lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)n1nc(C#Cc2cccnc2)c2c(N)ncnc21
InChIKey: NYVMTNNWZOHTJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
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: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 7415 nM (pChEMBL 5.130000114440918)
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 GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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 GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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 GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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 GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
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 rat recombinant IP3R1 binding core residue (224-604) expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
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 rat recombinant IP3R1 binding core residue (224-604) expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
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 rat recombinant IP3R1 binding core residue (224-604) expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
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 rat recombinant IP3R1 binding core residue (224-604) expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
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 rat recombinant IP3R1 binding core residue (224-604) expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.33 nM (pChEMBL 9.479999542236328)
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 rat recombinant IP3R1 binding core residue (224-604) expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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: 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 = 31622.78 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 GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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 GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
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): 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 rat recombinant IP3R1 binding core residue (224-604) expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.22 nM (pChEMBL 9.65999984741211)
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 rat recombinant IP3R1 binding core residue (224-604) expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 463.16, ALogP -3.5, HBA 10, HBD 9, PSA 275.99, QED 0.15
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: 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 = 140 nM (pChEMBL 6.849999904632568)
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=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 streptavidin-coupled NFAT activation in human Jurkat cells measured after 45 min of irradiation with 740 nm light by luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1697.21
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 GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 551.47, ALogP 4.7, HBA 5, HBD 1, PSA 72.96, QED 0.45
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 KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF HAT domain (493-658) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 41910 nM (pChEMBL 4.380000114440918)
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: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
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): 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: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
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: Alpha-1,2-mannosidase (BT_2199) (SINGLE PROTEIN), Bacteroides thetaiotaomicron
UniProt: Q8A5N9
Assay: Inhibition of Bacteroides thetaiotaomicron GH92 alpha-mannosidase 2199 assessed as reduction of mannose release using 4NP-mannopyranoside substrate
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
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 W395A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 46960 nM (pChEMBL 4.329999923706055)
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 W645A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 68050 nM (pChEMBL 4.170000076293945)
Descriptors: MW 305.33, ALogP -0.2, HBA 7, HBD 5, PSA 110.77, QED 0.53
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 N461A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 13180 nM (pChEMBL 4.880000114440918)
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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.23, ALogP 0.04, HBA 5, HBD 1, PSA 91.84, QED 0.77
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 W395A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 40790 nM (pChEMBL 4.389999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 284.31, ALogP 1.97, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): OC[C@H]1N/C(=N/O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VBXHGXTYZGYTQG-SQOUGZDYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 5.2 after 30 mins by fluorometric analysis
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 421.5, ALogP 4.55, HBA 5, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1
InChIKey: ISZNZKHCRKXXAU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
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: Inhibition of recombinant human OGA expressed in Escherichia coli assessed as inhibitory constant using 4-MUGlcNAc as substrate incubated for 20 mins by fluorescence based assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 248.3, ALogP -1.49, HBA 7, HBD 4, PSA 94.31, QED 0.48
Compound (SMILES): O=C(O)c1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: BQKXFNQLZLSSEP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
