lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC(=O)c2c(C)cc(O)c(C)c2O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C
InChIKey: GMGUUHJTCVMSIG-UHFFFAOYSA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of G6PT1 (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 552.58, ALogP 5.41, HBA 9, HBD 3, PSA 148.82, QED 0.26
Compound (SMILES): COC1=C(C)C(=O)C=C(C)C1(O)C(=O)Oc1c(C)c(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(OC)c(C(=O)O)c(C)c3C)c(O)c2C)c(O)c1Cl
InChIKey: AFEAZMLLVJMACB-UHFFFAOYSA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of G6PT1 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 753.15, ALogP 5.83, HBA 13, HBD 4, PSA 212.42, QED 0.15
Compound (SMILES): CCCC(C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=C(O)/C(=C/c3ccc(O)cc3)OC2=O)C(O)(C(C)=O)C(O)C1=O
InChIKey: REIDNMHXVPGRKM-DFXWVRPXSA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of G6PT1 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 644.67, ALogP 4.59, HBA 11, HBD 6, PSA 198.89, QED 0.09
Compound (SMILES): CCCC(C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=C(O)/C(=C/c3ccc(O)c(O)c3)OC2=O)C(O)(C(C)=O)C(O)C1=O
InChIKey: IYLQKXFWHDZTBL-PYABQPSFSA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of G6PT1 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 660.67, ALogP 4.29, HBA 12, HBD 7, PSA 219.12, QED 0.08
Compound (SMILES): COc1c(Nc2ccc(N3CCCCC3)cc2)c(=O)c1=O
InChIKey: ZVLIVUDAOMPAGY-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 2.03, HBA 5, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): COc1c(Nc2ccc(C(C)(C)C)cc2)c(=O)c1=O
InChIKey: GSXABZZESQXKFW-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 2.33, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1c(Nc2ccc(Cl)cc2)c(=O)c1=O
InChIKey: XMVURPNGVQIXMR-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.64, ALogP 1.69, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1ccc(Nc2c(OC)c(=O)c2=O)cc1
InChIKey: YQXQXCXXKLNTBJ-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 233.22, ALogP 1.04, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): COc1c(Nc2cccnc2)c(=O)c1=O
InChIKey: RBAOWTPQAQILGE-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 204.19, ALogP 0.43, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): COc1c(NC(CO)Cc2ccccc2)c(=O)c1=O
InChIKey: YVTZDFMRUQSZEJ-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.28, ALogP 0.31, HBA 5, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): CCCCOc1c(Nc2ccc(N3CCCCC3)cc2)c(=O)c1=O
InChIKey: WEBYNVCXFKAWGO-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.41, ALogP 3.2, HBA 5, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CCCCOc1c(Nc2ccc(C(C)(C)C)cc2)c(=O)c1=O
InChIKey: BLPXQYMEWAIJSS-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 3.5, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=c1c(Nc2ccc(N3CCCCC3)cc2)c(Nc2ccc(N3CCCCC3)cc2)c1=O
InChIKey: CTVIQIKGBGVAGO-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.55, ALogP 4.75, HBA 6, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(Nc2c(Nc3ccc(C(C)(C)C)cc3)c(=O)c2=O)cc1
InChIKey: NACXEYHDFJYAED-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 376.5, ALogP 5.36, HBA 4, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): O=c1c(Nc2cccnc2)c(Nc2cccnc2)c1=O
InChIKey: IPJKMLLBGUBQEA-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.26, ALogP 1.56, HBA 6, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): O=c1c(NC(CO)Cc2ccccc2)c(NC(CO)Cc2ccccc2)c1=O
InChIKey: HVTGBKVODKPHHM-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.44, ALogP 1.31, HBA 6, HBD 4, PSA 98.66, QED 0.4
