lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)Nc1ccc(OC)c(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c1
InChIKey: ROJNYKZWTOHRNU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 412.78, ALogP 3.34, HBA 4, HBD 4, PSA 108.56, QED 0.58
Compound (SMILES): COc1cc(-c2n[nH]c(C)n2)ccc1NC(=O)NC(=O)c1cc(F)c(F)cc1Cl
InChIKey: FDBILUGWWSRECX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.79, ALogP 3.68, HBA 5, HBD 3, PSA 109, QED 0.56
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1Cl)Nc1ccc(C(=O)O)cc1OC(F)(F)F
InChIKey: AGGUDLZHQHDPHV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.7, ALogP 4.04, HBA 4, HBD 3, PSA 104.73, QED 0.65
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1Cl)Nc1ccc(O)c(O)c1
InChIKey: QDEMMBFTFIHBQE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 324.69, ALogP 2.85, HBA 4, HBD 4, PSA 98.66, QED 0.5
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1ccc2cc[nH]c2c1
InChIKey: FSMUAKCRGWVIQV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 348.19, ALogP 4.44, HBA 2, HBD 3, PSA 73.99, QED 0.64
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1Cl)Nc1ccc2c(c1)NCCC2
InChIKey: XGMNIMNOWWRWSJ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 347.78, ALogP 3.8, HBA 3, HBD 3, PSA 70.23, QED 0.77
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1Cl)Nc1ccc(-c2nn[nH]n2)cc1Cl
InChIKey: CCAFTABFVHQSJG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 395.18, ALogP 3.27, HBA 5, HBD 3, PSA 112.66, QED 0.63
Compound (SMILES): COc1cc(C(N)=O)ccc1NC(=O)NC(=O)c1ccc(F)cc1Cl
InChIKey: RUXRAQIUUGFIFU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.75, ALogP 2.55, HBA 4, HBD 3, PSA 110.52, QED 0.77
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1Cl)Nc1ccc(-c2nn[nH]n2)cc1OC(F)(F)F
InChIKey: GXGPXHLFRSSJDZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.73, ALogP 3.52, HBA 6, HBD 3, PSA 121.89, QED 0.53
Compound (SMILES): CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1
InChIKey: NGOHTJBYABHJKF-UHFFFAOYSA-O
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit D816V type expressed in recombinant baculovirus
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 362.5, ALogP 4.43, HBA 2, HBD 2, PSA 43.14, QED 0.52
Compound (SMILES): COc1ccc(O)cc1NC(=O)NC(=O)c1ccc(F)cc1Cl
InChIKey: RFOBTYLRURSVJE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 338.72, ALogP 3.16, HBA 4, HBD 3, PSA 87.66, QED 0.8
Compound (SMILES): CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ncccc4c3cc12
InChIKey: QGAMUVOPYWEQSU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit D816V type expressed in recombinant baculovirus
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 361.49, ALogP 4.72, HBA 4, HBD 2, PSA 56.84, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(Cl)c(NC(=O)NC(=O)c2ccc(F)cc2Cl)c1
InChIKey: ASMLDEFBCSZPND-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 406.22, ALogP 2.74, HBA 4, HBD 3, PSA 118.36, QED 0.73
Compound (SMILES): Nc1cc(NC(=O)NC(=O)c2ccc(F)cc2Cl)ccc1C(=O)O
InChIKey: SFZAYPRJKCBSPL-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 351.72, ALogP 2.72, HBA 4, HBD 4, PSA 121.52, QED 0.63
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccc(Br)cc12
InChIKey: OSDDZVXUCKZOQA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit D816V type expressed in recombinant baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.21, ALogP 5.25, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: PCUIJRGTGPLOIY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.18, ALogP 3.87, HBA 5, HBD 2, PSA 110.57, QED 0.61
Compound (SMILES): O=C(NC(=O)c1ccccc1Cl)Nc1ccc(C(=O)O)cc1Cl
InChIKey: AWDOJDISIPZTPA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 353.16, ALogP 3.65, HBA 3, HBD 3, PSA 95.5, QED 0.78
Compound (SMILES): COc1ccc(N)cc1NC(=O)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: SWFNWXSBDKFFOR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 354.19, ALogP 3.55, HBA 4, HBD 3, PSA 93.45, QED 0.74
Compound (SMILES): CNC(=O)Nc1ccc(Cl)c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: KQYHIRPUBLSJIU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.66, ALogP 4.36, HBA 3, HBD 4, PSA 99.33, QED 0.6
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)NC(=O)c1ccccc1Cl
InChIKey: NUVRNODZLBUPKJ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 348.74, ALogP 3.01, HBA 4, HBD 3, PSA 104.73, QED 0.79
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: KPXKDNBIXCZJPW-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 383.19, ALogP 3.66, HBA 4, HBD 3, PSA 104.73, QED 0.75
Compound (SMILES): CNC(=O)c1ccc(Cl)c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: SQZAEYSNDQIFLQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.65, ALogP 3.97, HBA 3, HBD 3, PSA 87.3, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(OC)c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: PGEHQMRAHVLIDD-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.23, ALogP 3.32, HBA 4, HBD 3, PSA 96.53, QED 0.74
