lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)c(F)c1
InChIKey: VQDSYSHRRXTEOA-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 400.43, ALogP 3.09, HBA 5, HBD 2, PSA 70.39, QED 0.69
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: INMSGESUKZJUQI-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 466.54, ALogP 4.02, HBA 6, HBD 2, PSA 87.46, QED 0.41
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: IXGWLWZIGFRGDR-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.34, ALogP 4.12, HBA 5, HBD 2, PSA 70.39, QED 0.64
Compound (SMILES): O=C(O)Cc1ccc(C(=O)c2cccs2)s1
InChIKey: GXIVCKLEGLOTPH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 252.32, ALogP 2.67, HBA 4, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GNWHRHGTIBRNSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110 beta (unknown origin)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 397.44, ALogP 2.77, HBA 8, HBD 1, PSA 104.51, QED 0.5
Compound (SMILES): COc1ccccc1-n1c(CSc2ncnc3[nH]cnc23)nc2cccc(Cl)c2c1=O
InChIKey: UMMYTDJYDSTEMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110gamma
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 450.91, ALogP 4.01, HBA 8, HBD 1, PSA 98.58, QED 0.32
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: AUNMZFMPIXHYCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110beta
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 507.53, ALogP 4.28, HBA 9, HBD 2, PSA 124.74, QED 0.36
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: TYLTZPAGUBOPCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110beta
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 507.53, ALogP 4.28, HBA 9, HBD 2, PSA 124.74, QED 0.36
Compound (SMILES): Cl.NNCc1cccc(O)c1
InChIKey: QOXJWHAYYZUAHR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 138.17, ALogP 0.36, HBA 3, HBD 3, PSA 58.28, QED 0.41
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)cc1
InChIKey: SEPMEKJITYIWGF-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 398.89, ALogP 3.46, HBA 5, HBD 2, PSA 70.39, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIKey: XVQGXYKRBOLGFX-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.48, ALogP 2.41, HBA 5, HBD 2, PSA 79.36, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)n1c2ccccc2c2ccccc21
InChIKey: BJSNIBQSXKKSGB-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 453.55, ALogP 4.33, HBA 5, HBD 2, PSA 75.06, QED 0.43
Compound (SMILES): O=C(c1ccc(F)cc1)N(CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)c1ccc(F)cc1
InChIKey: WHRKLVVTDBQKSK-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 504.54, ALogP 4.23, HBA 5, HBD 1, PSA 78.41, QED 0.4
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GJBJSDBBRWPDBE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110beta
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 451.49, ALogP 2.12, HBA 9, HBD 2, PSA 124.74, QED 0.4
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCN(C)CC4)c4ncnc(N)c34)cc2s1
InChIKey: PROYLAOFEKHQGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110beta
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 564.68, ALogP 3.99, HBA 11, HBD 2, PSA 130.98, QED 0.32
Compound (SMILES): CN1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1
InChIKey: UNSGOTITAWKECZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110beta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 522.64, ALogP 3.62, HBA 11, HBD 2, PSA 127.9, QED 0.36
Compound (SMILES): CC(C)n1nc(C#Cc2cccnc2)c2c(N)ncnc21
InChIKey: NYVMTNNWZOHTJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110beta
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 278.32, ALogP 1.78, HBA 6, HBD 1, PSA 82.51, QED 0.69
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(O)c2)c2c(N)ncnc21
InChIKey: HFGDXJQGICLTIE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110beta
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 293.33, ALogP 2.09, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O
InChIKey: YREISLCRUMOYAY-IIPCNOPRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.41, ALogP 1.53, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.O=[N+]([O-])O
InChIKey: PRZXEPJJHQYOGF-GNAZCLTHSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccccc1N)C2
InChIKey: KZFDKINRISJFCO-APZTZJSISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.45, ALogP 4, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): Cl.NCC(=O)c1ccccc1
InChIKey: CVXGFPPAIUELDV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 135.17, ALogP 0.83, HBA 2, HBD 1, PSA 43.09, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)cc1
InChIKey: MGJVXHJJLUSUHL-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.48, ALogP 3.12, HBA 5, HBD 2, PSA 70.39, QED 0.72
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccco1
InChIKey: VINUTNSITPWXDD-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.41, ALogP 1.99, HBA 5, HBD 2, PSA 83.27, QED 0.73
Compound (SMILES): C=Cc1ccc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIKey: RXEMEYIKURNJLE-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 390.49, ALogP 3.04, HBA 4, HBD 2, PSA 70.13, QED 0.68
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc[nH]1
InChIKey: XDFGIRYIOADGQC-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 353.43, ALogP 1.72, HBA 4, HBD 3, PSA 85.92, QED 0.65
