lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKA alpha1/beta2/gamma1(unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3Oc3ccccc3)C(N)=C2C#N)CO1
InChIKey: IWEBJTWZEKWOIE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 15812.48 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.43, ALogP 4.08, HBA 6, HBD 1, PSA 83.87, QED 0.88
Compound (SMILES): CC1(C)C=C2C(=NN(c3cccc(Oc4ccccc4)c3)C(N)=C2C#N)CO1
InChIKey: RWRZEGCJGMTLRU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 3899.42 nM (pChEMBL 5.409999847412109)
Descriptors: MW 372.43, ALogP 4.08, HBA 6, HBD 1, PSA 83.87, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)cc1
InChIKey: DUYSNOAWFUWUEH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 6095.37 nM (pChEMBL 5.210000038146973)
Descriptors: MW 337.38, ALogP 2.25, HBA 6, HBD 2, PSA 103.74, QED 0.86
Compound (SMILES): CC(=O)Nc1cccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)c1
InChIKey: HURKZYFXAPIDQF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2301.44 nM (pChEMBL 5.639999866485596)
Descriptors: MW 337.38, ALogP 2.25, HBA 6, HBD 2, PSA 103.74, QED 0.86
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3[N+](=O)[O-])C(N)=C2C#N)CO1
InChIKey: RYEXBFMKVPYTIZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 17498.47 nM (pChEMBL 4.760000228881836)
Descriptors: MW 325.33, ALogP 2.2, HBA 7, HBD 1, PSA 117.78, QED 0.66
Compound (SMILES): CCc1ccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)cc1
InChIKey: YVZYEHAGOXOINH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2798.98 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.39, ALogP 2.85, HBA 5, HBD 1, PSA 74.64, QED 0.91
Compound (SMILES): CCc1ccccc1N1N=C2COC(C)(C)C=C2C(C#N)=C1N
InChIKey: BIDXOYJJLKHRET-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 1599.56 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.39, ALogP 2.85, HBA 5, HBD 1, PSA 74.64, QED 0.91
Compound (SMILES): CCc1cccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)c1
InChIKey: KRLLUGBEFHLYLF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 8203.52 nM (pChEMBL 5.090000152587891)
Descriptors: MW 308.39, ALogP 2.85, HBA 5, HBD 1, PSA 74.64, QED 0.91
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccc(CO)cc3)C(N)=C2C#N)CO1
InChIKey: VRVQBXWOOVUWGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 310.36, ALogP 1.78, HBA 6, HBD 2, PSA 94.87, QED 0.87
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3CO)C(N)=C2C#N)CO1
InChIKey: AVPNRUUXMILACL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 11091.75 nM (pChEMBL 4.960000038146973)
Descriptors: MW 310.36, ALogP 1.78, HBA 6, HBD 2, PSA 94.87, QED 0.87
Compound (SMILES): CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIKey: VFOKSTCIRGDTBR-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells by reporter based assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.52, ALogP 2.79, HBA 7, HBD 2, PSA 96.61, QED 0.65
Compound (SMILES): O=Cc1cc(Cc2ccccc2Cl)cc([N+](=O)[O-])c1O
InChIKey: WWNPAYUIEZTOAI-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A/Perto Rico/8/34 (PR8) (H1N1) PA N-terminal domain (1 to 197) endonuclease activity expressed in Escherichia coli Rosetta (DE3) using (6-FAM)-AAT CGC AGG CAG CAC TC-(BHQ-1) as substrate measured every 50 secs for 30 mins by FRET assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 291.69, ALogP 3.36, HBA 4, HBD 1, PSA 80.44, QED 0.53
Compound (SMILES): O=C(/C=C/c1cccnc1Cl)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: MCPVFNLYVRRHKL-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR kinase cytoplasmic domain (unknown origin) expressed in baculovirus expression vector-infected insect sf9 cells assessed as level of autophosphorylation after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 436.3, ALogP 5.73, HBA 5, HBD 2, PSA 79.8, QED 0.31
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(NCc4cccs4)cc23)c1
InChIKey: DLJNCPISJNSXMU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR kinase cytoplasmic domain (unknown origin) expressed in baculovirus expression vector-infected insect sf9 cells assessed as level of autophosphorylation after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.88, ALogP 5.7, HBA 5, HBD 2, PSA 49.84, QED 0.48
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(NCc4ccc(Br)s4)cc23)c1
InChIKey: XXDWXAUQFIQZEU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR kinase cytoplasmic domain (unknown origin) expressed in baculovirus expression vector-infected insect sf9 cells assessed as level of autophosphorylation after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 445.77, ALogP 6.46, HBA 5, HBD 2, PSA 49.84, QED 0.37
