lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1COCC[C@@H]12
InChIKey: BGRWOLNAPSRJIS-UCLAIMLFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 371.82, ALogP 2.74, HBA 6, HBD 1, PSA 78.96, QED 0.83
Compound (SMILES): C[C@]12COCC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2
InChIKey: LJSSLTYQMYUUSX-IHPCNDPISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.85, ALogP 3.13, HBA 6, HBD 1, PSA 78.96, QED 0.82
Compound (SMILES): NC1=N[C@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1COCC[C@@H]12
InChIKey: BGRWOLNAPSRJIS-FNHZYXHNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 371.82, ALogP 2.74, HBA 6, HBD 1, PSA 78.96, QED 0.83
Compound (SMILES): NC1=N[C@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1COCC[C@H]12
InChIKey: BGRWOLNAPSRJIS-BJZITVGISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 371.82, ALogP 2.74, HBA 6, HBD 1, PSA 78.96, QED 0.83
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccc2ccccc2n1
InChIKey: KIEHHWYHOAHUOZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to biotinylated human FAK FAT domain by biolayer interoferometry
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 339.87, ALogP 4.46, HBA 3, HBD 0, PSA 19.37, QED 0.66
Compound (SMILES): Clc1ccc(-c2nnc(-c3cn(-c4ccccc4)nc3-c3ccccc3)o2)cc1
InChIKey: QJUOKAMDLPCTFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 398.85, ALogP 5.91, HBA 5, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: NYZZKUAFIUZDJA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 412.88, ALogP 6.22, HBA 5, HBD 0, PSA 56.74, QED 0.35
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: LHNZRFCNZXFKDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 416.84, ALogP 6.05, HBA 5, HBD 0, PSA 56.74, QED 0.36
Compound (SMILES): Clc1ccc(-c2nnc(-c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)o2)cc1
InChIKey: OHECDOLIKLNILF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 433.3, ALogP 6.56, HBA 5, HBD 0, PSA 56.74, QED 0.32
Compound (SMILES): Clc1ccc(-c2nnc(-c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)o2)cc1
InChIKey: PTAOGNDKQKVWEW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 477.75, ALogP 6.67, HBA 5, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: RLNWGQPGXIQIAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 428.88, ALogP 5.92, HBA 6, HBD 0, PSA 65.97, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: MMEXFIABAUHKQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.85, ALogP 5.82, HBA 7, HBD 0, PSA 99.88, QED 0.25
Compound (SMILES): c1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIKey: ZMVPHFSLFGRDGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 365.4, ALogP 4.65, HBA 6, HBD 0, PSA 69.63, QED 0.46
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIKey: XDTTYINKCXQPSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 379.42, ALogP 4.96, HBA 6, HBD 0, PSA 69.63, QED 0.44
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIKey: CGGVRZZLSSPNEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 383.39, ALogP 4.79, HBA 6, HBD 0, PSA 69.63, QED 0.45
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIKey: WJTPVVPQUGZCGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 399.84, ALogP 5.3, HBA 6, HBD 0, PSA 69.63, QED 0.41
Compound (SMILES): Brc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIKey: GXGDTMSHDVTXBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 444.29, ALogP 5.41, HBA 6, HBD 0, PSA 69.63, QED 0.37
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIKey: CVOMEMREDHPJGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 395.42, ALogP 4.66, HBA 7, HBD 0, PSA 78.86, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIKey: KHMXLRQMUOERGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.39, ALogP 4.56, HBA 8, HBD 0, PSA 112.77, QED 0.31
Compound (SMILES): CC(=O)n1c2ccccc2sc2cc(Cl)ccc2n1C(C)=O
InChIKey: BQCYNBXNJHMKMI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by UV spectroscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.81, ALogP 4.76, HBA 5, HBD 0, PSA 44, QED 0.6
Compound (SMILES): CC(=O)n1c2ccccc2sc2ccc(Cl)cc2n1C(C)=O
InChIKey: YQVALXQWMBNSMA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by UV spectroscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.81, ALogP 4.76, HBA 5, HBD 0, PSA 44, QED 0.6
Compound (SMILES): Clc1ccc2c(c1)Sc1ccccc1N=N2
InChIKey: CMSKBSYSOYCPBG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by UV spectroscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.72, ALogP 5.22, HBA 3, HBD 0, PSA 24.72, QED 0.53
