lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: ZGISSIGZMRAJDI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 342.36, ALogP 1.96, HBA 9, HBD 3, PSA 130.43, QED 0.64
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(OC)cc3)N2C1=O
InChIKey: XWBJKKIHTRCECR-IRLDBZIGSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of bovine aorta PDE3 (phosphodiesterase 3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 4.25, HBA 3, HBD 1, PSA 65.64, QED 0.65
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: ICMSWQUELAGTTR-FHWLQOOXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate Coagulation factor X
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 510.64, ALogP -0.02, HBA 7, HBD 4, PSA 186.28, QED 0.07
Compound (SMILES): CC(=O)N(O)CCCCCCCC(=O)Nc1ccccc1
InChIKey: ILFMFUQWXVIZQE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Histone deacetylase 8 (HDAC8) of HeLa nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.38, ALogP 3.2, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): O=CN(O)CCCCCCCC(=O)Nc1ccccc1
InChIKey: HZEFDTBJXHGSJM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Histone deacetylase 8 (HDAC8) of HeLa nuclear extracts
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.35, ALogP 2.81, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): O=CN(O)CCCCCNC(=O)c1ccc2ccccc2c1
InChIKey: XJJOWJIZRQKXPU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of Histone deacetylase 6 (HDAC6) of HeLa nuclear extracts
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 300.36, ALogP 2.59, HBA 3, HBD 2, PSA 69.64, QED 0.34
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: RAWKSIKXMYXSHO-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S (cat S) expressed in baculovirus
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 397.48, ALogP 3.19, HBA 3, HBD 2, PSA 81.99, QED 0.57
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: YJIVRSMVMSDVHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor phosphorylation in BaF3 mouse lymphoid cells.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.44, ALogP 1.48, HBA 7, HBD 5, PSA 114.29, QED 0.46
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: SZYIRUNDFQOSET-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S (cat S) expressed in baculovirus
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 321.38, ALogP 1.6, HBA 3, HBD 2, PSA 81.99, QED 0.76
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1
InChIKey: QJKMIJNRNRLQSS-WEVVVXLNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl phosphate after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: NLBSRGTVALONBM-JSOSNVBQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L (cat L) expressed in baculovirus
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 575.67, ALogP 4.78, HBA 5, HBD 3, PSA 128.52, QED 0.21
Compound (SMILES): N=C(N)N1CCC[C@@H](C[C@@H](C=O)NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1
InChIKey: DATYERRDSFNBDN-UFYCRDLUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate Coagulation factor X
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 506.63, ALogP -0.22, HBA 6, HBD 4, PSA 165.76, QED 0.19
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](C=O)NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1
InChIKey: JTGAZLYCGWWGII-AKQSQHNNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate Coagulation factor X
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 520.66, ALogP 0.17, HBA 6, HBD 4, PSA 165.76, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCN(CC(=O)N[C@H]2CCCC(C(=N)N)C2O)C1=O
InChIKey: JQIGGADUNOGQQW-FMPXUHTOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of serine protease Trypsin.