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: Displacement of [3H]estradiol from human ERalpha ligand binding domain expressed in Escherichia coli BL21 (DE3)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 245.2, ALogP 1.84, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): N#Cc1ccsc1NC(=O)c1ccccn1
InChIKey: XNEHUAKGYXQSBF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 229.26, ALogP 2.27, HBA 4, HBD 1, PSA 65.78, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(OC)c2)cc1
InChIKey: JVSYKMQEVJDAIF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.29, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1cccc(NC(=O)c2ccco2)c1
InChIKey: ARJHLCDDEHJQRC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 217.22, ALogP 2.54, HBA 3, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)cc2)cc1
InChIKey: ZVMFHSKXFRTBIG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)c2ccc(OC)cc2)cc1
InChIKey: QHJITBHWXMRQAX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 257.29, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2C)c(OC)c1
InChIKey: VNZNUPVNALOWSG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.32, ALogP 3.26, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): O=C1NC(=O)/C(=C2/C(=O)Nc3ccccc32)S1
InChIKey: SKRVRVSQHUZLBW-FPLPWBNLSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.25, ALogP 1.33, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: AGWCBNJDPXUGEN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 271.32, ALogP 3.26, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1
InChIKey: CFFUCEHTAUTSAT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): N[C@@H](Cc1c(F)cc(O)cc1F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: ZTUUPZLTZQOFHG-URXFXBBRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig small intestine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.53, ALogP 2.69, HBA 5, HBD 4, PSA 124.34, QED 0.32
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: JKXJJLHYGBYWBT-URXFXBBRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig small intestine
Measurement: IC50 = 4216 nM (pChEMBL 5.380000114440918)
Descriptors: MW 469.55, ALogP 2.41, HBA 5, HBD 4, PSA 124.34, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
InChIKey: UYLUQCREUVDEDF-RWVHMXOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig small intestine
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 974.13, ALogP -0.22, HBA 12, HBD 12, PSA 350.57, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c(F)cc(O)cc1F)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: BBXVKTVPOYINAV-PJJOLMOESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig small intestine
Measurement: IC50 = 3559 nM (pChEMBL 5.449999809265137)
Descriptors: MW 982.05, ALogP -0.56, HBA 12, HBD 12, PSA 350.57, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNCc1ccccc1)C(=O)O
InChIKey: JSIHJYXAUYNRRM-CHQNGUEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor in Hartley guinea pig small intestine
Measurement: Kd = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 586.73, ALogP 3.36, HBA 6, HBD 5, PSA 144.99, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PVNAJCHBKOKIIB-KKYBWPPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DPDPE from rat mu opioid receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1267.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PVNAJCHBKOKIIB-BHXQQXLMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P frome human NK1 receptor
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1267.43
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DKZNWZVQLFXZER-YRMIJQASSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P frome human NK1 receptor
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1477.71
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DKZNWZVQLFXZER-JHOFKJSISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P frome human NK1 receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1477.71
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N(C)C
InChIKey: MDTMCHLPEWCDEO-SFTDATJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor in Hartley guinea pig small intestine
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.49, ALogP 2.52, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)N2C/C=C/CF
InChIKey: XZWRXMFAFBSAJC-OWANBTPYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 331.43, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C
InChIKey: AULLUGALUBVBDD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Activity at methyl transferase activity SET7/9 by enzyme coupled S-adenocylehomocystein detection assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.7, ALogP 2.24, HBA 10, HBD 1, PSA 78.46, QED 0.45
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MCMMCRYPQBNCPH-ZQRMPTRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(N)=O)N(C)C
InChIKey: MTUOGMXYYQVUNR-SFTDATJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor in Hartley guinea pig small intestine
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.5, ALogP 1.92, HBA 4, HBD 2, PSA 86.87, QED 0.81
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O
InChIKey: PRMWGUBFXWROHD-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-4 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluorescence imaging plate reader method
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 349.39, ALogP 4.44, HBA 4, HBD 0, PSA 58.68, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)n(-c2ccccc2)n1
InChIKey: XJBQSGXAJXTXAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.6, ALogP 6.39, HBA 7, HBD 3, PSA 126.82, QED 0.23
Compound (SMILES): Cc1nc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c4ccccc34)ccnc2[nH]c1=O
InChIKey: GWOFQUMBWYKHFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 559.63, ALogP 6.7, HBA 7, HBD 3, PSA 126.82, QED 0.22