Compound (SMILES): CN(C)CCNc1c(NCCN(C)C)c(=O)c1=O
InChIKey: IOTHGWFPPXDJTR-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.33, ALogP -0.77, HBA 6, HBD 2, PSA 64.68, QED 0.59
Compound (SMILES): CCN(CC)CCNc1c(NCCN(CC)CC)c(=O)c1=O
InChIKey: YZTLZRMMASUNFX-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 0.79, HBA 6, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): CN(C)CCCNc1c(NCCCN(C)C)c(=O)c1=O
InChIKey: WXYCUOFFXHDBBU-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 0.01, HBA 6, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): CCN(CC)CCCNc1c(NCCCN(CC)CC)c(=O)c1=O
InChIKey: YOVHACHRLUNABZ-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.5, ALogP 1.57, HBA 6, HBD 2, PSA 64.68, QED 0.4
Compound (SMILES): CC(C)NCCCNc1c(NCCCNC(C)C)c(=O)c1=O
InChIKey: AIDPQPMVIBDZQC-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 0.88, HBA 6, HBD 4, PSA 82.26, QED 0.34
Compound (SMILES): CN(C)CC(C)(C)CNc1c(NCC(C)(C)CN(C)C)c(=O)c1=O
InChIKey: FZMIUPTWRPWGOG-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.5, ALogP 1.28, HBA 6, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): CCN(CC)CCCC(C)Nc1c(NC(C)CCCN(CC)CC)c(=O)c1=O
InChIKey: DUMPTKHXGWYDCR-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.6, ALogP 3.13, HBA 6, HBD 2, PSA 64.68, QED 0.42
Compound (SMILES): CCCCNc1c(NCCCC)c(=O)c1=O
InChIKey: NWLXKYLHHGQCFL-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.3, ALogP 1.71, HBA 4, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): CC(Nc1c(NC(C)c2ccccc2)c(=O)c1=O)c1ccccc1
InChIKey: FQNSJECJLCRXRH-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 3.63, HBA 4, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=c1c(NC2CCCCC2)c(NC2CCCCC2)c1=O
InChIKey: MNDWDTRUCYOTCI-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 2.77, HBA 4, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): COc1c(NNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(=O)c1=O
InChIKey: JDDPOIKFBHEJPM-VIFPVBQESA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.39, ALogP 0.67, HBA 7, HBD 3, PSA 122.83, QED 0.49
Compound (SMILES): COc1c(N(Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(=O)c1=O
InChIKey: QMDFVVQNSMNVBU-INIZCTEOSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 2.27, HBA 7, HBD 2, PSA 114.04, QED 0.45
Compound (SMILES): COc1c(N(CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(=O)c1=O
InChIKey: FSCPJVSEVSZXNZ-KRWDZBQOSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.54, ALogP 2.31, HBA 7, HBD 2, PSA 114.04, QED 0.41
Compound (SMILES): COc1c(NNC(=O)[C@H](CC(C)C)NC(=O)N2CCOCC2)c(=O)c1=O
InChIKey: UGFCDTYTRPOWNI-JTQLQIEISA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP -0.81, HBA 7, HBD 3, PSA 126.07, QED 0.42
Compound (SMILES): COc1c(N(CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)N2CCOCC2)c(=O)c1=O
InChIKey: KTFKXTPKXUMORS-SFHVURJKSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.54, ALogP 0.83, HBA 7, HBD 2, PSA 117.28, QED 0.39
Compound (SMILES): COc1c(N(CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c(=O)c1=O
InChIKey: BBEYQLYLJSZOEE-NRFANRHFSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.56, ALogP 2.71, HBA 7, HBD 2, PSA 114.04, QED 0.29
Compound (SMILES): COc1c(N(CCc2ccccc2)NC(=O)CNC(=O)OCc2ccccc2)c(=O)c1=O
InChIKey: GTINLSYYLLVSGE-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.45, ALogP 1.3, HBA 7, HBD 2, PSA 114.04, QED 0.36
Compound (SMILES): COc1c(N(CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c(=O)c1=O