Measurement: IC50 = 16750 nM (pChEMBL 4.78000020980835)
Descriptors: MW 411.5, ALogP 0.08, HBA 6, HBD 5, PSA 157.84, QED 0.32
Compound (SMILES): CCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: DWGAKCJFXFNMID-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 349.47, ALogP 6.2, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CCCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: FPIHUZAABXEZHI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 363.5, ALogP 6.59, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CC(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: LUJGLEQFDNFEOE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 363.5, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: KXKMUXRHSOBPJF-VIHIWDAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro for inhibition of Coagulation factor X
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.58, ALogP -0.32, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): CCCCS(=O)(=O)N[C@H]1CCCN(CC(=O)N[C@H]2CCCC(C(=N)N)C2O)C1=O
InChIKey: HCCOVNMWPQQJTR-WJEHIRDRSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: compound was tested in vitro for inhibition of serine protease Trypsin.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.56, ALogP -0.72, HBA 6, HBD 5, PSA 165.68, QED 0.24
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)CCc3ccccc3)C2=O)C1O
InChIKey: KSPYJLUHOLRXAV-NRGCRIOASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of serine protease Trypsin.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.6, ALogP -0.28, HBA 6, HBD 5, PSA 165.68, QED 0.24
Compound (SMILES): COc1ccc(OC)c(N(C)c2ccc3nc(N)nc(N)c3n2)c1
InChIKey: IAJBBAZZECRIII-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 326.36, ALogP 1.97, HBA 8, HBD 2, PSA 112.41, QED 0.75
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: JXHRRVFVLWWLCI-NRGCRIOASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro for inhibition of Coagulation factor X
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 479.6, ALogP 0.07, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: ZRFBRXIIMGWDFH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 453.46, ALogP 1.6, HBA 8, HBD 5, PSA 178.97, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O
InChIKey: DNTXCPMOMVOUSI-DTXPUJKBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity evaluated at melanocortin 5 receptor (MC5R) of mouse HEK293 cells
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 699.82, ALogP -0.24, HBA 7, HBD 8, PSA 259.57, QED 0.04
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1CO2)C(C)=CC(C)(C)N3
InChIKey: VBUUALSHELCWMH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 307.39, ALogP 4.86, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIKey: QAJDBICYDICFCM-GVHKZQBISA-K
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Apparent telomerase inhibition by G-quadruplex mechanism
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 678.84, ALogP 6.62, HBA 2, HBD 2, PSA 72.88, QED 0.21
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCC(C(=N)N)C1O
InChIKey: FBHFAKDPYSBTTM-XPKGASNUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of serine protease Trypsin.
Measurement: IC50 = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 509.65, ALogP 0.82, HBA 7, HBD 5, PSA 174.91, QED 0.15
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC1CCCN(C(=N)N)C1
InChIKey: HLEXEFPWIXSUIV-WDHNVLQZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate Coagulation factor X
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 550.7, ALogP 0.92, HBA 7, HBD 4, PSA 174.99, QED 0.11
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CCN(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: VCKAFJQJFFMCQM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 378.52, ALogP 5.35, HBA 4, HBD 1, PSA 33.73, QED 0.78
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)c3cccc4ccccc34)C2=O)[C@@H]1O
InChIKey: SWQSIILIBYINLN-PSJRLOAUSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: compound was tested in vitro for inhibition of serine protease Trypsin.
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 501.61, ALogP 0.69, HBA 6, HBD 5, PSA 165.68, QED 0.28
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: KXKMUXRHSOBPJF-DHADLLTHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of serine protease Trypsin.
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 465.58, ALogP -0.32, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): N=C(N)C1CCCC(NC(=O)CN2CC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: BESVJPPKTOOXIB-HVEGKCCWSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: compound was tested in vitro for inhibition of serine protease Trypsin.
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 451.55, ALogP -0.71, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): COc1ccc(Nc2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: SNFMILKBOCJOJV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 312.33, ALogP 1.95, HBA 8, HBD 3, PSA 121.2, QED 0.67