Compound (SMILES): COc1cc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc(OC)c1OC
InChIKey: WNYCYGCNORZQPH-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 454.53, ALogP 2.42, HBA 7, HBD 2, PSA 97.82, QED 0.54
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O)NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[PH](O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: VZXIHMMJDSBIEQ-LHSKIUOISA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from full-length rat recombinant IP3R1 expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 954.33, ALogP -7.31, HBA 21, HBD 19, PSA 544.23, QED 0.04
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O)OCCOCCOCCOCCOCCOCCOC(=O)NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[PH](O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: PAQMDIZSFMIAAJ-QQQHVOGSSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from full-length rat recombinant IP3R1 expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1262.66
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O)NCCO[C@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O[PH](O)(O)O)[C@H](O)[C@H]1OP(=O)(O)O
InChIKey: VZXIHMMJDSBIEQ-DZTSTRFFSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from full-length rat recombinant IP3R1 expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 954.33, ALogP -7.31, HBA 21, HBD 19, PSA 544.23, QED 0.04
Compound (SMILES): O=C(NCCO[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O[PH](O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: UEFBKOOXHRKKMH-GUSBONCTSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from full-length rat recombinant IP3R1 expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1114.29
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: LSLGFOPEQVZRFS-DOQYSHEDSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from full-length rat recombinant IP3R1 expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 7.82 nM (pChEMBL 8.109999656677246)
Descriptors: MW 712.38, ALogP -6.96, HBA 16, HBD 15, PSA 401.48, QED 0.06
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O)C12CC3CC(CC(C3)C1)C2
InChIKey: CHOSAADDMFDSAS-PNRLNZIISA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from full-length rat recombinant IP3R1 expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 7.62 nM (pChEMBL 8.119999885559082)
Descriptors: MW 625.39, ALogP -1.13, HBA 10, HBD 9, PSA 279.07, QED 0.1
Compound (SMILES): COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc(OC)c1
InChIKey: IKCRYIPVXLGUJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110beta
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.48, ALogP 4.33, HBA 7, HBD 2, PSA 102.44, QED 0.43
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2ccc3nccnc3c2)nc2c(c1=O)CCCC2
InChIKey: AXVDURNCPXUGDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110beta
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 473.56, ALogP 3.79, HBA 8, HBD 1, PSA 99, QED 0.34
Compound (SMILES): C[C@H](NC[C@H](O)CP(=O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: JGGVBBYJRQOPPA-BBRMVZONSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.31, ALogP 4.86, HBA 3, HBD 3, PSA 69.56, QED 0.54
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: ITAGWXHMZOIMAL-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 433.34, ALogP 3.7, HBA 4, HBD 2, PSA 70.13, QED 0.64
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccccc1Cl
InChIKey: LCMNFAJWKRBLFW-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 433.34, ALogP 3.7, HBA 4, HBD 2, PSA 70.13, QED 0.64
Compound (SMILES): O=C(CSc1ccccc1)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: DBVPQUXUULCVDM-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.54, ALogP 2.88, HBA 5, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: WBYNNXAAHMFJJC-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu-1 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 498.76, ALogP 6.56, HBA 4, HBD 2, PSA 70.13, QED 0.23
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)C[C@H](O)[C@H]1OP(=O)(O)O
InChIKey: GHYKQXTYUPPQMF-DSOBHZJASA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from full-length rat recombinant IP3R1 expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.09, ALogP -2.45, HBA 8, HBD 8, PSA 240.74, QED 0.21
Compound (SMILES): NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: GPBLFCGWVORRDU-ANBNMOMCSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from full-length rat recombinant IP3R1 expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 463.16, ALogP -3.5, HBA 10, HBD 9, PSA 275.99, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O
InChIKey: PJCVQVUIFZMEGA-WENCVOHMSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Increase in thermal stability of PDK1 by differential scanning fluorimetry
Measurement: EC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 3078.4
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(/N=N\c3ccc(NC(=O)COC[C@H]4NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C4=O)cc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: RCKLAOJYIUCSKW-PTEUMSKBSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin 18 assessed as reduction in calcineurin activity by protease coupled assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 2729.57