InChIKey: HBELHUDEDROWCY-DEOSSOPVSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.58, ALogP 2.91, HBA 7, HBD 2, PSA 114.04, QED 0.22
Compound (SMILES): CCCCOc1c(NNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(=O)c1=O
InChIKey: CXBAVCMYADXHMU-LBPRGKRZSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.47, ALogP 1.84, HBA 7, HBD 3, PSA 122.83, QED 0.31
Compound (SMILES): CCCCOc1c(N(CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(=O)c1=O
InChIKey: XJLIMLFZVAPFKE-FQEVSTJZSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.62, ALogP 3.48, HBA 7, HBD 2, PSA 114.04, QED 0.25
Compound (SMILES): CCCCOc1c(NNC(=O)[C@H](CC(C)C)NC(=O)N2CCOCC2)c(=O)c1=O
InChIKey: XOPRNGLPIIOMJI-ZDUSSCGKSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 0.36, HBA 7, HBD 3, PSA 126.07, QED 0.29
Compound (SMILES): CCCCOc1c(N(CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)N2CCOCC2)c(=O)c1=O
InChIKey: PYSSUKUIWPFPKX-NRFANRHFSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.62, ALogP 2, HBA 7, HBD 2, PSA 117.28, QED 0.24
Compound (SMILES): CCCCOc1c(N(CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c(=O)c1=O
InChIKey: CGUNGHCTGUQYTN-DEOSSOPVSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.64, ALogP 3.88, HBA 7, HBD 2, PSA 114.04, QED 0.17
Compound (SMILES): CCCCOc1c(N(CCc2ccccc2)NC(=O)CNC(=O)OCc2ccccc2)c(=O)c1=O
InChIKey: OFQMSBFDXLWCFR-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.53, ALogP 2.47, HBA 7, HBD 2, PSA 114.04, QED 0.22
Compound (SMILES): CCCCOc1c(N(CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c(=O)c1=O
InChIKey: AAMONVJHYOWATM-MHZLTWQESA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.66, ALogP 4.08, HBA 7, HBD 2, PSA 114.04, QED 0.13
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIKey: SIHPKLUMSSJTTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Y12-Sox peptide as substrate preincubated for 30 mins by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 410.27, ALogP 4.85, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): CCC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIKey: XPXQVLFZWXRRHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Y12-Sox peptide as substrate preincubated for 30 mins by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 412.29, ALogP 5.07, HBA 5, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): O=C(Nc1nonc1-c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: FFQOEZFGIPWURB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of SH2 domain of STAT1 (unknown origin) using FITC-GpYDKPHVL as substrate preincubated for 15 mins before substrate addition measured after 90 mins by alphascreen based assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 367.71, ALogP 4.66, HBA 4, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): CC(O)c1nc(-c2cccc(CO)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: OOSXNVYIJACWJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of SKF86002 from recombinant human p38alpha by fluorescence-based assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 431.52, ALogP 4.67, HBA 6, HBD 3, PSA 95.34, QED 0.41
Compound (SMILES): CCc1nc(-c2cccc(CO)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: XIASPKGKOJHFFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of SKF86002 from recombinant human p38alpha by fluorescence-based assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 415.52, ALogP 5.18, HBA 5, HBD 2, PSA 75.11, QED 0.46
Compound (SMILES): Cc1cccc(-c2nc(C(C)O)sc2-c2ccnc(NC(=O)c3ccccc3)c2)c1
InChIKey: YNLQDEHIGSGIDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of SKF86002 from recombinant human p38alpha by fluorescence-based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 415.52, ALogP 5.49, HBA 5, HBD 2, PSA 75.11, QED 0.45
Compound (SMILES): CCc1nc(-c2cccc(C(=O)O)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: ZQCWONVRRVVXSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of SKF86002 from recombinant human p38alpha by fluorescence-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.5, ALogP 5.39, HBA 5, HBD 2, PSA 92.18, QED 0.43
Compound (SMILES): CC(=O)OCC1OC(Sc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: JCKOUAWEMPKIAT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein 1 in human HeLa cells assessed as intracellular accumulation of Hoechst 33342 dye after 30 mins by fluorescence microscopic analysis
Measurement: IC50 = 15380 nM (pChEMBL 4.809999942779541)
Descriptors: MW 440.47, ALogP 1.86, HBA 10, HBD 0, PSA 114.43, QED 0.46
Compound (SMILES): CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CNC(=O)c1ccc(C)c(C)c1)OC(C)=O
InChIKey: MSJLXLUWRZXQEQ-QHAWAJNXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein 1 in human HeLa cells assessed as intracellular accumulation of Hoechst 33342 dye after 30 mins by fluorescence microscopic analysis
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 451.47, ALogP 1.39, HBA 9, HBD 1, PSA 134.3, QED 0.41
Compound (SMILES): CN(C=C(C#N)C#N)CC(O)C(O)C(O)C(O)CO
InChIKey: UISCZCOBXZDXOU-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 activity assessed as DNA triplex formation and presence of supercoiled DNA by microplate assay
Measurement: IC50 = 47530 nM (pChEMBL 4.320000171661377)
Descriptors: MW 271.27, ALogP -2.71, HBA 8, HBD 5, PSA 151.97, QED 0.31
Compound (SMILES): N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@@H](Cc1ccccc1)CN2Cc1ncc[nH]1
InChIKey: OLUZMRATNLVQMT-QFIPXVFZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.63, ALogP 4.17, HBA 6, HBD 1, PSA 93.09, QED 0.44
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1[C@H](C(C)(C)C)C[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1
InChIKey: MWHMRNQLNHVBSC-HOJAQTOUSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 435.97, ALogP 4.9, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): Cc1nc[nH]c1CN1CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc2ccccc2)C1=O
InChIKey: COLCNDRDBCLVOC-ICSRJNTNSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 441.53, ALogP 2.18, HBA 4, HBD 3, PSA 118.63, QED 0.58
Compound (SMILES): Cc1ccccc1-c1cc(NCc2c[nH]cn2)ccc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: GAJLKAVQYXFCRU-QFIPXVFZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.51, ALogP 4.23, HBA 4, HBD 4, PSA 107.11, QED 0.41
Compound (SMILES): O=C(NCCCn1ccnc1)[C@H]1CN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)NC1CCCCC1
InChIKey: HDGVZUWMGHDPLU-PQHLKRTFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 669.07, ALogP 5.12, HBA 6, HBD 2, PSA 95.39, QED 0.34
Compound (SMILES): CC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)NC[C@@H](N)CS
InChIKey: DBWZOKRHHKZPJP-WCIQWLHISA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.69, ALogP 0.49, HBA 8, HBD 5, PSA 147.82, QED 0.2
Compound (SMILES): CNc1nc(C)c2cc(-c3ccc(OC)nc3)c(=O)n(C3CCCC3)c2n1
InChIKey: KBIZOMLODGCSPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3K alpha expressed in insect cells coexpressing p85 subunit assessed as PI(3,4,5)P3 formation using PI(4,5)P2 as substrate by measuring displacement of TAMRA-labeled PI(3,4,5)P3 from Grip1 PH domain after 35 mins by ligand displacement fluorescence polarization assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 365.44, ALogP 3.33, HBA 7, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](O)CC3)c2=O)cn1