Compound (SMILES): COc1ccc(N(C)c2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: NEYWXHQYBGGVGI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 326.36, ALogP 1.97, HBA 8, HBD 2, PSA 112.41, QED 0.75
Compound (SMILES): COc1cc(CNc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: PSSLUZRUBJMOPG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)CCO
InChIKey: DZOXWGMUPHVUCW-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the Cannabinoid receptor 1 in the presence of PMSF (experiment 2)
Measurement: Ki = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.57, ALogP 5.58, HBA 2, HBD 1, PSA 40.54, QED 0.29
Compound (SMILES): COc1ccccc1Nc1ccc2nc(N)nc(N)c2n1
InChIKey: NYQPOZAOUVSDPK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 282.31, ALogP 1.94, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3ccccc3)oc(=O)c12
InChIKey: NGUKYYAQEMGNEX-BCPZQOPPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against varicella zoster virus (VZV) protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.41, ALogP 3.17, HBA 6, HBD 1, PSA 89.27, QED 0.55
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3cccc([N+](=O)[O-])c3)oc(=O)c12
InChIKey: OPJWYTYZNZHBFS-MLRMMBSGSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against varicella zoster virus (VZV) protease
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 413.41, ALogP 3.08, HBA 8, HBD 1, PSA 132.41, QED 0.28
Compound (SMILES): COc1cc(CCCNc2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: LOARZBOONBWPPR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate reductase of Toxoplasma gondii
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.9, ALogP 3.52, HBA 8, HBD 3, PSA 117.54, QED 0.48
Compound (SMILES): COc1cc(CCNc2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: XOXPFVFHSLDXFI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate reductase of Toxoplasma gondii
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 403.87, ALogP 3.13, HBA 8, HBD 3, PSA 117.54, QED 0.55
Compound (SMILES): COc1ccc(Sc2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: CWOCTKXQFPYUJK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 329.39, ALogP 2.36, HBA 8, HBD 2, PSA 109.17, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: ZEWBCNIXCRTRSS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.36, ALogP 1.03, HBA 8, HBD 2, PSA 134.08, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: QQMFNDVDKBSOEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor phosphorylation in BaF3 mouse lymphoid cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.4, ALogP 3.64, HBA 4, HBD 4, PSA 81.59, QED 0.51
Compound (SMILES): O=C(NC1CCc2ccccc2C1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: SYCMXLYZSYMXJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor phosphorylation in BaF3 mouse lymphoid cells.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.47, ALogP 3.7, HBA 5, HBD 5, PSA 101.82, QED 0.42
Compound (SMILES): COc1ccc(OC)c(CCNc2ccc3nc(N)nc(N)c3c2Cl)c1
InChIKey: UMTWVLZTKDNCTE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate reductase of Toxoplasma gondii
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 373.84, ALogP 3.12, HBA 7, HBD 3, PSA 108.31, QED 0.61
Compound (SMILES): O=CN(O)CCCCCC(=O)Nc1ccccc1
InChIKey: NCBSVBAZJGJDCJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Histone deacetylase 8 (HDAC8) of HeLa nuclear extracts
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 250.3, ALogP 2.03, HBA 3, HBD 2, PSA 69.64, QED 0.32
Compound (SMILES): CC(C(=O)N[C@H]1CCCC(C(=N)N)C1O)N1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
InChIKey: BIOWNVOXFGFXII-KUVDFHCCSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: compound was tested in vitro for inhibition of serine protease Trypsin.
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 479.6, ALogP 0.07, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): COc1ccccc1S(=O)(=O)c1ccc2nc(N)nc(N)c2n1
InChIKey: AXHQKFFYWOTQEK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 331.36, ALogP 1.03, HBA 8, HBD 2, PSA 134.08, QED 0.73
Compound (SMILES): O=CN(O)CCCCCC(C(=O)Nc1ccc2ncccc2c1)C(=O)Nc1ccc2ncccc2c1
InChIKey: FBMZZKJWNJGIID-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of Histone deacetylase 6 (HDAC6) of HeLa nuclear extracts
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 485.54, ALogP 4.38, HBA 6, HBD 3, PSA 124.52, QED 0.1
Compound (SMILES): COc1cc(CNc2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: VYLYXKMAGOPZRD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate reductase of Toxoplasma gondii
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.84, ALogP 3.09, HBA 8, HBD 3, PSA 117.54, QED 0.59
Compound (SMILES): COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1