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(C(=O)O)cc1Cl
InChIKey: KLLAMTNGEPIHSI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 387.61, ALogP 4.31, HBA 3, HBD 3, PSA 95.5, QED 0.73
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)NC(=O)c1ccccc1F
InChIKey: OFNFJHDQPSWUFT-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 332.29, ALogP 2.49, HBA 4, HBD 3, PSA 104.73, QED 0.8
Compound (SMILES): CNC(=O)c1ccc(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c(OC)c1
InChIKey: BMIDVNYBPJOCBG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 396.23, ALogP 3.32, HBA 4, HBD 3, PSA 96.53, QED 0.74
Compound (SMILES): COc1cc(C(=O)O)c(O)cc1NC(=O)NC(=O)c1ccc(F)cc1Cl
InChIKey: OGQQBJREOAKVPS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.73, ALogP 2.85, HBA 5, HBD 4, PSA 124.96, QED 0.64
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)NC(=O)c1ccc(F)cc1Cl
InChIKey: PJOVCJSOUOTQQB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 366.73, ALogP 3.15, HBA 4, HBD 3, PSA 104.73, QED 0.77
Compound (SMILES): COc1cc(C(=O)O)c(O)cc1NC(=O)NC(=O)c1cc(F)c(F)cc1Cl
InChIKey: JPQDKFAREPPTSY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.72, ALogP 2.99, HBA 5, HBD 4, PSA 124.96, QED 0.58
Compound (SMILES): COc1cc(CO)ccc1NC(=O)NC(=O)c1ccc(F)cc1Cl
InChIKey: HBQINHWNGBKUPH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 352.75, ALogP 2.94, HBA 4, HBD 3, PSA 87.66, QED 0.79
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1Cl)Nc1ccc(C(=O)O)cc1Cl
InChIKey: OKSQDPONJDZBIN-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.15, ALogP 3.79, HBA 3, HBD 3, PSA 95.5, QED 0.77
Compound (SMILES): COC(=O)c1ccc(NC(=O)NC(=O)c2ccccc2F)c(OC)c1
InChIKey: GLTZMFHKZSZHLQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 346.31, ALogP 2.58, HBA 5, HBD 2, PSA 93.73, QED 0.83
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)NC(=O)c1ccccc1Br
InChIKey: QRQBZQJNBMQEPS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.19, ALogP 3.12, HBA 4, HBD 3, PSA 104.73, QED 0.74
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1cccc(O)c1
InChIKey: HODRMSUZSONZDK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 325.15, ALogP 3.66, HBA 3, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): COc1ccc(O)cc1NC(=O)NC(=O)c1ccccc1Cl
InChIKey: PADDSHFPVSZIJT-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 320.73, ALogP 3.02, HBA 4, HBD 3, PSA 87.66, QED 0.81
Compound (SMILES): O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(O)c(C(=O)O)cc1Cl
InChIKey: UDJXVWYHIMZPSV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.14, ALogP 3.64, HBA 4, HBD 4, PSA 115.73, QED 0.58
Compound (SMILES): O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(C(=O)O)cc1OCC(F)(F)F
InChIKey: DIYXVTMYNZRLMZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 452.72, ALogP 4.22, HBA 4, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(C(=O)O)cc1
InChIKey: RSROBXJCWWEKJC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.16, ALogP 3.65, HBA 3, HBD 3, PSA 95.5, QED 0.78
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(C(=O)O)c(O)c1
InChIKey: ZLDPDTMFPVHARH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 369.16, ALogP 3.36, HBA 4, HBD 4, PSA 115.73, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(Cl)c(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c1
InChIKey: BHYKCBYITJXWAR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.18, ALogP 4.19, HBA 3, HBD 3, PSA 87.3, QED 0.67
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(=O)NC(=O)c1cc(F)c(F)cc1Cl
InChIKey: WCOPZDRZXARDTL-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.76, ALogP 3.55, HBA 4, HBD 3, PSA 96.53, QED 0.69
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIKey: NCUVDYUSQOEZTJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 447.48, ALogP 5.53, HBA 4, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KJHLVJFPNIRQQD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity towards human DP receptor expressed in CHO cells
Measurement: Ki = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 381.81, ALogP 3.61, HBA 4, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): N#C[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-ZDUSSCGKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): C[C@]12CCC3C(CC[C@H]4C=CCC[C@]34C)C1CCC2=O
InChIKey: RJWNCDOWHNLVPF-BOCZYFFZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition constant against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 272.43, ALogP 4.76, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CCC1C2CC[C@]2(C)OC(=O)CCC12
InChIKey: ZSHUZIXPVHUHIT-FWMAMRLESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition constant against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 318.41, ALogP 3.7, HBA 4, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)c1nnnn1CCCCC(=O)NCCCOCCOCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)[O-])nc1.[Na+]