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)cc1
InChIKey: SMWGCUOXWXYZPF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 559.63, ALogP 6.7, HBA 7, HBD 3, PSA 126.82, QED 0.22
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)c(C)nc34)c3ccccc23)cc1
InChIKey: YMXZIONZPMRKQD-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 573.66, ALogP 7.01, HBA 7, HBD 3, PSA 126.82, QED 0.2
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: SZNYUUZOQHNEKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl G250E mutant
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 547.54, ALogP 6.08, HBA 6, HBD 2, PSA 103.35, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3ccccc3)nc2N(C)C1=O
InChIKey: JWXZQEPPXRGVKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl E255V mutant
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 532.53, ALogP 6.38, HBA 5, HBD 2, PSA 90.46, QED 0.31
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)N(C)CCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: IEWFOUIWCVNBEV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] astemizole from human recombinant ERG channel expressed in HEK293 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 486.7, ALogP 5.77, HBA 4, HBD 0, PSA 31.72, QED 0.38
Compound (SMILES): Cc1c(C(=O)N(C)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
InChIKey: XEIRMWXVTBJAKS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] astemizole from human recombinant ERG channel expressed in HEK293 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 499.49, ALogP 5.59, HBA 4, HBD 0, PSA 31.72, QED 0.42
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RXZBMPWDPOLZGW-XMRMVWPWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 837.06, ALogP 2.21, HBA 17, HBD 5, PSA 216.89, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: LMXOHSDXUQEUSF-YECHIGJVSA-N
Target: Thiopurine S-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P51580
Assay: Binding affinity to thiopurine methyltransferase (unknown origin) by NMR analysis
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP -2.06, HBA 11, HBD 6, PSA 208.65, QED 0.31
Compound (SMILES): NCCNCCCNCCN
InChIKey: UWMHHZFHBCYGCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 160.26, ALogP -1.53, HBA 4, HBD 4, PSA 76.1, QED 0.33
Compound (SMILES): CN(C)CCN(C)CCN(C)CCN(C)C
InChIKey: DWFKOMDBEKIATP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 230.4, ALogP -0.03, HBA 4, HBD 0, PSA 12.96, QED 0.55
Compound (SMILES): NCCNc1cccc2ccccc12
InChIKey: NULAJYZBOLVQPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration method
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 186.26, ALogP 2.21, HBA 2, HBD 2, PSA 38.05, QED 0.77
Compound (SMILES): COc1cc(OC)c(C2CCN(C)C2CO)c(O)c1-c1cc(-c2ccccc2Cl)[nH]n1
InChIKey: QOSFZNMAGBGKDS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase assessed as oxidation of L-DOPA
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 443.93, ALogP 3.9, HBA 6, HBD 3, PSA 90.84, QED 0.53
Compound (SMILES): COc1cc(OC)c(C2CCN(C)C2CO)c(O)c1-c1cc(-c2ccc([N+](=O)[O-])cc2Cl)[nH]n1
InChIKey: WZUZZJOQIBQWOW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase assessed as oxidation of L-DOPA
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 488.93, ALogP 3.81, HBA 8, HBD 3, PSA 133.98, QED 0.34
Compound (SMILES): O=C(NCCCNCCCCNCCCNC(=O)C(F)(F)F)C(F)(F)F
InChIKey: RYJYHDWBXOJJKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration method
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.36, ALogP 1.08, HBA 4, HBD 4, PSA 82.26, QED 0.28
Compound (SMILES): O=C1C(Cl)=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)c2ccccc21
InChIKey: QRPKNPKHGNUFGK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.88, ALogP 3.82, HBA 6, HBD 2, PSA 105.23, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(-c3c(OC)cc(OC)c(C4CCN(C)C4CO)c3O)n[nH]2)c(OC)c1
InChIKey: LIIRKJMRPQGWKE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase assessed as oxidation of L-DOPA
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 469.54, ALogP 3.26, HBA 8, HBD 3, PSA 109.3, QED 0.46
Compound (SMILES): CC(=O)NCCNc1cccc2ccccc12
InChIKey: HZYHRPXUOHTHQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 228.29, ALogP 2.39, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccnc3)cc2C1
InChIKey: JYFFQMUEOPGGBU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 2.54, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccnc3F)cc2C1
InChIKey: IYSOHQIRVSYPNJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccc(F)nc3)cc2C1
InChIKey: QXQSUBKWSHMXDP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc(OC)c2)c1
InChIKey: CEMSMUYIQPCAOH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COc1cc(OC)c(C2CCN(C)C2CO)c(O)c1-c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: LFGATCGYVQHAHD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase assessed as oxidation of L-DOPA
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.48, ALogP 3.39, HBA 6, HBD 3, PSA 90.84, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)c(C)n1
InChIKey: SAJCBJSFCCCGCI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.48, ALogP 3.16, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cncc(C#N)c3)cc2C1
InChIKey: KGEABTFMCTZXTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 2.42, HBA 4, HBD 1, PSA 82.85, QED 0.93
Compound (SMILES): Cc1ccncc1-c1ccc2c(c1)CC(NS(=O)(=O)C(C)C)C2
InChIKey: SZKJWXCCFDRJTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)cn1
InChIKey: OCJKHBCJMIOPJS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)nc3)cc2C1
InChIKey: QXQSUBKWSHMXDP-INIZCTEOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): NC(=O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c(C(F)(F)F)c1
InChIKey: YPYYPOYQUMYMKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 479.34, ALogP 4.36, HBA 7, HBD 2, PSA 119.57, QED 0.42