InChIKey: FETTYQBQNFSCDZ-HDJSIYSDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3K alpha expressed in insect cells coexpressing p85 subunit assessed as PI(3,4,5)P3 formation using PI(4,5)P2 as substrate by measuring displacement of TAMRA-labeled PI(3,4,5)P3 from Grip1 PH domain after 35 mins by ligand displacement fluorescence polarization assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 381.44, ALogP 2.23, HBA 8, HBD 2, PSA 116.15, QED 0.71
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](O)CC3)c2=O)cn1
InChIKey: FETTYQBQNFSCDZ-OKILXGFUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3K alpha expressed in insect cells coexpressing p85 subunit assessed as PI(3,4,5)P3 formation using PI(4,5)P2 as substrate by measuring displacement of TAMRA-labeled PI(3,4,5)P3 from Grip1 PH domain after 35 mins by ligand displacement fluorescence polarization assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.44, ALogP 2.23, HBA 8, HBD 2, PSA 116.15, QED 0.71
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCOCC3)c2=O)cn1
InChIKey: KXSMKVQEHUCHOE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3K alpha expressed in insect cells coexpressing p85 subunit assessed as PI(3,4,5)P3 formation using PI(4,5)P2 as substrate by measuring displacement of TAMRA-labeled PI(3,4,5)P3 from Grip1 PH domain after 35 mins by ligand displacement fluorescence polarization assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 367.41, ALogP 2.1, HBA 8, HBD 1, PSA 105.15, QED 0.76
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCOC3)c2=O)cn1
InChIKey: SSOLRNZHGLSQCN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3K alpha expressed in insect cells coexpressing p85 subunit assessed as PI(3,4,5)P3 formation using PI(4,5)P2 as substrate by measuring displacement of TAMRA-labeled PI(3,4,5)P3 from Grip1 PH domain after 35 mins by ligand displacement fluorescence polarization assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 353.38, ALogP 1.71, HBA 8, HBD 1, PSA 105.15, QED 0.76
Compound (SMILES): OB(O)c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: CYQJUWYAFMCLIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 299.53
Compound (SMILES): CC(C)OC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: UYLXCTJEEIOGKR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 316.21, ALogP 0.89, HBA 7, HBD 3, PSA 149.02, QED 0.55
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(C(=O)OCc2ccccc2)o1
InChIKey: RKQOOKPUUABKCS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 364.25, ALogP 1.68, HBA 7, HBD 3, PSA 149.02, QED 0.45
Compound (SMILES): Cc1nc(CC(C)C)c(-c2ccc(P(=O)(O)O)o2)o1
InChIKey: PWNJQIKRBMTYRD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 285.24, ALogP 2.24, HBA 4, HBD 2, PSA 96.7, QED 0.84
Compound (SMILES): CC(C)Cc1oc(O)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: OFZRUBPWGSTUBV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.21, ALogP 1.64, HBA 5, HBD 3, PSA 116.93, QED 0.73
Compound (SMILES): CC(C)Cc1ocnc1-c1ccc(P(=O)(O)O)o1
InChIKey: AOMKWAWYVFFDJA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 271.21, ALogP 1.94, HBA 4, HBD 2, PSA 96.7, QED 0.82
Compound (SMILES): CC(C)Cc1oc(N(C)C)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: FHGCYBDNPSKLAB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 314.28, ALogP 2, HBA 5, HBD 2, PSA 99.94, QED 0.81