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(/N=N/c3ccc(NC(=O)COC[C@H]4NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C4=O)cc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: RCKLAOJYIUCSKW-DMSAQNSPSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin 18 assessed as reduction in calcineurin activity by protease coupled assay
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 2729.57
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(/N=N\c3ccccc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: CYAPGJRJAMPCRD-TYNLDAPASA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin 18 assessed as reduction in [33P]phosphatase activity of calcineurin by protease coupled assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1455.9
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: CYAPGJRJAMPCRD-RHXFXPMFSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to streptavidin-coupled biotin-labeled cyclophilin 18 assessed as reduction in [33P] phosphatase activity of calcineurin by protease coupled assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1455.9
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(N=Nc3ccc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: DRYOHQIGNKGEAS-STSUPSDUSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Inhibition of calcineurin-mediated NFAT activation in human Jurkat cells measured after 45 min of irradiation with 740 nm light by luciferase reporter gene assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1697.21
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(N=Nc3ccccc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: CYAPGJRJAMPCRD-FWAZYHQBSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Inhibition of calcineurin-mediated NFAT activation in human Jurkat cells measured after 45 min of irradiation with 740 nm light by luciferase reporter gene assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1455.9
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: PFPXIIGXRXHJNO-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 446.47, ALogP 2.86, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(CCN1CCC2(CC1)C(=O)NCN2c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: KIOMHAPZIAUVSW-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 551.47, ALogP 4.7, HBA 5, HBD 1, PSA 72.96, QED 0.45
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CC(=O)O)cc2)c(C)o1
InChIKey: XBMLNFAMHUBRHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.29, ALogP 2.78, HBA 3, HBD 2, PSA 79.54, QED 0.9
Compound (SMILES): CCCCCCCC(=O)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: NZIDKBFZBCJNNI-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu-1 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 386.54, ALogP 3.44, HBA 4, HBD 2, PSA 70.13, QED 0.61
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
Target: Histone acetyltransferase KAT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92993
Assay: Inhibition of recombinant Tip60 (1-513) expressed in Escherichia coli BL21 (DE3) by liquid scintillation
Measurement: IC50 = 82270 nM (pChEMBL 4.079999923706055)
Descriptors: MW 767.54, ALogP -1.67, HBA 18, HBD 10, PSA 346.56, QED 0.06
Compound (SMILES): CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
InChIKey: XLMALTXPSGQGBX-GCJKJVERSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.48, ALogP 4.28, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
InChIKey: MIFGOLAMNLSLGH-QOKNQOGYSA-N
Target: Calpain-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O14815
Assay: Inhibition of human recombinant mini-CAPN9 pre-incubated for 10 mins before calpain FRET peptide 5-FAM /QXL520 substrate addition by FLIPR assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 467.49, ALogP 1.03, HBA 7, HBD 3, PSA 139.9, QED 0.39
Compound (SMILES): CCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RIOYIVFVKHSLHF-CIVUBGFFSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv His-tagged FACL19 expressed in Escherichia coli
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 528.63, ALogP 1.33, HBA 12, HBD 4, PSA 191.78, QED 0.24
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21
InChIKey: RZRDQZQPTISYKY-JWXFUTCRSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A Y537A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 1978 nM (pChEMBL 5.699999809265137)
Descriptors: MW 200.19, ALogP -1.81, HBA 6, HBD 4, PSA 98.74, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CCc3ccccc3)cn21
InChIKey: MLRMIFDEZCZOAE-KBXIAJHMSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A Y537A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 304.35, ALogP -0.03, HBA 6, HBD 4, PSA 98.74, QED 0.64
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CNc3ccccc3)cn21
InChIKey: ADKWVGPRAQKVKB-MQYQWHSLSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A Y537A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 1536 nM (pChEMBL 5.809999942779541)
Descriptors: MW 305.33, ALogP -0.2, HBA 7, HBD 5, PSA 110.77, QED 0.53
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(COc3ccccc3)cn21