Compound (SMILES): COc1ccc2c(c1)sc1ccccc1n(C(C)=O)n2C(C)=O
InChIKey: WBEHFGPYRISDGZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by UV spectroscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.39, ALogP 4.11, HBA 6, HBD 0, PSA 53.23, QED 0.68
Compound (SMILES): CC(=O)n1c2ccccc2sc2cc(C(F)(F)F)ccc2n1C(C)=O
InChIKey: YPRAIJVRPSGJBP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by UV spectroscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.36, ALogP 5.12, HBA 5, HBD 0, PSA 44, QED 0.55
Compound (SMILES): CC(=O)n1[nH]c2ccc([N+](=O)[O-])cc2sc2ccccc21
InChIKey: VFIREGNJWDIGNT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by UV spectroscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.33, ALogP 3.88, HBA 5, HBD 1, PSA 80.93, QED 0.55
Compound (SMILES): CN1CCN(CC(=O)n2c3ccccc3sc3ccc(Cl)cc3n2C(=O)CN2CCN(C)CC2)CC1
InChIKey: REWZTZJXZHDSQK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by UV spectroscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.11, ALogP 3.21, HBA 9, HBD 0, PSA 56.96, QED 0.52
Compound (SMILES): O=C(CN1CCCCC1)n1c2ccccc2sc2cccc(Cl)c2n1C(=O)CN1CCCCC1
InChIKey: BQXXYMRLOQZJAJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by UV spectroscopic analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 499.08, ALogP 5.69, HBA 7, HBD 0, PSA 50.48, QED 0.46
Compound (SMILES): CN(C)CCC(=O)n1c2ccccc2sc2ccc(Cl)cc2n1C(=O)CCN(C)C
InChIKey: POZAFCASJJUQGZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by UV spectroscopic analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 447, ALogP 4.62, HBA 7, HBD 0, PSA 50.48, QED 0.55
Compound (SMILES): O=C(CCN1CCCCC1)n1c2ccccc2sc2ccc(Cl)cc2n1C(=O)CCN1CCCCC1
InChIKey: SXNRIIWYGZDKOQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by UV spectroscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.13, ALogP 6.47, HBA 7, HBD 0, PSA 50.48, QED 0.37
Compound (SMILES): O=C(CCN1CCCC1)n1c2ccccc2sc2ccc(Cl)cc2n1C(=O)CCN1CCCC1
InChIKey: DKPFRQLUAHHRGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by UV spectroscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.08, ALogP 5.69, HBA 7, HBD 0, PSA 50.48, QED 0.44
Compound (SMILES): CC(C)NCC(O)COc1ccccc1OCC(O)CNC(C)C
InChIKey: TZHNGSBHFRGRNZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta-2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of isoprenaline-induced effect
Measurement: Kd = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 340.46, ALogP 1.16, HBA 6, HBD 4, PSA 82.98, QED 0.46
Compound (SMILES): Cc1cccc(OCC(O)CNC(C)C)c1OCC(O)CNC(C)C.Cl
InChIKey: GIUXYKYFRLUCHD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta-2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of isoprenaline-induced effect
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.49, ALogP 1.47, HBA 6, HBD 4, PSA 82.98, QED 0.46
Compound (SMILES): CC(C)NCC(O)COc1cccc(C(C)C)c1OCC(O)CNC(C)C.Cl
InChIKey: VWYVALTVNAZLLJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta-2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of isoprenaline-induced effect
Measurement: Kd = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.55, ALogP 2.29, HBA 6, HBD 4, PSA 82.98, QED 0.42
Compound (SMILES): Cc1ccc(OCC(O)CNC(C)C)c(OCC(O)CNC(C)C)c1.Cl
InChIKey: UBLVDYJQNQEECO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta-2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of isoprenaline-induced effect
Measurement: Kd = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 354.49, ALogP 1.47, HBA 6, HBD 4, PSA 82.98, QED 0.46
Compound (SMILES): CC(C)NCC(O)COc1ccc(C(C)C)cc1OCC(O)CNC(C)C.Cl
InChIKey: KDTMCXXFIVOBOK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta-2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of isoprenaline-induced effect
Measurement: Kd = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 382.55, ALogP 2.29, HBA 6, HBD 4, PSA 82.98, QED 0.42
Compound (SMILES): CC(C)NCC(O)COc1cc2c(cc1OCC(O)CNC(C)C)CCCC2
InChIKey: FNONAOHPLDQXBT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta-2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of isoprenaline-induced effect
Measurement: Kd = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 394.56, ALogP 2.04, HBA 6, HBD 4, PSA 82.98, QED 0.43
Compound (SMILES): CC(C)NCC(O)COc1cc2ccccc2cc1OCC(O)CNC(C)C.Cl
InChIKey: KSMZYIAFEIFPGK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta-2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of isoprenaline-induced effect