Compound (SMILES): CC(C)Cc1oc(C(C)C)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: BXEVTGZBKPOBPK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 313.29, ALogP 3.06, HBA 4, HBD 2, PSA 96.7, QED 0.82
Compound (SMILES): CNc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)o1
InChIKey: BNHUUQVUJRDXHA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 300.25, ALogP 1.98, HBA 5, HBD 3, PSA 108.73, QED 0.72
Compound (SMILES): CCc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)o1
InChIKey: RFUUGVDYHZKJBS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 299.26, ALogP 2.5, HBA 4, HBD 2, PSA 96.7, QED 0.82
Compound (SMILES): CCNc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)o1
InChIKey: UMSYIYMQSBEKQS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.28, ALogP 2.37, HBA 5, HBD 3, PSA 108.73, QED 0.7
Compound (SMILES): C=CNc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)o1
InChIKey: MKMRBODETYVWOY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 312.26, ALogP 2.49, HBA 5, HBD 3, PSA 108.73, QED 0.7
Compound (SMILES): Nc1nc(C(=O)OCP(=O)(O)O)co1
InChIKey: HYWMTSVUDQKOAZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 222.09, ALogP -0.45, HBA 6, HBD 3, PSA 135.88, QED 0.46
Compound (SMILES): Cc1oc(N)nc1C(=O)OCP(=O)(O)O
InChIKey: LGBLOVDZZVBSFB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 236.12, ALogP -0.14, HBA 6, HBD 3, PSA 135.88, QED 0.49
Compound (SMILES): CCc1oc(N)nc1C(=O)OCP(=O)(O)O
InChIKey: UMMZFUUIXWWCTB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 250.15, ALogP 0.11, HBA 6, HBD 3, PSA 135.88, QED 0.51
Compound (SMILES): CCCc1oc(N)nc1C(=O)OCP(=O)(O)O
InChIKey: HVELPWILNCWRMW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 264.17, ALogP 0.5, HBA 6, HBD 3, PSA 135.88, QED 0.52
Compound (SMILES): CC(C)c1oc(N)nc1C(=O)OCP(=O)(O)O
InChIKey: JLMJESVNSZQEKX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 264.17, ALogP 0.67, HBA 6, HBD 3, PSA 135.88, QED 0.53
Compound (SMILES): CCCCc1oc(N)nc1C(=O)OCP(=O)(O)O
InChIKey: OSXVLFLSDXLFPW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 278.2, ALogP 0.89, HBA 6, HBD 3, PSA 135.88, QED 0.52
Compound (SMILES): CCCCCc1oc(N)nc1C(=O)OCP(=O)(O)O
InChIKey: MAUICDRKUYXJDP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 292.23, ALogP 1.28, HBA 6, HBD 3, PSA 135.88, QED 0.39
Compound (SMILES): Cc1nc(C(=O)OCP(=O)(O)O)c(C(F)(F)F)o1
InChIKey: DHBCTFOLKBUHOI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.1, ALogP 1.29, HBA 5, HBD 2, PSA 109.86, QED 0.64
Compound (SMILES): O=C(OCP(=O)(O)O)c1ncoc1-c1ccccc1
InChIKey: PPWFDBDMAAIDKV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.18, ALogP 1.63, HBA 5, HBD 2, PSA 109.86, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)CC)C(N)=O
InChIKey: MKBZKOOBEPNDBB-LGMOUISASA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of biotinylated polymeric fucose binding to Pseudomonas aeruginosa LecB expressed in Escherichia coli BL21(DE3) preincubated for 1 hr followed by biotinylated polymeric fucose addition and measured after 1 hr
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 3535.41
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIKey: FFMZNYWFUDQTJJ-WJOKGBTCSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Competitive antagonist activity at human LPA1 receptor overexpressed in CHO cells assessed as inhibition of LPA-induced [35S]GTPgammaS binding by liquid scintillation counting