InChIKey: QPCZHWRIMMSVNT-MQYQWHSLSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A Y537A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 2653 nM (pChEMBL 5.579999923706055)
Descriptors: MW 306.32, ALogP -0.24, HBA 7, HBD 4, PSA 107.97, QED 0.62
Compound (SMILES): NCC/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZLIQDFHJGBHZAQ-JWXFUTCRSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A Y537A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 219.24, ALogP -3.61, HBA 6, HBD 6, PSA 131.33, QED 0.29
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1nnn[nH]1
InChIKey: DEOJDUHRJBKATO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 243.23, ALogP 0.04, HBA 5, HBD 1, PSA 91.84, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIKey: JKNUDHUHXMELIJ-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human CEM cells assessed as inhibition of viral infection
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.43, ALogP 5.01, HBA 5, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): CCC/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: LIWBMOANWHCHAN-NGJRWZKOSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A Y537A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 84050 nM (pChEMBL 4.079999923706055)
Descriptors: MW 218.25, ALogP -2.16, HBA 5, HBD 5, PSA 105.31, QED 0.37
Compound (SMILES): OC[C@H]1CNC(O)[C@@H](O)[C@@H]1O
InChIKey: BHOYFRIRWXBNHP-VRPWFDPXSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A Y537A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 19240 nM (pChEMBL 4.71999979019165)
Descriptors: MW 163.17, ALogP -2.76, HBA 5, HBD 5, PSA 92.95, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1)NO
InChIKey: KGDMFBRXTHKRPA-GRCJMCHGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 357.32, ALogP 1.09, HBA 7, HBD 6, PSA 151.48, QED 0.15
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1C(=O)Cc1ccccc1
InChIKey: YYAOCLJWLGXHIZ-CSKARUKUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 284.31, ALogP 1.97, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): C=C[C@@H](O)[C@@H]1O[C@H]1/C=C/[C@@H]1O[C@@H]1[C@@H](C)O
InChIKey: DLVJMFOLJOOWFS-VJIFSZOSSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 212.25, ALogP 0.01, HBA 4, HBD 2, PSA 65.52, QED 0.5
Compound (SMILES): OC[C@H]1N/C(=N/O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VBXHGXTYZGYTQG-SQOUGZDYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00722
Assay: Inhibition of Escherichia coli beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP -3.18, HBA 6, HBD 6, PSA 125.54, QED 0.19
Compound (SMILES): CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1
InChIKey: YALNUENQHAQXEA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.5, ALogP 4.55, HBA 5, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4cccc(F)c4)c3n2)CC1
InChIKey: KRCOMOOXOZSNAJ-AFARHQOCSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: Inhibition of Plasmodium falciparum CDPK1 measured after 2 hrs by luciferin based luminescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 528.64, ALogP 5.01, HBA 8, HBD 3, PSA 113.99, QED 0.32
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIKey: WLLKRNCIQXOQHG-YXQOSMAKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Activity of human HDAC8
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 706.86, ALogP 9.2, HBA 8, HBD 3, PSA 131.12, QED 0.07
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1
InChIKey: ISZNZKHCRKXXAU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.18, ALogP 2.86, HBA 2, HBD 5, PSA 83.79, QED 0.43
Compound (SMILES): C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIKey: SIGSPDASOTUPFS-XUDSTZEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.44, ALogP 3.66, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: PPAIMZHKIXDJRN-FMDGEEDCSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Cell-based ELISA Assay: The ELISA portion of the assay was performed in a black Maxisorp 96-well plate that was coated overnight at 4° C. with 100 uL/well of the cell lysate (1:10 dilution of the lysate with PBS containing protease inhibitors, phosphatase inhibitors, and PMSF). The following day the wells were washed 3 times with 300 uL/well of Wash buffer (Tris-buffered saline with 0.1% Tween 20). The wells were blocked with 100 ul/well Blocking buffer (Tris buffered saline w/0.05% Tween 20 and 2.5% Bovine serum albumin). Each well was then washed two times with 300 uL/well of wash buffer. The anti O-GlcNAc antibody RL-2 (Abeam, Cambridge, Mass.), diluted 1:1000 in blocking buffer, was added at 100 uL/well. The plate was sealed and incubated at 37° C. for 2 h with gentle shaking. The wells were then washed 3-times with 300 uL/well wash buffer. To detect the amount of RL-2 bound horse-radish peroxidase (HRP) conjugated goat anti-mouse secondary antibody (diluted 1:3000 in blocking buffer) was added at100 uL/well. The plate was incubated for 60 min at 37° C. with gentle shaking. Each well was then washed 3-times with 300 uL/well wash buffer. The detection reagent was added, 100 uL/well of Amplex Ultra RED reagent (prepared by adding 30 uL of 10 mM Amplex Ultra Red stock solution to 10 mL PBS with 18 uL 3% hydrogen peroxide, H2O2). The detection reaction was incubated for 15 minutes at room temperature and then read with excitation at 530 nm and emission at 590 nm.