InChIKey: SELYUKARPPFNBW-MMETXUHKSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against human leukotriene B4 receptor using competing agent [111In]-(17)] as radioligand in pH 7.2 buffer, for 1 hr at 37 degree C; (n=2)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1019.24
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(-c3ccccc3N)o2)cc1
InChIKey: ORSLEBNPFFMHND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 293.37, ALogP 4.28, HBA 4, HBD 1, PSA 64.94, QED 0.72
Compound (SMILES): Clc1ccc(-n2cncn2)c(Cc2nc3c(NCCC4CCCCN4Cc4ccccc4)nccc3o2)c1
InChIKey: ANKIJLVYTUKGJM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 528.06, ALogP 5.9, HBA 8, HBD 1, PSA 84.9, QED 0.26
Compound (SMILES): CCOC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
InChIKey: UNIOGIZCWAGOKV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 524.03, ALogP 4.27, HBA 10, HBD 1, PSA 111.2, QED 0.3
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ncc([N+](=O)[O-])s3)ccc2o1
InChIKey: FMVGVBQNUFKJOR-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 386.48, ALogP 4.44, HBA 7, HBD 1, PSA 84.44, QED 0.48
Compound (SMILES): FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)c1ccccn1
InChIKey: QLPNTZLPNDVFJT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 433.42, ALogP 3.99, HBA 8, HBD 1, PSA 94.55, QED 0.41
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3cc(C#N)nc(C#N)c3)ccc2o1
InChIKey: UFYKEIQZMJXXNM-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 385.47, ALogP 4.21, HBA 6, HBD 1, PSA 88.88, QED 0.68
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1cccs1
InChIKey: GVMGFZJINUTVNQ-LROBGIAVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 368.5, ALogP 3.93, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ccc(C(=O)C(F)(F)F)cc3)ccc2o1
InChIKey: OWXQFZDEEHZHGI-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 430.47, ALogP 5.82, HBA 4, HBD 1, PSA 45.48, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: UQQQVGZCKOVSIT-LVSCSGSUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 753.75, ALogP -2.32, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCCC(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C1
InChIKey: CYWXKYZOADUMHT-PKHOQOIBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 755.76, ALogP -1.92, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3cncnc3)ccc2o1
InChIKey: UURUUFRIJBZCTM-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 336.44, ALogP 3.86, HBA 5, HBD 1, PSA 54.19, QED 0.74
Compound (SMILES): O=C(O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
InChIKey: PFCOFKBCTGBATD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 495.97, ALogP 3.79, HBA 9, HBD 2, PSA 122.2, QED 0.36
Compound (SMILES): FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1
InChIKey: VVIXJWUFBQIKGT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 467.87, ALogP 4.65, HBA 8, HBD 1, PSA 94.55, QED 0.37
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: KIDMMWCQWSLXGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 294.4, ALogP 3.52, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CNCCCCC1Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: CJVNIBWRWXJTAF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 308.42, ALogP 3.91, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3cccc(C#N)c3)ccc2o1
InChIKey: JYILQCIUBRLUII-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 359.47, ALogP 4.94, HBA 4, HBD 1, PSA 52.2, QED 0.68
Compound (SMILES): OCCN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
InChIKey: ZKPKJBOKOMILAA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 481.99, ALogP 3.7, HBA 9, HBD 2, PSA 105.13, QED 0.37
Compound (SMILES): Cc1cc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc2c(NCC(F)(F)c2ccccn2)n1
InChIKey: MPSGQHXXALMTIC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 481.89, ALogP 4.96, HBA 8, HBD 1, PSA 94.55, QED 0.35
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2cccc(F)c2)C1=O
InChIKey: FQUMMDVLHAIHNA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 312.39, ALogP 3.66, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2cccc(Cl)c2)C1=O
InChIKey: SVXFDINGBNILGI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 328.84, ALogP 4.18, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ccc(Cl)nn3)ccc2o1
InChIKey: SFPZZAHVVRDDMP-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 370.88, ALogP 4.52, HBA 5, HBD 1, PSA 54.19, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3nccnc3C#N)ccc2o1
InChIKey: UDAROGLPLYMLGV-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.45, ALogP 3.73, HBA 6, HBD 1, PSA 77.98, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CCc1ccccc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1