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.52, ALogP 2.32, HBA 6, HBD 4, PSA 82.98, QED 0.45
Compound (SMILES): CN(C)[C@@H]1CC[C@H](c2ccccc2)N(Cc2ccccc2)C1
InChIKey: JKKRCPMOCSTNPD-WOJBJXKFSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9EST2
Assay: Inhibition of histamine N-methyltransferase in guinea pig brain using S-adenosyl-L-methionine-14C as substrate by scintillation spectrophotometer
Measurement: Ki = 31600 nM (pChEMBL 4.5)
Descriptors: MW 294.44, ALogP 3.95, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(N)=O
InChIKey: CUJCVIWEKLAWFI-ZPFDUUQYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Noncompetitive inhibition of human granulocyte elastase using Ac-Ala-Ala-Pro-Ala-p-nitroanilide as substrate by Dixon plot analysis
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 442.47, ALogP -2.02, HBA 7, HBD 4, PSA 180.24, QED 0.33
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)OC(C)C(N)=O
InChIKey: IVTIEKSTBVZNSS-WOOSNZAASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Noncompetitive inhibition of human granulocyte elastase using Ac-Ala-Ala-Pro-Ala-p-nitroanilide as substrate by Dixon plot analysis
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 468.51, ALogP -1.53, HBA 7, HBD 3, PSA 171.45, QED 0.4
Compound (SMILES): CNC(=O)[C@H](C)OC(=O)N(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O
InChIKey: MUUYPWITCNTAAL-MNXVOIDGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Noncompetitive inhibition of human granulocyte elastase using Ac-Ala-Ala-Pro-Ala-p-nitroanilide as substrate by Dixon plot analysis
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 456.5, ALogP -1.76, HBA 7, HBD 4, PSA 166.25, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(=O)Nc1ccccc1
InChIKey: FKSFHRUGVPSHFV-FPXQBCRKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Noncompetitive inhibition of human granulocyte elastase using Ac-Ala-Ala-Pro-Ala-p-nitroanilide as substrate by Dixon plot analysis
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 518.57, ALogP 0.13, HBA 7, HBD 4, PSA 166.25, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(=O)NCc1ccccc1
InChIKey: OKFRIPLABNUEGD-BOSXTWCSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Noncompetitive inhibition of human granulocyte elastase using Ac-Ala-Ala-Pro-Ala-p-nitroanilide as substrate by Dixon plot analysis
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 532.6, ALogP -0.19, HBA 7, HBD 4, PSA 166.25, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(=O)NN
InChIKey: YIKIXFMFPGXHPI-ZPFDUUQYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Noncompetitive inhibition of human granulocyte elastase using Ac-Ala-Ala-Pro-Ala-p-nitroanilide as substrate by Dixon plot analysis
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 457.49, ALogP -2.52, HBA 8, HBD 5, PSA 192.27, QED 0.16
Compound (SMILES): C[n+]1ccccc1C#N
InChIKey: QCKQICVQNDDMCF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 119.15, ALogP 0.38, HBA 1, HBD 0, PSA 27.67, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCSSCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LYMTYPYAMGKBID-XTDTXPIQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus assessed as inhibition of synthetic oxytocin-induced response treated 1.5 to 2 mins prior to oxytocin challenge
Measurement: Kd = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1035.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSSCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MUUXCSWXRNBSBD-DTRKZRJBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus assessed as inhibition of synthetic oxytocin-induced response treated 1.5 to 2 mins prior to oxytocin challenge
Measurement: Kd = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1020.25
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C(\C)COP(=O)(O)OP(=O)(O)O
InChIKey: NLEXDUMLYCKKMI-MQIHADEYSA-N
Target: Squalene synthase ERG9 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P29704
Assay: Competitive inhibition of Baker's yeast squalene synthetase using [1-3H]farnesyl pyrophosphate as substrate by Lineweaver-Burk graphic analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.36, ALogP 5.02, HBA 4, HBD 3, PSA 113.29, QED 0.33
Compound (SMILES): Cc1cccc(Oc2ccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)cc2Cl)c1C#N
InChIKey: XZFXFBHFNMTUKQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.96, ALogP 5.35, HBA 4, HBD 2, PSA 74.15, QED 0.69