Compound (SMILES): CSCCCNc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: RAAGRRXTDVCVCJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR kinase cytoplasmic domain (unknown origin) expressed in baculovirus expression vector-infected insect sf9 cells assessed as level of autophosphorylation after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 358.9, ALogP 5.19, HBA 5, HBD 2, PSA 49.84, QED 0.57
Compound (SMILES): O=C(/C=C/c1cccnc1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: MSJSVXPZBQQCHM-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR kinase cytoplasmic domain (unknown origin) expressed in baculovirus expression vector-infected insect sf9 cells assessed as level of autophosphorylation after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 401.86, ALogP 5.07, HBA 5, HBD 2, PSA 79.8, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(Br)s1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: XJNNJTOVVIQAMW-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR kinase cytoplasmic domain (unknown origin) expressed in baculovirus expression vector-infected insect sf9 cells assessed as level of autophosphorylation after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 485.79, ALogP 6.5, HBA 5, HBD 2, PSA 66.91, QED 0.32
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(NCc4cccc(Br)n4)cc23)c1
InChIKey: XHUZJXRMBAZZTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR kinase cytoplasmic domain (unknown origin) expressed in baculovirus expression vector-infected insect sf9 cells assessed as level of autophosphorylation after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 440.73, ALogP 5.8, HBA 5, HBD 2, PSA 62.73, QED 0.38
Compound (SMILES): CC(C)CCCCCCCCC(=O)N(O)CCC(=O)O
InChIKey: GKYNMRDLPZEFFB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of human recombinant KDM6A after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.4, ALogP 3.46, HBA 3, HBD 2, PSA 77.84, QED 0.33
Compound (SMILES): COC(=O)CCN(O)C(=O)CCCCCCCCC(C)C
InChIKey: RIZSDSAXFUJCIG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of human recombinant KDM6A after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.43, ALogP 3.54, HBA 4, HBD 1, PSA 66.84, QED 0.26
Compound (SMILES): CCCCCCCCCC(=O)N(O)CCC(=O)O
InChIKey: BVKPKFOSMPFIBN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of human recombinant KDM6A after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.35, ALogP 2.82, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCC1CC1
InChIKey: NEHSERYKENINRH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZMT4
Assay: Inhibition of KDM7A (unknown origin) using K27me2 peptide as substrate by MALDI assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 285.38, ALogP 3.21, HBA 3, HBD 2, PSA 77.84, QED 0.33
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCC1CCCC1
InChIKey: NCMJMURXNRVNIN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of human recombinant KDM6A after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.44, ALogP 3.99, HBA 3, HBD 2, PSA 77.84, QED 0.32
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCC1CCCCC1
InChIKey: JFPFFLJDNQHWMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of human recombinant KDM6A after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.47, ALogP 4.38, HBA 3, HBD 2, PSA 77.84, QED 0.32
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCC1CCCCCC1
InChIKey: VVZLHQFURHPPLX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of human recombinant KDM6A after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.49, ALogP 4.77, HBA 3, HBD 2, PSA 77.84, QED 0.23
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCc1ccccc1
InChIKey: OSZACJJEDFRFON-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of human recombinant KDM6A after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.65, HBA 3, HBD 2, PSA 77.84, QED 0.35
Compound (SMILES): CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)OC)cc3[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: ISAPITZZJOARIS-LIKNOFGHSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1336.73
Compound (SMILES): CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccccc3s2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: USRDCNPMGKNPFH-XPCFRERPSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1295.74
Compound (SMILES): CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccccc3c(=O)[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: PVFNAUARQBWFIY-ITXRUSRKSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate
Measurement: Ki = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1306.7