InChIKey: PMOPEUBCXAQQOA-YCQMHQQFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 832.89, ALogP 2.26, HBA 8, HBD 7, PSA 246.56, QED 0.08
Compound (SMILES): FC(F)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
InChIKey: RSJYFASOCLFHRR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 501.97, ALogP 4.97, HBA 8, HBD 1, PSA 84.9, QED 0.35
Compound (SMILES): Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2ccccn2)n1
InChIKey: PIAZOALCQHNNTA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 414.84, ALogP 5.37, HBA 5, HBD 1, PSA 63.84, QED 0.46
Compound (SMILES): CNCCC1Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: VROMWSWPRNOJJN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 280.37, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1cc(-c2csc3ncnc(N)c23)ccc1NC(=O)Nc1cccc(C)c1
InChIKey: RGUYCALMJCWDEH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 405.48, ALogP 4.9, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3c(c2)CCC2Sc4ncnc(N)c4C32)c1
InChIKey: JEYRDAZJCFJWJF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibitory concentration against FLT3 with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 403.51, ALogP 4.56, HBA 5, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): FC(F)(F)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
InChIKey: GFXFOCFFDUYUAQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 519.96, ALogP 5.27, HBA 8, HBD 1, PSA 84.9, QED 0.34
Compound (SMILES): [O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3cccc(Cl)c3)nc12
InChIKey: DCIWCRNLCDDMQZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.82, ALogP 4.3, HBA 5, HBD 1, PSA 77.89, QED 0.37
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: SSKVWZRSAZVBCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Cellular inhibition of VEGF induced human KDR phosphorylation in 3T3 murine fibroblasts
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 443.45, ALogP 5.91, HBA 5, HBD 3, PSA 92.93, QED 0.37
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: BRGHVDKITCZGNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Cellular inhibition of VEGF induced human KDR phosphorylation in 3T3 murine fibroblasts
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 407.47, ALogP 5.34, HBA 5, HBD 3, PSA 92.93, QED 0.43
Compound (SMILES): CCc1cnc(NCc2ccc3oc(CCN4CCC[C@H]4C)cc3c2)nc1
InChIKey: MTTLBWDCTWVYKK-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 364.49, ALogP 4.42, HBA 5, HBD 1, PSA 54.19, QED 0.67
Compound (SMILES): FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cncn3)nc12)C1CCCCN1
InChIKey: YRSRRAAXPPLRKW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 438.48, ALogP 4.19, HBA 7, HBD 2, PSA 80.8, QED 0.45
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ncccc3[N+](=O)[O-])ccc2o1
InChIKey: JGEZUVQRDLSMME-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 380.45, ALogP 4.37, HBA 6, HBD 1, PSA 84.44, QED 0.48
Compound (SMILES): CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: RRDYFNCNBSDAMX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Cellular inhibition of VEGF induced human KDR phosphorylation in 3T3 murine fibroblasts
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.48, ALogP 6.17, HBA 5, HBD 3, PSA 92.93, QED 0.34
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3cnccn3)ccc2o1
InChIKey: JFYPHMTWSNCWID-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 336.44, ALogP 3.86, HBA 5, HBD 1, PSA 54.19, QED 0.74
Compound (SMILES): FC(F)(CNc1nccc2oc(Cc3cccc(Cl)c3)nc12)C1CCCCN1
InChIKey: FQFUSWODGXTQQH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.86, ALogP 4.66, HBA 5, HBD 2, PSA 62.98, QED 0.62
Compound (SMILES): Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1
InChIKey: ZCMMWOVFLLUFDU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.84, ALogP 4.61, HBA 5, HBD 1, PSA 77.89, QED 0.36
Compound (SMILES): Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCCC2CCCCN2)n1
InChIKey: DKOQLRVNWZHTGN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 384.91, ALogP 4.72, HBA 5, HBD 2, PSA 62.98, QED 0.64
Compound (SMILES): Nc1ncnc2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: WALBWDUVJYSLBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Cellular inhibition of VEGF induced human KDR phosphorylation in 3T3 murine fibroblasts
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.88, ALogP 5.24, HBA 5, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)C1CCCCN1
InChIKey: VYJOAYZRCNHDNG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.47, ALogP 3.58, HBA 8, HBD 2, PSA 93.69, QED 0.45
Compound (SMILES): [O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3N3CN=CN3)nc12
InChIKey: QGNIEHVRQPFGKU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 451.44, ALogP 2.96, HBA 8, HBD 2, PSA 105.52, QED 0.33
Compound (SMILES): Cc1cc2oc(Cc3ccccc3-n3cncn3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1