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 248.3, ALogP -1.49, HBA 7, HBD 4, PSA 94.31, QED 0.48
Compound (SMILES): CC(=O)Nc1nc(C(=O)O)cs1
InChIKey: ZKINQVZUSLLCJY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 186.19, ALogP 0.8, HBA 4, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): O=C(O)c1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: BQKXFNQLZLSSEP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 238.25, ALogP 2.93, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): O=C(N1CCc2cc(O)ccc2C1)C(F)(F)F
InChIKey: QNFSENFVEFYGPS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 245.2, ALogP 1.84, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)O)s1
InChIKey: ABACPIACDWJIOD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 199.23, ALogP 0.87, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): N#Cc1ccsc1NC(=O)c1ccccn1
InChIKey: XNEHUAKGYXQSBF-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 229.26, ALogP 2.27, HBA 4, HBD 1, PSA 65.78, QED 0.86
Compound (SMILES): CC(C)[C@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C1=O)C(=O)OCc1ccccc1
InChIKey: AHKOKCMJYKTRIE-HWBMXIPRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 522.6, ALogP 1.07, HBA 7, HBD 3, PSA 147.9, QED 0.3
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)C1=O
InChIKey: OAASGJCKICMUFQ-QKDODKLFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 570.65, ALogP 1.66, HBA 7, HBD 3, PSA 147.9, QED 0.22
Compound (SMILES): Cc1[nH]c(C(C)(C)C)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: VICDGQQXZAXNJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 451.44, ALogP 4.87, HBA 3, HBD 2, PSA 51.37, QED 0.62
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)(C)C)n1C
InChIKey: XXOSGQBANRFRIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 465.47, ALogP 4.88, HBA 4, HBD 1, PSA 40.51, QED 0.62
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCNC(=O)c2cc(-c3ccccc3)n(C)c2C)CC1
InChIKey: GOUAXPYSARUMIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 451.01, ALogP 4.51, HBA 4, HBD 1, PSA 40.51, QED 0.6
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCNC(=O)c2cc(C(C)(C)C)n(C)c2C)CC1
InChIKey: IHYPNNNWGXNBMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 86.15 nM (pChEMBL 7.070000171661377)
Descriptors: MW 431.02, ALogP 4.14, HBA 4, HBD 1, PSA 40.51, QED 0.77
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)[C@@H](C)CC
InChIKey: JNHJWVLANSQMLI-HTFBEABMSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum PLM2 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys as substrate by spectrophotometry
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1066.4
Compound (SMILES): Nc1nc2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)ccnc2[nH]c1=O
InChIKey: MVSOGTJNNLEYMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 492.36, ALogP 4.63, HBA 6, HBD 4, PSA 135.02, QED 0.31
Compound (SMILES): Nc1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c2[nH]c1=O
InChIKey: XQJJBAPBHLSCNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 492.36, ALogP 4.63, HBA 6, HBD 4, PSA 135.02, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)c(=O)[nH]c23)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIKey: CBVGDIASWXSEGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 493.35, ALogP 4.34, HBA 5, HBD 4, PSA 128.97, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]nnc23)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIKey: OISATMRLNGVODY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 450.33, ALogP 5.09, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2cccc(Oc3ccnc4[nH]c(=O)cnc34)c2)n(-c2ccccc2)n1
InChIKey: MZEGKDWULPFKHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.53, ALogP 4.85, HBA 7, HBD 2, PSA 114.79, QED 0.37
Compound (SMILES): CN1CCN(c2cnc3c(Oc4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c(F)c4)ccnc3n2)CC1
InChIKey: FYJYZQYGCSFZQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 559.5, ALogP 5.51, HBA 7, HBD 2, PSA 95.51, QED 0.31
Compound (SMILES): CN1CCN(c2cnc3c(Oc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5ccccc5)c(F)c4)ccnc3n2)CC1
InChIKey: NOVHPHRYEJIURW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 595.68, ALogP 5.84, HBA 9, HBD 2, PSA 113.33, QED 0.25
Compound (SMILES): CN(C)c1cnc2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)ccnc2n1
InChIKey: WFBNCBPNWRADOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 504.42, ALogP 5.82, HBA 6, HBD 2, PSA 92.27, QED 0.33
Compound (SMILES): COc1cccc(-c2csc(N/N=C3\CCC(C)C3)n2)c1
InChIKey: FSEKITVXKFNDJP-QGOAFFKASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 231.02 nM (pChEMBL 6.639999866485596)
Descriptors: MW 301.42, ALogP 4.41, HBA 5, HBD 1, PSA 46.51, QED 0.85
Compound (SMILES): COc1cccc(-c2csc(N/N=C3\CCCC3C)n2)c1
InChIKey: UAXQOXUGCKIGGB-NBVRZTHBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 26.64 nM (pChEMBL 7.570000171661377)
Descriptors: MW 301.42, ALogP 4.41, HBA 5, HBD 1, PSA 46.51, QED 0.85
Compound (SMILES): COc1cccc(-c2csc(NN=C3CCCC3)n2)c1
InChIKey: ZSTWLRCEHZMNHH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 287.39, ALogP 4.16, HBA 5, HBD 1, PSA 46.51, QED 0.86