Compound (SMILES): CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CC2=Nc3ccccc3CN2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: VVCZULZDLJUPOE-PQOZBYRCSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate
Measurement: Ki = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1292.72
Compound (SMILES): CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccccc3[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: NCDHMQVVFMQIMC-SFMLWONOSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1278.69
Compound (SMILES): CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)O)cc3[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: JYEAZWRDYOTZIN-SFIJKNBRSA-N
Target: Peptidyl-prolyl cis-trans isomerase C (SINGLE PROTEIN), Homo sapiens
UniProt: P45877
Assay: Inhibition of CypC PPIase activity (unknown origin)
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1322.7
Compound (SMILES): CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C)cc3[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: VFLCDGBDUSWULV-HMLYQGBESA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1292.72
Compound (SMILES): CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(C)C)cc3[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: LOFQMGFVJJYSEI-QYRRACJSSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1320.77
Compound (SMILES): NS(=O)(=O)c1cccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)c1
InChIKey: XHSSGAPPAGRSDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane bound carbonic anhydrase 12 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 617.89, ALogP 4.18, HBA 4, HBD 1, PSA 97.54, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccccc1N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIKey: ITKFLEAAWFVYJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane bound carbonic anhydrase 12 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 617.89, ALogP 4.18, HBA 4, HBD 1, PSA 97.54, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)c(F)c1
InChIKey: FZMJYGNGNKULCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane bound carbonic anhydrase 12 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 635.88, ALogP 4.32, HBA 4, HBD 1, PSA 97.54, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)c(Cl)c1
InChIKey: PIPMMPYCGNCKMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane bound carbonic anhydrase 12 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 652.34, ALogP 4.84, HBA 4, HBD 1, PSA 97.54, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)c(Br)c1
InChIKey: NVKILHRCYSYDIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane bound carbonic anhydrase 12 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 696.79, ALogP 4.95, HBA 4, HBD 1, PSA 97.54, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIKey: WDPLKAKJYRNGBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane bound carbonic anhydrase 12 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 617.89, ALogP 4.18, HBA 4, HBD 1, PSA 97.54, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIKey: UHHLCGUYFUJHSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane bound carbonic anhydrase 12 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 631.92, ALogP 4.18, HBA 4, HBD 1, PSA 97.54, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIKey: BZYJAFXEUBCXBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane bound carbonic anhydrase 12 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 645.95, ALogP 4.22, HBA 4, HBD 1, PSA 97.54, QED 0.31
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: TWOGVSMCVZUIJI-FRALDWEZSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 515.57, ALogP 1.95, HBA 10, HBD 4, PSA 138.72, QED 0.37
Compound (SMILES): COc1cc(F)c2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: OCZXFLPYVJPVBO-KDBXJUNGSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 514.58, ALogP 2.55, HBA 9, HBD 4, PSA 125.83, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: HPAZHEGIKZGDCM-VGRWIXQOSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.59, ALogP 2.41, HBA 9, HBD 4, PSA 125.83, QED 0.39
Compound (SMILES): COc1cnc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: NBVFLYCKGZUYNY-NYIVEISTSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.58, ALogP 1.81, HBA 10, HBD 4, PSA 138.72, QED 0.38
Compound (SMILES): COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: VQIOYVHLFZXJKX-LHGREFERSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.5, ALogP 1.68, HBA 10, HBD 3, PSA 128.08, QED 0.45
Compound (SMILES): COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCS5)CO3)c2n1
