 4.78000020980835)
Descriptors: MW 416.61, ALogP 2.89, HBA 6, HBD 2, PSA 138.78, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3cnccn3)cc2)cc1
InChIKey: KCABVJUUIKRPQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.42, ALogP 4.69, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cnc(Cl)c(Cl)c2)c2cncn2C)ccc1C#N
InChIKey: JYVFPMKYOGSQMC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.37, ALogP 6.28, HBA 5, HBD 0, PSA 63.73, QED 0.32
Compound (SMILES): CCN(CC)C(=O)c1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1
InChIKey: NBWCLRVVIODTDE-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 432.52, ALogP 4.39, HBA 5, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): CC(C)=CCc1ccc(C(=O)Nc2nccs2)nc1
InChIKey: GIYJPSACEPPWQE-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.36, ALogP 3.3, HBA 4, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3cncnc3)cc2)cc1
InChIKey: BFBBGKCNRVWIHD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 4.69, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): O=C(NCc1ccc(-c2cccs2)s1)[C@H]1CCC[C@@H]1NCc1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIKey: OQWRKFCPSRGIDK-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.68, ALogP 7.74, HBA 4, HBD 2, PSA 41.13, QED 0.24
Compound (SMILES): COc1ccc(C(C)=O)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: MEOSEAYZHVITJF-OUIFVKKZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 558.65, ALogP 2.53, HBA 8, HBD 4, PSA 159.1, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(C)no2)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: STDJONDOUCKJSO-OUIFVKKZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 598.68, ALogP 2.69, HBA 10, HBD 4, PSA 180.95, QED 0.2
Compound (SMILES): CN(C)[C@@H]1COc2ccc(-c3ccccc3)cc2C1
InChIKey: FSRAISKJHIQOJO-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity for rat serotonin 5-HT7 receptor expressed in Sf9 cells using [3H]5-HT radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 253.35, ALogP 3.22, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2nccs2)nc1
InChIKey: HPQJWEIRZZNJEX-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 = 12780 nM (pChEMBL 4.889999866485596)
Descriptors: MW 320.37, ALogP 3.14, HBA 6, HBD 2, PSA 93.21, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: ZRVISOBUJANNIH-ZEQRLZLVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 575.61, ALogP 4.25, HBA 5, HBD 3, PSA 127.59, QED 0.35
Compound (SMILES): CC(COS(N)(=O)=O)COS(N)(=O)=O
InChIKey: IUDLFTSIYDSEAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against cytosolic human carbonic anhydrase II
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 248.28, ALogP -1.94, HBA 6, HBD 2, PSA 138.78, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H](C)CC1CCCCC1)C(=O)c1nc(-c2ccccc2)cs1
InChIKey: ZFKNRHGBCDTQQK-RXVVDRJESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K by fluorescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.63, ALogP 6.64, HBA 5, HBD 1, PSA 68.29, QED 0.42
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(SCCO)n2Cc1ccccc1
InChIKey: NVAXIOIIKLRLRD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 471.58, ALogP 3.79, HBA 6, HBD 2, PSA 84.22, QED 0.36
Compound (SMILES): CCOc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1CCN1CCOCC1
InChIKey: CGYRDDYPDIHVAU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 462.55, ALogP 2.38, HBA 7, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H](C)CC1CCCCC1)C(=O)c1nnc(-c2ccccc2)o1
InChIKey: VIXLRXWYVFPYOQ-PXNSSMCTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.55, ALogP 5.56, HBA 6, HBD 1, PSA 94.32, QED 0.5
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: HNENYCYVYIYIHV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 344.46, ALogP 5.61, HBA 2, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3C(F)(F)F)cc2)cc1
InChIKey: DDZOIYQDBHLKQX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 398.43, ALogP 6.32, HBA 2, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H](C)CC1CCCCC1)C(=O)c1noc(C)n1
InChIKey: RVDYQVJQJGARBX-BBRMVZONSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K by fluorescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 365.47, ALogP 4.2, HBA 6, HBD 1, PSA 94.32, QED 0.66
Compound (SMILES): O=C(Nc1nccs1)c1cc(NCc2ccccc2)ccn1
InChIKey: KURYNQSXRPNGEU-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 310.38, ALogP 3.4, HBA 5, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: NROMKWATUIKZDX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 338.46, ALogP 3.73, HBA 3, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): O=C(NCc1ccc(-c2cccs2)s1)[C@H]1CCC[C@@H]1NCc1ccc(-c2ccccc2)cc1
InChIKey: APNNOVMOGIMLMP-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.68, ALogP 6.72, HBA 4, HBD 2, PSA 41.13, QED 0.3
Compound (SMILES): O=C(NCc1ccc(-c2cccs2)s1)[C@H]1CCC[C@@H]1NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: UEWLORGTXJRWRQ-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.68, ALogP 7.74, HBA 4, HBD 2, PSA 41.13, QED 0.24
Compound (SMILES): COc1c(-c2ccc3c(c2)C[C@H](N(C)C)CO3)ccc2ccccc12
InChIKey: MVIHSJGOHZXKPF-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity for rat serotonin 5-HT7 receptor expressed in Sf9 cells using [3H]5-HT radioligand
Measurement: Ki = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 333.43, ALogP 4.38, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): CN(C)[C@@H]1COc2ccc(-c3c(O)cccc3O)cc2C1
InChIKey: UVFUGWAVPZMLFX-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity for rat serotonin 5-HT7 receptor expressed in Sf9 cells using [3H]5-HT radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 285.34, ALogP 2.63, HBA 4, HBD 2, PSA 52.93, QED 0.89
Compound (SMILES): CN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: KHYNGGVKOMNOKG-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 589.64, ALogP 4.59, HBA 5, HBD 2, PSA 118.8, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H](C)CC1CCCCC1)C(=O)c1nccs1
InChIKey: WOTVKZCBNXQQSO-HOCLYGCPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 366.53, ALogP 4.97, HBA 5, HBD 1, PSA 68.29, QED 0.63
Compound (SMILES): NS(=O)(=O)OCc1ccc(COS(N)(=O)=O)cc1
InChIKey: YOXOVPXRAUISQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against cytosolic human carbonic anhydrase I
Measurement: Ki > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 296.33, ALogP -0.87, HBA 6, HBD 2, PSA 138.78, QED 0.7