InChIKey: SEULIANDYJKOAE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 463.45, ALogP 3.54, HBA 8, HBD 1, PSA 108.6, QED 0.29
Compound (SMILES): CCOC(Cc1ccc(OCCN(C)C2=Nc3ccccc3Sc3ccccc32)cc1)C(=O)O
InChIKey: MEXSIUKPEDTXMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma
Measurement: Kd = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 476.6, ALogP 5.27, HBA 6, HBD 1, PSA 71.36, QED 0.45
Compound (SMILES): FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12)C1CCCCN1
InChIKey: AWDJYEYUDBHRRD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.46, ALogP 2.98, HBA 9, HBD 2, PSA 106.58, QED 0.45
Compound (SMILES): [O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12
InChIKey: FUBQFHITWDEUOJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 450.41, ALogP 2.63, HBA 9, HBD 1, PSA 121.49, QED 0.3
Compound (SMILES): CC(Cc1ccccc1)(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: ZXONOFTUKAERMX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 290.75, ALogP 3.8, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1
InChIKey: KEWCBOBJEQHYIV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 473.92, ALogP 4.24, HBA 8, HBD 2, PSA 93.69, QED 0.41
Compound (SMILES): C/C=C/OC(=O)CC1=CCCCCC1=O
InChIKey: XOLKQCNAJATFBV-KRXBUXKQSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibitory concentration against GSTP1-1 over-expressed in MCF-7piGST cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 208.26, ALogP 2.52, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NCc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIKey: WGDIKDUTUBOTFY-LTLCPEALSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II receptor, type 2 in pig uterus myometrium using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 1.5 hr at 25 degree C
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 910, ALogP -0.19, HBA 11, HBD 11, PSA 350.64, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIKey: CMAVZZBTDLNPCF-JWWLOPLXSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II receptor, type 2 in pig uterus myometrium using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 1.5 hr at 25 degree C
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1009.13
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIKey: KONOAYSEVHPZMY-XYPUQJIVSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II receptor, type 2 in pig uterus myometrium using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 1.5 hr at 25 degree C
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 895.97, ALogP 0.13, HBA 11, HBD 11, PSA 350.64, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIKey: RTLACNATCIDGRQ-ZYWZKTPASA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II receptor, type 2 in pig uterus myometrium using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 1.5 hr at 25 degree C
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 995.11, ALogP 0.27, HBA 12, HBD 12, PSA 379.74, QED 0.02
Compound (SMILES): c1ccc(-n2cnnn2)c(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1
InChIKey: NEEBGCAKJPDPFV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 404.48, ALogP 2.73, HBA 9, HBD 2, PSA 106.58, QED 0.48
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ncccn3)ccc2o1
InChIKey: DPPGXMCFGNQFLA-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 336.44, ALogP 3.86, HBA 5, HBD 1, PSA 54.19, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ccccc3[N+](=O)[O-])ccc2o1
InChIKey: PDXIFJXPEJAFEK-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 379.46, ALogP 4.98, HBA 5, HBD 1, PSA 71.55, QED 0.46
Compound (SMILES): Clc1cccc(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1
InChIKey: KBJGRHGRZYRRHG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.88, ALogP 4.41, HBA 5, HBD 2, PSA 62.98, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ncc([N+](=O)[O-])cc3[N+](=O)[O-])ccc2o1
InChIKey: XUJDKFIEXNZSEL-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 425.45, ALogP 4.28, HBA 8, HBD 1, PSA 127.58, QED 0.42
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C1CCc2ccccc2N1c1ccccc1
InChIKey: RNBJISATPAUHAD-KEKNWZKVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 362.47, ALogP 3.78, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)OC1CN2CCC1CC2
InChIKey: FVIWHTVYXWHHSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 336.43, ALogP 3.6, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ncc(Br)cn3)ccc2o1
InChIKey: QAQUPWNQCHYROD-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.34, ALogP 4.62, HBA 5, HBD 1, PSA 54.19, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)NO
InChIKey: VNUHFKHIYWNVCQ-VQHVLOKHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibitory concentration against histone deacetylase 4
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 322.32, ALogP 2, HBA 4, HBD 2, PSA 86.71, QED 0.39