InChIKey: DGQXHLCSQRKIHE-LHGREFERSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 502.57, ALogP 2.39, HBA 10, HBD 3, PSA 118.85, QED 0.44
Compound (SMILES): COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIKey: STJYMKNNSABJJZ-SQRPBOIWSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 503.56, ALogP 1.78, HBA 11, HBD 3, PSA 131.74, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: ZFHGPRXWTHXFEG-LHGREFERSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.5, ALogP 1.68, HBA 10, HBD 3, PSA 128.08, QED 0.45
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCS5)CO3)c2n1
InChIKey: DRXUTILJOGAOMV-LHGREFERSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 502.57, ALogP 2.39, HBA 10, HBD 3, PSA 118.85, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIKey: VRARNXIVPHOALP-SQRPBOIWSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 503.56, ALogP 1.78, HBA 11, HBD 3, PSA 131.74, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCO5)CO3)c2n1
InChIKey: WTWWYEPNQHNZPG-SQRPBOIWSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 487.49, ALogP 1.07, HBA 11, HBD 3, PSA 140.97, QED 0.44
Compound (SMILES): COc1ccc2nccc(C(O)C[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: RXUHYHMLLDSVIR-MNQXGVLQSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 452.51, ALogP 2.57, HBA 9, HBD 2, PSA 107.85, QED 0.56
Compound (SMILES): COc1ccc2nccc(/C=C/[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: STVLAIOEZXTGBZ-KBINPUMDSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.56, ALogP 3.43, HBA 8, HBD 2, PSA 98.26, QED 0.57
Compound (SMILES): COc1ccc2nccc(/C=C/[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: ROYGGNJCSVBHRS-ULIAPGIUSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 434.5, ALogP 3.16, HBA 8, HBD 1, PSA 87.62, QED 0.63
Compound (SMILES): COc1ccc2nccc(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: ZIEKVRDXDUZMKV-QZTJIDSGSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.58, ALogP 3.35, HBA 8, HBD 2, PSA 98.26, QED 0.55
Compound (SMILES): COc1ccc2nccc(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: PSWGGCHTEAIXLM-IEBWSBKVSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 436.51, ALogP 3.07, HBA 8, HBD 1, PSA 87.62, QED 0.6
Compound (SMILES): COc1ccc2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: GUEBWQFTJDQZMH-NYIVEISTSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.58, ALogP 1.81, HBA 10, HBD 4, PSA 138.72, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: FHTDGAZUCMURNX-USQCNKNISA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.51, ALogP 1.54, HBA 10, HBD 3, PSA 128.08, QED 0.47
Compound (SMILES): COc1ccc2nccc([C@@H](O)[C@H](O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: GUEBWQFTJDQZMH-VITDHJIUSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 497.58, ALogP 1.81, HBA 10, HBD 4, PSA 138.72, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@H](O)[C@@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: GUEBWQFTJDQZMH-DPVYHKBMSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 497.58, ALogP 1.81, HBA 10, HBD 4, PSA 138.72, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@H](O)[C@@H](O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: GUEBWQFTJDQZMH-WCQWESQNSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.58, ALogP 1.81, HBA 10, HBD 4, PSA 138.72, QED 0.38
Compound (SMILES): COc1ccc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: XTVIZXPGQNSAAD-MUBUASPDSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.59, ALogP 2.41, HBA 9, HBD 4, PSA 125.83, QED 0.39
Compound (SMILES): COc1cnc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: PEKRPORMYGTOHQ-VGRWIXQOSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.59, ALogP 2.41, HBA 9, HBD 4, PSA 125.83, QED 0.39
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: DNYLEYUAAXOKIE-KDBXJUNGSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 514.58, ALogP 2.55, HBA 9, HBD 4, PSA 125.83, QED 0.38
Compound (SMILES): COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: GHHOFTMHPOSKMT-FRALDWEZSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 515.57, ALogP 1.95, HBA 10, HBD 4, PSA 138.72, QED 0.37
Compound (SMILES): COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1
InChIKey: TVDNDLRKUKVCCR-SHTZXODSSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of NXL-101-resistant Staphylococcus aureus DNA gyrase D83N mutant assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 478.58, ALogP 3.36, HBA 8, HBD 3, PSA 118.13, QED 0.49
Compound (SMILES): O=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCCO3)CC1