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 702.79, ALogP 9, HBA 6, HBD 3, PSA 127.21, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/P(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIKey: PHXJFMYKLBONBN-QWXNGLIISA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Competitive antagonist activity at human LPA1 receptor overexpressed in CHO cells assessed as inhibition of LPA-induced [35S]GTPgammaS binding by liquid scintillation counting
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 670.75, ALogP 8.8, HBA 5, HBD 3, PSA 117.98, QED 0.08
Compound (SMILES): COc1ccccc1CCC(=O)NC1(C(=O)NCC#N)CCCCC1
InChIKey: VUDHTNYHMGOJFS-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.43, ALogP 2.09, HBA 4, HBD 2, PSA 91.22, QED 0.74
Compound (SMILES): N#CCNC(=O)C1(NC(=O)CCC2CCCC2)CCCCC1
InChIKey: QVYCGYSTGSZITN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.42, ALogP 2.42, HBA 3, HBD 2, PSA 81.99, QED 0.74
Compound (SMILES): N#CCNC(=O)C1(NC(=O)[C@H]2C[C@@H]2c2ccccc2)CCCCC1
InChIKey: OZKIIHXGQDWWDV-CVEARBPZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.41, ALogP 2.25, HBA 3, HBD 2, PSA 81.99, QED 0.81
Compound (SMILES): O=CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIKey: HVVTXVHIKQLAKZ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Cbz-Leu-Arg-AMC as substrate and measured for 5 to 10 mins by fluorescence spectrophotometric analysis
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 318.37, ALogP 1.93, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)OC(C)(C)C3)n1
InChIKey: MDMLUBFZTGYEGP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 464.5, ALogP 4.16, HBA 6, HBD 1, PSA 85.69, QED 0.61
Compound (SMILES): COCc1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2[C@H]2CCCN2C(C)=O)cn1
InChIKey: KNZIMOVBOPUPJI-HSZRJFAPSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 443.51, ALogP 4.64, HBA 6, HBD 1, PSA 93.23, QED 0.47
Compound (SMILES): Cc1ccc(Oc2cc(C(=O)Nc3cnc(C)cn3)cc3oc(C)cc23)cc1
InChIKey: AUFVGKLMXAAARH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 373.41, ALogP 5.19, HBA 5, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)c3cc(C)oc3c2)cn1
InChIKey: XABGQMMZVDSFFZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 437.48, ALogP 4.29, HBA 7, HBD 1, PSA 111.39, QED 0.5
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(C#N)cc3)c3cc(C)oc3c2)cn1
InChIKey: VXTAHUFATFVDFI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 3061 nM (pChEMBL 5.510000228881836)
Descriptors: MW 384.4, ALogP 4.76, HBA 6, HBD 1, PSA 101.04, QED 0.54
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N(C)C)cc3)c3cc(C)oc3c2)cn1
InChIKey: NYIISPFIDBWYIS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 430.46, ALogP 4.59, HBA 6, HBD 1, PSA 97.56, QED 0.5
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1
InChIKey: UKSKWOWMAMXREK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 431.45, ALogP 3.98, HBA 7, HBD 1, PSA 110.45, QED 0.51
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ncc(C(=O)N(C)C)cn3)c3cc(C)oc3c2)cn1
InChIKey: SZXPGYUEKKKXBD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 432.44, ALogP 3.38, HBA 8, HBD 1, PSA 123.34, QED 0.51
Compound (SMILES): CCN(C)C(=O)c1cnc(Oc2cc(C(=O)Nc3cnc(C)cn3)cc3oc(C)cc23)cn1
InChIKey: FWJZEJHVAJFEPN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 446.47, ALogP 3.77, HBA 8, HBD 1, PSA 123.34, QED 0.47
Compound (SMILES): CNC(=O)c1cnc(Oc2cc(C(=O)Nc3cnc(C)cn3)cc3oc(C)cc23)cn1
InChIKey: ZWSLETCZJJZPEH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.41, ALogP 3.03, HBA 8, HBD 2, PSA 132.13, QED 0.51