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3cccc(Cl)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: KEQNDTQSYJCIBP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 446.38, ALogP 5.7, HBA 4, HBD 2, PSA 74.15, QED 0.63
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4cn[nH]c4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: DGRUVVFJZHHIRV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 478, ALogP 5.43, HBA 5, HBD 3, PSA 102.83, QED 0.45
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccncc4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: MXZVUVRRSBIXTQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 489.02, ALogP 6.1, HBA 5, HBD 2, PSA 87.04, QED 0.45
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: XLRMULHWFRKNQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 490.01, ALogP 5.5, HBA 6, HBD 2, PSA 99.93, QED 0.49
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccncn4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: LPAQHTONNYBCEB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 490.01, ALogP 5.5, HBA 6, HBD 2, PSA 99.93, QED 0.49
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)c(Cl)c2)CC(C)(C)N1CCO
InChIKey: SSQLXUYAMWWKFG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 455.99, ALogP 4.75, HBA 5, HBD 2, PSA 85.59, QED 0.66
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)c(Cl)c2)C(F)(F)C(C)(C)N1
InChIKey: LZPASDWYMILSCV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 447.91, ALogP 5.29, HBA 4, HBD 2, PSA 74.15, QED 0.67
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)O1
InChIKey: MNCVPSHKPYGDQI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 490.99, ALogP 5.93, HBA 6, HBD 1, PSA 97.13, QED 0.48
Compound (SMILES): CC1CC(NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: XSRMOBWCFNVEME-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.98, ALogP 5.11, HBA 6, HBD 2, PSA 99.93, QED 0.53
Compound (SMILES): CC1CC(NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)N1
InChIKey: IPMLLZQULPEWDG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.95, ALogP 4.72, HBA 6, HBD 2, PSA 99.93, QED 0.57
Compound (SMILES): CC1(C)CC(OC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: XFJILYFHZUBJKE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 490.99, ALogP 5.93, HBA 7, HBD 1, PSA 97.13, QED 0.44
Compound (SMILES): CC1(C)CC(COc2ccc(Oc3cccc(-c4ccncn4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: XKUKSFQDFKLART-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.01, ALogP 6.4, HBA 6, HBD 1, PSA 80.06, QED 0.44
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: KCQAMDDVQXZDMS-PXLJZGITSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 692.92, ALogP 5.11, HBA 7, HBD 3, PSA 128.28, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)cc(N2CCCCS2(=O)=O)c1
InChIKey: JLRFZVQEXTVJHE-SZAHLOSFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 662.9, ALogP 5.11, HBA 6, HBD 3, PSA 119.05, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC(C)(C)c2ccccc2)cc(N2CCCCS2(=O)=O)c1
InChIKey: JLRFZVQEXTVJHE-HEVIKAOCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 662.9, ALogP 5.11, HBA 6, HBD 3, PSA 119.05, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCC2)c1
InChIKey: YKGWCOPGFKGNGN-MPQUPPDSSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 642.89, ALogP 6.17, HBA 6, HBD 3, PSA 94.14, QED 0.17
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(O)c2)cc(N2CCCCC2)c1
InChIKey: QLWRZHKNVAZNJS-OIDHKYIRSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 628.86, ALogP 5.87, HBA 6, HBD 4, PSA 105.14, QED 0.17
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)cc(N2CCCCC2)c1
InChIKey: IOLYFAMYPGEJGD-OIDHKYIRSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 612.86, ALogP 6.17, HBA 5, HBD 3, PSA 84.91, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccn2)cc(N2CCCCC2)c1
InChIKey: CSWMOEBFXLXGOK-JHOUSYSJSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 613.85, ALogP 5.56, HBA 6, HBD 3, PSA 97.8, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccnc2)cc(N2CCCCC2)c1
InChIKey: FAIVGEWDQVKBIM-SZAHLOSFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 613.85, ALogP 5.56, HBA 6, HBD 3, PSA 97.8, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccncc2)cc(N2CCCCC2)c1
InChIKey: FJXRVRLWZPEISE-SZAHLOSFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 613.85, ALogP 5.56, HBA 6, HBD 3, PSA 97.8, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cncc(OC)c2)cc(N2CCCCC2)c1