InChIKey: AUXHQPYDIVPJQT-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of NXL-101-resistant Staphylococcus aureus DNA gyrase D83N mutant assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.51, ALogP 2.66, HBA 7, HBD 1, PSA 68.62, QED 0.64
Compound (SMILES): COc1ccc2nccc(OC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: WCUIUMSVLSFGOF-CVEARBPZSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.55, ALogP 2.79, HBA 9, HBD 2, PSA 107.49, QED 0.54
Compound (SMILES): COc1ccc2nccc(OC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: DSDOZOZJMRNMPG-WBVHZDCISA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 438.48, ALogP 2.52, HBA 9, HBD 1, PSA 96.85, QED 0.6
Compound (SMILES): COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: NDXWAAKFUDDIDP-PBHICJAKSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 480.55, ALogP 2.35, HBA 9, HBD 3, PSA 127.36, QED 0.49
Compound (SMILES): COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: HDUOQGPJPLEPTI-KDOFPFPSSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 451.48, ALogP 2.08, HBA 9, HBD 2, PSA 116.72, QED 0.58
Compound (SMILES): COc1ccc2nccc(C(O)C[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: VVICNROVRMVIAW-IEAUQHRDSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 481.58, ALogP 2.84, HBA 9, HBD 3, PSA 118.49, QED 0.47
Compound (SMILES): CCCCCc1ccc(-c2cn(C3COC4=C(Br)C(=O)C(=O)c5cccc3c54)nn2)cc1
InChIKey: NJWDAAZYCKYHNQ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha using pBR322 DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 492.37, ALogP 5.13, HBA 6, HBD 0, PSA 74.08, QED 0.35
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(F)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1
InChIKey: AFSCYOPZXDQKCL-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.49, ALogP 2.13, HBA 8, HBD 1, PSA 81.51, QED 0.61
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCO3)CC1
InChIKey: TUEHKJQZIQLUGP-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 451.5, ALogP 2.05, HBA 8, HBD 1, PSA 81.51, QED 0.64
Compound (SMILES): Cc1cc(C2CCN(C(=O)NC3CCCCC3)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: SCQUKGFLWYFSFD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using (3-phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphtalen-2-yl)-methyl ester as substrate incubated for 15 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 3471 nM (pChEMBL 5.460000038146973)
Descriptors: MW 444.6, ALogP 3.81, HBA 5, HBD 1, PSA 84.3, QED 0.78
Compound (SMILES): Cc1cc(C2CCN(C(=O)Nc3ccccc3)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: JIGBWNGSJOBCLZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using (3-phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphtalen-2-yl)-methyl ester as substrate incubated for 15 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 438.55, ALogP 4, HBA 5, HBD 1, PSA 84.3, QED 0.67
Compound (SMILES): Cc1cc(C2CCN(C(=O)NC(C)C)CC2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OTWOWYGSINDACH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using (3-phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphtalen-2-yl)-methyl ester as substrate incubated for 15 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 22256 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.52, ALogP 2.13, HBA 5, HBD 2, PSA 110.32, QED 0.81
Compound (SMILES): CCCCNC(=O)N1CCC(c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: PBSFLVZPWQRLGQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using (3-phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphtalen-2-yl)-methyl ester as substrate incubated for 15 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 10082 nM (pChEMBL 5)
Descriptors: MW 419.55, ALogP 2.52, HBA 5, HBD 2, PSA 110.32, QED 0.7
Compound (SMILES): Cc1cc(C2CCN(C(=O)NC3CCCCC3)CC2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: LXZGECHVCZAULW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using (3-phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphtalen-2-yl)-methyl ester as substrate incubated for 15 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 445.59, ALogP 3.05, HBA 5, HBD 2, PSA 110.32, QED 0.75
Compound (SMILES): Cc1cc(C2CCN(C(=O)Nc3ccccc3)CC2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: IAECVDWWFPRDKE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using (3-phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphtalen-2-yl)-methyl ester as substrate incubated for 15 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 16699 nM (pChEMBL 4.78000020980835)