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCC4)cn3)c3cc(C)oc3c2)cn1
InChIKey: KKWQRPLWHQDIIZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 444.45, ALogP 3.52, HBA 8, HBD 1, PSA 123.34, QED 0.5
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCCC4)cn3)c3cc(C)oc3c2)cn1
InChIKey: XBOGGYMIXVFRFU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 458.48, ALogP 3.91, HBA 8, HBD 1, PSA 123.34, QED 0.48
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCCCC4)cn3)c3cc(C)oc3c2)cn1
InChIKey: QKNHXFWGHFJTSR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 472.51, ALogP 4.3, HBA 8, HBD 1, PSA 123.34, QED 0.46
Compound (SMILES): Cc1cc2c(Oc3cnc(C(=O)N4CC(C)C4)cn3)cc(C(=O)Nc3cnccn3)cc2o1
InChIKey: JTTWNMVIYAGYCK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 444.45, ALogP 3.46, HBA 8, HBD 1, PSA 123.34, QED 0.5
Compound (SMILES): Cc1cc2c(Oc3cnc(C(=O)N4CC(C)(C)C4)cn3)cc(C(=O)Nc3cnccn3)cc2o1
InChIKey: OLOBSABWYJVWAO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 458.48, ALogP 3.85, HBA 8, HBD 1, PSA 123.34, QED 0.48
Compound (SMILES): COC1CN(C(=O)c2cnc(Oc3cc(C(=O)Nc4cnccn4)cc4oc(C)cc34)cn2)C1
InChIKey: OOLDSMITEANQNI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.45, ALogP 2.84, HBA 9, HBD 1, PSA 132.57, QED 0.46
Compound (SMILES): Cc1cc2c(Oc3cnc(C(=O)N4CC(C)(O)C4)cn3)cc(C(=O)Nc3cnccn3)cc2o1
InChIKey: VRGDIXGDAAPDMC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.45, ALogP 2.57, HBA 9, HBD 2, PSA 143.57, QED 0.46
Compound (SMILES): Cc1cc2c(Oc3cnc(C(=O)N4CC5(COC5)C4)cn3)cc(C(=O)Nc3cnccn3)cc2o1
InChIKey: XBCGVFQWRAFLRP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 472.46, ALogP 2.84, HBA 9, HBD 1, PSA 132.57, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)cn3)c3cc(C)oc3c2)nc1
InChIKey: JYDZDGNPSCSHEV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 431.45, ALogP 3.98, HBA 7, HBD 1, PSA 110.45, QED 0.51
Compound (SMILES): Cc1cc2c(Oc3cnc(C(=O)N(C)C)cn3)cc(C(=O)Nc3cnccn3)cc2o1
InChIKey: DKTFXJGJQGFKCW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 418.41, ALogP 3.07, HBA 8, HBD 1, PSA 123.34, QED 0.52
Compound (SMILES): COc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)cn3)c3cc(C)oc3c2)cn1
InChIKey: JOUZBDDVEPPQRK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 448.44, ALogP 3.08, HBA 9, HBD 1, PSA 132.57, QED 0.47
Compound (SMILES): Cc1cc2c(Oc3cnc(C(=O)N(C)C)cn3)cc(C(=O)Nc3cnc(C(F)(F)F)cn3)cc2o1
InChIKey: ZBXYIBCGDKWBEE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 486.41, ALogP 4.09, HBA 8, HBD 1, PSA 123.34, QED 0.45
Compound (SMILES): CCc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)cn3)c3cc(C)oc3c2)cn1
InChIKey: DLXNOYHYKYLEBW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 446.47, ALogP 3.63, HBA 8, HBD 1, PSA 123.34, QED 0.48
Compound (SMILES): Cc1cc2c(Oc3cnc(C(=O)N(C)C)cn3)cc(C(=O)Nc3ccn(C)n3)cc2o1
InChIKey: JHNHALDHPAWSFV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 420.43, ALogP 3.01, HBA 8, HBD 1, PSA 115.38, QED 0.53
Compound (SMILES): Cc1cc2c(Oc3cnc(C(=O)N(C)C)cn3)cc(C(=O)Nc3ncccn3)cc2o1
InChIKey: WSWXOYZOFUQZAU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.41, ALogP 3.07, HBA 8, HBD 1, PSA 123.34, QED 0.52
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1ccccc1O
InChIKey: XMDKGQFVCDFGMH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal truncated Plasmodium falciparum recombinant DHODH assessed as ubiquinone reduction to 2,6-dichloroindophenol by spectrophotometric analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 317.39, ALogP 3.95, HBA 2, HBD 2, PSA 49.33, QED 0.75