InChIKey: ZQYDKYDSKVGDJP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate reductase of Toxoplasma gondii
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 359.82, ALogP 3.08, HBA 7, HBD 3, PSA 108.31, QED 0.64
Compound (SMILES): CC(=O)N(O)CCCCCC(=O)Nc1ccccc1
InChIKey: MQVQXHJIMHPFGC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Histone deacetylase 8 (HDAC8) of HeLa nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.32, ALogP 2.42, HBA 3, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): CCCCCCCCCCCCNC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: VOQXHHVHUXNTPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor phosphorylation in BaF3 mouse lymphoid cells.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 442.6, ALogP 6.07, HBA 5, HBD 5, PSA 101.82, QED 0.17
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)NC3CCCCC3)C2=O)C1O
InChIKey: IMDBNXVGVFXYFG-LPMVOBIJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of serine protease Trypsin.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 472.61, ALogP -0.68, HBA 6, HBD 6, PSA 177.71, QED 0.2
Compound (SMILES): O=CN(O)CCCCCC(C(=O)Nc1cnc2ccccc2c1)C(=O)Nc1cnc2ccccc2c1
InChIKey: LVVLIGYGORJCSS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of Histone deacetylase 6 (HDAC6) of HeLa nuclear extracts
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 485.54, ALogP 4.38, HBA 6, HBD 3, PSA 124.52, QED 0.1
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCC(C(=N)N)C2O)C1=O
InChIKey: OGPZZSRTWGPAJE-JMDAGXMHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro for inhibition of Coagulation factor X
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 537.64, ALogP -0.14, HBA 8, HBD 5, PSA 191.98, QED 0.16
Compound (SMILES): COc1ccc(OC)c(CCCNc2ccc3nc(N)nc(N)c3c2Cl)c1
InChIKey: BHQLCMTYNAYTKD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate reductase of Toxoplasma gondii
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.87, ALogP 3.51, HBA 7, HBD 3, PSA 108.31, QED 0.53
Compound (SMILES): COC(=O)N(O)CCCCCCC(=O)Nc1ccccc1
InChIKey: WDOXVLBJRUDHQY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Histone deacetylase 8 (HDAC8) of HeLa nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 3.03, HBA 4, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): O=C(NCCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: NWPOOMNWBCXQHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor phosphorylation in BaF3 mouse lymphoid cells.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.46, ALogP 3.78, HBA 5, HBD 5, PSA 101.82, QED 0.3
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)F)c(Cl)c1Cl
InChIKey: WKHGQOIUXCXZFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 452.24, ALogP 0.55, HBA 6, HBD 3, PSA 166.49, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIKey: WEYCCIGSMAIAHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 557.5, ALogP 2.63, HBA 6, HBD 3, PSA 152.5, QED 0.23
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: WUKDUCCXRVBEIK-ZVHZXABRSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 579.53, ALogP 0.91, HBA 9, HBD 2, PSA 170.65, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)C(F)(F)F)n2)cc1
InChIKey: RCROFBCWZBXRHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 397.36, ALogP 1.13, HBA 7, HBD 3, PSA 144.14, QED 0.69
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)s1
InChIKey: QKRCKJHTQMYVMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.45, ALogP 0.25, HBA 9, HBD 3, PSA 178.28, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
InChIKey: PTYYNQHOHSWREY-ROUUACIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate Coagulation factor X
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 480.59, ALogP -0.57, HBA 6, HBD 5, PSA 174.55, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)CN1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
InChIKey: WZYFZDIYCCGIQM-IRXDYDNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate Coagulation factor X
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 466.56, ALogP -0.96, HBA 6, HBD 5, PSA 174.55, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)C(F)(F)F)cc1
InChIKey: ULCNVVRKYDOLCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.33, ALogP 0.32, HBA 4, HBD 2, PSA 106.33, QED 0.81
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)s1
InChIKey: XMOVBRJIOBDWGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 481.41, ALogP 0.19, HBA 8, HBD 3, PSA 161.21, QED 0.22
Compound (SMILES): Cn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: FVMJBLJQHQYJPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 424.35, ALogP 0.11, HBA 7, HBD 1, PSA 124.48, QED 0.43
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIKey: XAKMSPVIRTZZPT-CAOOACKPSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 481.48, ALogP -0.32, HBA 9, HBD 2, PSA 170.65, QED 0.59
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNS(=O)(=O)C(F)(F)F)s1
InChIKey: DKDNNTGJSLIDOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.36, ALogP -1.05, HBA 8, HBD 3, PSA 161.21, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IANWDUVTOGACQH-IHDAWQKLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards opioid receptor delta 1 expressed in CHO cells was determined by using [3H]DPDPE as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1414.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GBEPGDRWIFOIFS-ZALYVOCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards opioid receptor delta 1 expressed in CHO cells was determined by using [3H]DPDPE as radioligand
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1406.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KPBCWPPVLXNUSE-FEWQMYMRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards opioid receptor delta 1 expressed in CHO cells was determined by using [3H]DPDPE as radioligand
Measurement: Ki = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1615.96
Compound (SMILES): COCc1cc(=O)oc2cc3occ(C)c3cc12
InChIKey: KHEQLEGKKZNNTL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Blockade of peak Kv1.3 potassium currents
Measurement: Kd = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 244.25, ALogP 2.99, HBA 4, HBD 0, PSA 52.58, QED 0.65
Compound (SMILES): COc1ccccc1Sc1ccc2nc(N)nc(N)c2n1
InChIKey: VANVLJHNCAROHB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 299.36, ALogP 2.35, HBA 7, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(I)c1
InChIKey: MSEIQUGBFWRALP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 528.22, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.28
Compound (SMILES): Cn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)C(F)(F)F
InChIKey: TUDRWVDXIQKGIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 326.3, ALogP -1.12, HBA 7, HBD 1, PSA 124.48, QED 0.74
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)C(F)(F)F)s1
InChIKey: JHGJJWFACYMJQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 312.28, ALogP -0.55, HBA 7, HBD 2, PSA 132.11, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: SXRDAZRGQNDIGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 669.33, ALogP 5.15, HBA 5, HBD 1, PSA 103.53, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: CMMCECAKOTWPQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 618.26, ALogP 5.28, HBA 3, HBD 2, PSA 89.26, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1
InChIKey: POCJXXHQXGILLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 636.25, ALogP 5.42, HBA 3, HBD 2, PSA 89.26, QED 0.36
Compound (SMILES): N=C(N)N1CCC[C@H](C[C@@H](C=O)NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1
InChIKey: DATYERRDSFNBDN-AABGKKOBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate Coagulation factor X
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 506.63, ALogP -0.22, HBA 6, HBD 4, PSA 165.76, QED 0.19
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCC(C(=N)N)C1O
InChIKey: GIJSEQPSPRTDPP-OLOUCDKRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of serine protease Trypsin.
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 415.54, ALogP 0.39, HBA 5, HBD 5, PSA 131.54, QED 0.32
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O)c1ccccc1
InChIKey: JEXADSKXZBGTNK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 467.57, ALogP 4.84, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)C1O
InChIKey: CZYFQAJCCZGMEU-VIHIWDAPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of serine protease Trypsin.
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 465.58, ALogP -0.07, HBA 6, HBD 5, PSA 165.68, QED 0.28
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3ccc(Cl)cc3)oc(=O)c12
InChIKey: KAVMVYOXTABMCL-AEZGRPFRSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against varicella zoster virus (VZV) protease
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 402.86, ALogP 3.83, HBA 6, HBD 1, PSA 89.27, QED 0.52
Compound (SMILES): CN(c1ccccc1)c1ccc2nc(N)nc(N)c2n1
InChIKey: DCDJNQRXMBHXRY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 266.31, ALogP 1.96, HBA 6, HBD 2, PSA 93.95, QED 0.74
Compound (SMILES): O=C(NCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: LKRBPDRFLUMHAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor phosphorylation in BaF3 mouse lymphoid cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 3.39, HBA 5, HBD 5, PSA 101.82, QED 0.41
Compound (SMILES): O=C(NCCc1ccc(Br)cc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: KEQCCVPONRCORT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor phosphorylation in BaF3 mouse lymphoid cells.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 457.32, ALogP 4.15, HBA 5, HBD 5, PSA 101.82, QED 0.34
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: KQUODGYCTPWEAV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor phosphorylation in BaF3 mouse lymphoid cells.