InChIKey: IFEVIPCVAOYWRW-OIDHKYIRSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 643.87, ALogP 5.57, HBA 7, HBD 3, PSA 107.03, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(c3cccc(OC)c3)CC2)cc(N2CCCCC2)c1
InChIKey: MAFOHSLQJYIBJW-MPQUPPDSSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 640.87, ALogP 5.93, HBA 6, HBD 3, PSA 94.14, QED 0.18
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCC2)c1
InChIKey: XPVCGKNSJZHXQJ-OIDHKYIRSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 614.83, ALogP 5.44, HBA 6, HBD 3, PSA 94.14, QED 0.2
Compound (SMILES): CCCNC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCC2)c1
InChIKey: ZMZTYRZAAPSDOQ-JHOUSYSJSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 600.8, ALogP 5.05, HBA 6, HBD 4, PSA 102.93, QED 0.21
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N3CCCC3)cc(N3CCCCC3)c2)c1
InChIKey: SDAMMIZBZDXUIC-SZAHLOSFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 612.81, ALogP 5.15, HBA 6, HBD 3, PSA 94.14, QED 0.26
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(N)=O)cc(N3CCCCC3)c2)c1
InChIKey: XVMGFGDLZKOSLZ-XZWHSSHBSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 558.72, ALogP 4.01, HBA 6, HBD 4, PSA 116.92, QED 0.27
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(C2CCCCC2)c1
InChIKey: NZOULCSUVJIIAU-PQQNNWGCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 641.9, ALogP 7.23, HBA 5, HBD 3, PSA 90.9, QED 0.15
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCC2)c1
InChIKey: CSSCEUVVFOFENA-OIDHKYIRSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 628.86, ALogP 5.78, HBA 6, HBD 3, PSA 94.14, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(-c2ccccc2)c1
InChIKey: NPGNLTIRWHMQHI-PQQNNWGCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 635.85, ALogP 6.85, HBA 5, HBD 3, PSA 90.9, QED 0.13
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2[C@@H]2CCCC2(C)C)c1
InChIKey: NMINURRSCCQGKI-FIBWVYCGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells incubated for 2 hrs measured over 20 secs in presence of human serum albumin by aequorin based luminescence assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 516.65, ALogP 8.34, HBA 3, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): CCn1c(CCCc2ccc(OC(C)(C)C(=O)NS(=O)(=O)c3ccccc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: AIRBVWFEAYREHQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 618.8, ALogP 5.25, HBA 8, HBD 1, PSA 112.29, QED 0.23
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: IRSFLNXJVJKMDT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 609.8, ALogP 6.45, HBA 7, HBD 1, PSA 98.88, QED 0.19
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: LRJPHECSAGPJKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of human PPAR-delta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 714.93, ALogP 8.73, HBA 7, HBD 1, PSA 95.22, QED 0.13
Compound (SMILES): CC1CCC/C1=N\Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: VGYQIDKCBCEMFZ-QGOAFFKASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 9.13 nM (pChEMBL 8.039999961853027)
Descriptors: MW 289.38, ALogP 4.54, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): CC1CCC/C1=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: PDYXKDJORCGTSQ-GHRIWEEISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 19230 nM (pChEMBL 4.71999979019165)
Descriptors: MW 316.39, ALogP 4.31, HBA 6, HBD 1, PSA 80.42, QED 0.67
Compound (SMILES): CC1CCC/C1=N\Nc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: IXMBXZZMYSROPM-XMHGGMMESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 38.03 nM (pChEMBL 7.420000076293945)
Descriptors: MW 296.4, ALogP 4.27, HBA 5, HBD 1, PSA 61.07, QED 0.86
Compound (SMILES): CC1CCC/C1=N\Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: CPBAMVKPHQLLQK-CPNJWEJPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 10930 nM (pChEMBL 4.960000038146973)
Descriptors: MW 307.37, ALogP 4.68, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): CC1CC/C(=N\Nc2nc(-c3ccc(F)cc3)cs2)C1
InChIKey: QVGAOOGWNRTQLQ-QGOAFFKASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 65.49 nM (pChEMBL 7.179999828338623)
Descriptors: MW 289.38, ALogP 4.54, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): CC1CC/C(=N\Nc2nc(-c3ccc(C#N)cc3)cs2)C1
InChIKey: CWXSKBDUPSQAGF-XMHGGMMESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 227.48 nM (pChEMBL 6.639999866485596)
Descriptors: MW 296.4, ALogP 4.27, HBA 5, HBD 1, PSA 61.07, QED 0.86