Descriptors: MW 439.54, ALogP 3.24, HBA 5, HBD 2, PSA 110.32, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(c3cc(C)nn3-c3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: NWEORMMJNVUPAT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using (3-phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphtalen-2-yl)-methyl ester as substrate incubated for 15 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 453.57, ALogP 3.55, HBA 5, HBD 2, PSA 110.32, QED 0.63
Compound (SMILES): Cc1cc(C2CCN(C(=O)NC(C)C)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: VAJSYNVQVAVXLA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using (3-phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphtalen-2-yl)-methyl ester as substrate incubated for 15 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 13607 nM (pChEMBL 4.869999885559082)
Descriptors: MW 404.54, ALogP 2.88, HBA 5, HBD 1, PSA 84.3, QED 0.85
Compound (SMILES): CCCCNC(=O)N1CCC(c2cc(C)nn2-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: XSVOUINBBTZEIK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using (3-phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphtalen-2-yl)-methyl ester as substrate incubated for 15 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 418.56, ALogP 3.27, HBA 5, HBD 1, PSA 84.3, QED 0.73
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: MWCJMPVQJUBGAL-USBNGQNGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 416.37, ALogP 3.89, HBA 4, HBD 1, PSA 55.04, QED 0.6
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIKey: VSCBQPDWKUHXFU-WKFLNTIRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 418.34, ALogP 3.09, HBA 5, HBD 1, PSA 64.27, QED 0.6
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnc(C4CC4)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIKey: SFQZPUQRACGEEI-JLBUNGTFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 390.41, ALogP 2.94, HBA 5, HBD 1, PSA 64.27, QED 0.82
Compound (SMILES): N[C@H]1C[C@@H](n2cc3cnc(C4CC4)nc3c2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIKey: JHKIZAUXJSBIHB-JLBUNGTFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.39, ALogP 3.76, HBA 5, HBD 1, PSA 65.96, QED 0.69
Compound (SMILES): N[C@H]1C[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: WFHGKGPUCOYBMD-RIEGTJTDSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.36, ALogP 2.25, HBA 6, HBD 1, PSA 69.2, QED 0.78
Compound (SMILES): CC1(C)c2nc(C3CC3)ncc2CN1[C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1
InChIKey: ZCITVLSDPCXRRL-AYOQOUSVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.47, ALogP 3.54, HBA 5, HBD 1, PSA 64.27, QED 0.85
Compound (SMILES): CC1(C)c2cnc(C3CC3)nc2CN1[C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1
InChIKey: UBOJLBRUXZIMSC-HEFCMCLBSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.47, ALogP 3.54, HBA 5, HBD 1, PSA 64.27, QED 0.85
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3ccccc3C2=O)CO[C@@H]1c1cc(F)ccc1F
InChIKey: KWHHFCJEDQHJMW-JEBQAFNWSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.36, ALogP 2.78, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3ccccc3O2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: YDIOUDKFLIVSGO-RPVQJOFSSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.35, ALogP 2.93, HBA 4, HBD 1, PSA 47.72, QED 0.92
Compound (SMILES): Cc1nc2c(o1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: YNXKDZAZTKIGHB-HYSWKAIVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.35, ALogP 2.43, HBA 5, HBD 1, PSA 64.52, QED 0.91
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nc(C(F)(F)F)[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: NRTUDFQDPVFTRM-MURWCNHISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.34, ALogP 2.88, HBA 4, HBD 2, PSA 67.17, QED 0.78
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-DIOULYMOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1ccccc1Cl
InChIKey: DYCCNLACBOLAHY-DIOULYMOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.81, ALogP 2.24, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1ccc(F)cc1F
InChIKey: NLWHSSMEBZJNML-DIOULYMOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)c(Cl)cc1F
InChIKey: XIVCZWBCPGNTEN-WKFLNTIRSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.79, ALogP 2.51, HBA 4, HBD 2, PSA 67.17, QED 0.81
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1Cl
InChIKey: FUFTZOFPITXZJS-DIOULYMOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.8, ALogP 2.38, HBA 4, HBD 2, PSA 67.17, QED 0.88
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIKey: UIVRLOMWONFDGF-WKFLNTIRSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 6400 nM (pChEMBL 5.193999767303467)
Descriptors: MW 338.33, ALogP 2, HBA 4, HBD 2, PSA 67.17, QED 0.82
Compound (SMILES): N[C@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-HZUKXOBISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89