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 412.87, ALogP 4.04, HBA 5, HBD 5, PSA 101.82, QED 0.38
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3cccc(C#N)c3)oc(=O)c12
InChIKey: AVOPNJYFZROGTB-SYTKJHMZSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against varicella zoster virus (VZV) protease
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 393.42, ALogP 3.05, HBA 7, HBD 1, PSA 113.06, QED 0.53
Compound (SMILES): COc1cccc(C(=O)/C=C/C(=O)N[C@@H](C)c2nc3scc(C)c3c(=O)o2)c1
InChIKey: OOULXVFUPPJNIJ-GUOLPTJISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against varicella zoster virus (VZV) protease
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 398.44, ALogP 3.18, HBA 7, HBD 1, PSA 98.5, QED 0.51
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(COc2ccccc2CC(=O)O)n3Cc2cccc(Cl)c2)S1
InChIKey: OQQODMMUYMQRLN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 661.22, ALogP 9.23, HBA 6, HBD 1, PSA 73.58, QED 0.15
Compound (SMILES): Nc1nc(O)c2cc(CN(C=O)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: QHUBQNFYSLRYQG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.44, ALogP 1.13, HBA 8, HBD 5, PSA 196.04, QED 0.27
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)Nc3ccccc3)oc(=O)c12
InChIKey: GJLOXKABHIEUJR-BCPZQOPPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against varicella zoster virus (VZV) protease
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.43, ALogP 2.93, HBA 6, HBD 2, PSA 101.3, QED 0.66
Compound (SMILES): CN(c1ccc2nc(N)nc(N)c2n1)c1cccc2ccccc12
InChIKey: UFXLKGQUBCWMBK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 316.37, ALogP 3.11, HBA 6, HBD 2, PSA 93.95, QED 0.59
Compound (SMILES): Nc1nc(N)c2nc(Nc3ccc(Cl)cc3)ccc2n1
InChIKey: HJRUOZFNPQVNSF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 286.73, ALogP 2.59, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): CCOc1ccc(C(=O)/C=C/C(=O)N[C@@H](C)c2nc3scc(C)c3c(=O)o2)cc1
InChIKey: JMMASICKARBGBA-LXKVQUBZSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against varicella zoster virus (VZV) protease
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.47, ALogP 3.57, HBA 7, HBD 1, PSA 98.5, QED 0.47
Compound (SMILES): COc1ccc(OC)c(Nc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: ZLLWSTDBZRDUAZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 312.33, ALogP 1.95, HBA 8, HBD 3, PSA 121.2, QED 0.67
Compound (SMILES): COc1ccc(Sc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: JDLGSXBQAWNEAS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 299.36, ALogP 2.35, HBA 7, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc(O)cc1
InChIKey: YSOGPKZWDUJRGP-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.61, ALogP 7.15, HBA 2, HBD 2, PSA 49.33, QED 0.22
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3ccccc3[N+](=O)[O-])oc(=O)c12
InChIKey: UDCRCFYLKFOLEO-AEZGRPFRSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against varicella zoster virus (VZV) protease
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 413.41, ALogP 3.08, HBA 8, HBD 1, PSA 132.41, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2)cc1
InChIKey: OHMFSOBANZGQOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 547.38, ALogP 3.04, HBA 7, HBD 3, PSA 144.14, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1Cl
InChIKey: YXKWZNPGDUOFQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 802.29, ALogP 5, HBA 6, HBD 3, PSA 166.49, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: BMMHZWGVPJWRIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 646.32, ALogP 5, HBA 3, HBD 2, PSA 89.26, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: OLBKOZFZLNMNAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 633.28, ALogP 4.79, HBA 4, HBD 3, PSA 101.29, QED 0.26
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)s1
InChIKey: OHRYCEHSEHQRKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 617.48, ALogP 2.15, HBA 9, HBD 3, PSA 178.28, QED 0.36
Compound (SMILES): Cn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: PGOBNHISRNCKSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 476.32, ALogP 0.79, HBA 7, HBD 1, PSA 124.48, QED 0.63
Compound (SMILES): Nc1nc(N)c2nc(Nc3ccc4ccccc4c3)ccc2n1
InChIKey: LAFXRCGOBLGDFM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.34, ALogP 3.09, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: WSTRMUBDMCVGEG-DNSYQMBRSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 795.48, ALogP 4.37, HBA 8, HBD 2, PSA 153.58, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: FGDACTBUXYCUEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 633.28, ALogP 5.39, HBA 4, HBD 1, PSA 86.46, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: ARIFRHZMMVDEFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.27, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: CQYSRGVNKBZNHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 366.27, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.5
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1
InChIKey: BMZKCTYVBYFWRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 533.38, ALogP 0.86, HBA 8, HBD 3, PSA 161.21, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Cl
InChIKey: JIXMXDUPPHPDOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 567.82, ALogP 1.8, HBA 6, HBD 3, PSA 166.49, QED 0.42
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)CCC(=O)c3ccccc3)oc(=O)c12
InChIKey: XNHMSWHESLNUDD-LBPRGKRZSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against varicella zoster virus (VZV) protease
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 370.43, ALogP 3.4, HBA 6, HBD 1, PSA 89.27, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: MTZMWJBQGHZLAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 647.3, ALogP 5.43, HBA 4, HBD 1, PSA 86.46, QED 0.26