Compound (SMILES): CC1CC/C(=N\Nc2nc(-c3ccc(F)cc3F)cs2)C1
InChIKey: PJWFRUUGFPZZBB-YBFXNURJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 16870 nM (pChEMBL 4.769999980926514)
Descriptors: MW 307.37, ALogP 4.68, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): C[C@@H]1CC/C(=N\Nc2nc(-c3ccc(F)cc3F)cs2)C1
InChIKey: PJWFRUUGFPZZBB-KRLZGKIESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 13060 nM (pChEMBL 4.880000114440918)
Descriptors: MW 307.37, ALogP 4.68, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): C[C@@H]1CC/C(=N/Nc2nc(-c3ccc(F)cc3F)cs2)C1
InChIKey: PJWFRUUGFPZZBB-DAPYGLKOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 13780 nM (pChEMBL 4.860000133514404)
Descriptors: MW 307.37, ALogP 4.68, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(CNc2ccc(C(=O)O)cc2)cc1
InChIKey: VWPUKTRCHMPKBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 283.37, ALogP 4.29, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=C(O)c1ccc(NCc2ccc(O)cc2)cc1
InChIKey: ABOZOVLZZKZISE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 116.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 243.26, ALogP 2.7, HBA 3, HBD 3, PSA 69.56, QED 0.77
Compound (SMILES): COc1ccc(O)c(CNc2ccc(C(=O)O)cc2)c1
InChIKey: ZWMSMHWEEXGLOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 189.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 273.29, ALogP 2.71, HBA 4, HBD 3, PSA 78.79, QED 0.78
Compound (SMILES): COC(=O)c1ccc(NCc2ccccc2)cc1
InChIKey: LFUBRMQHWKUBDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 200.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 241.29, ALogP 3.09, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COC(=O)c1ccc(NCc2ccc(C(C)(C)C)cc2)cc1
InChIKey: MMVDZOSUXOQDBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 251.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 297.4, ALogP 4.38, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COC(=O)c1ccc(NCc2ccc(O)cc2)cc1
InChIKey: FAIJSHISCCJTMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 209.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 257.29, ALogP 2.79, HBA 4, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): COC(=O)c1ccc(NCc2cc(OC)ccc2O)cc1
InChIKey: APTMRVDAZVMIFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 228.3 nM (pChEMBL 6.639999866485596)
Descriptors: MW 287.32, ALogP 2.8, HBA 5, HBD 2, PSA 67.79, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VOSPQEVHMOHGBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 18.75 nM (pChEMBL 7.730000019073486)
Descriptors: MW 318.44, ALogP 3.24, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2ccc(O)cc2)cc1
InChIKey: OAKNVHJOMKYUBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 278.33, ALogP 1.65, HBA 4, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): COc1ccc(O)c(CNc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: FOPLPWGBMSZJFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 308.36, ALogP 1.66, HBA 5, HBD 3, PSA 101.65, QED 0.78
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(C/N=C/c2ccccc2)cc1
InChIKey: WGXBHTPEGKPXQW-QFHYWFJHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 274.35, ALogP 1.95, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CNCc2ccccc2)cc1
InChIKey: SXGBPYFWILXSPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 276.36, ALogP 1.62, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: AXJOLEZARNKEPX-BGDWDFROSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 330.45, ALogP 3.25, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(CNCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: XWOQNJRFKZVYHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 332.47, ALogP 2.92, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(/C=N/Cc2ccc(O)cc2)cc1
InChIKey: FIHXAUOAAZQGQQ-QFHYWFJHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 290.34, ALogP 1.66, HBA 4, HBD 2, PSA 92.75, QED 0.84
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CNCc2ccc(O)cc2)cc1
InChIKey: RQCSATAODOVSEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 292.36, ALogP 1.33, HBA 4, HBD 3, PSA 92.42, QED 0.77
Compound (SMILES): COc1ccc(O)c(/C=N/Cc2ccc(S(N)(=O)=O)cc2)c1.Cl
InChIKey: DAUHLIWWIUMUBW-LZMXEPDESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 320.37, ALogP 1.67, HBA 5, HBD 2, PSA 101.98, QED 0.82
Compound (SMILES): COc1ccc(O)c(CNCc2ccc(S(N)(=O)=O)cc2)c1.Cl
InChIKey: WWOIWWYNYYMRJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 322.39, ALogP 1.34, HBA 5, HBD 3, PSA 101.65, QED 0.74