lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIKey: DJKGDNKYTKCJKD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.84, ALogP 3.23, HBA 2, HBD 2, PSA 74.6, QED 0.71
Compound (SMILES): O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C1c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: ABKDQIYZBHXIDA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 649.91, ALogP 7.13, HBA 4, HBD 3, PSA 86.99, QED 0.16
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: FBGLPECKCFZJFU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 522.73, ALogP 6.56, HBA 3, HBD 0, PSA 32.78, QED 0.28
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: DFBYKWKCUIKCPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.71, ALogP 6.63, HBA 3, HBD 0, PSA 32.78, QED 0.3
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: TZZKWSLLNPOOCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 494.72, ALogP 6.99, HBA 3, HBD 0, PSA 15.71, QED 0.28
Compound (SMILES): CN(CCCC12CCC(c3ccccc31)c1ccccc12)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: AQQFXOLTZFTABW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 508.75, ALogP 7.38, HBA 3, HBD 0, PSA 15.71, QED 0.25
Compound (SMILES): CN(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: UCQNMJXTWOYVNH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 536.19, ALogP 7.72, HBA 5, HBD 0, PSA 18.95, QED 0.23
Compound (SMILES): CN(CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: DSRXHDAICZGTCK-ORBVJSQLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 533.18, ALogP 8.01, HBA 4, HBD 0, PSA 15.71, QED 0.19
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC1)c1ccccc1N2
InChIKey: CILDROBPHGWMGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 544.14, ALogP 6.55, HBA 6, HBD 1, PSA 43.34, QED 0.34
Compound (SMILES): O=C(OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: OXJGPZFAZUEPIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 682.85, ALogP 7.43, HBA 8, HBD 0, PSA 48.49, QED 0.14
Compound (SMILES): C[C@H]1C2Cc3cc4nc[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: UOWGKJIQQSGDIA-NNZWLKQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 295.43, ALogP 3.5, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIKey: DGJZJCIAWLMRBY-ZHZULCJRSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza replication
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 413.9, ALogP 4.26, HBA 4, HBD 2, PSA 77.84, QED 0.52
Compound (SMILES): Cc1nc2cc3c(cc2[nH]1)[C@@]1(C)CCN(CC2CC2)C(C3)[C@@H]1C
InChIKey: PVOGJENIZFDIAO-BFKPJKFSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 309.46, ALogP 3.81, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): C[C@H]1C2Cc3ccc4[nH]nnc4c3[C@@]1(C)CCN2CC1CC1
InChIKey: CZRWDWGQXCPHDZ-DQMVDXCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 296.42, ALogP 2.89, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Cl)n3)c2)c1
InChIKey: OIANGKGOYKDGQV-AWEZNQCLSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: Kd = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 366.85, ALogP 4.86, HBA 4, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc1
InChIKey: RNDGTSGYNDTFOA-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 402.43, ALogP 3.19, HBA 5, HBD 4, PSA 131.11, QED 0.29
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc1F
InChIKey: GHQKYJKUIMNJCW-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 420.42, ALogP 3.33, HBA 5, HBD 4, PSA 131.11, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2)o1
InChIKey: CUHPRPSWISMFMH-MDWZMJQESA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 290.3, ALogP 2.51, HBA 5, HBD 2, PSA 92.7, QED 0.39
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)c(F)c1
InChIKey: PEPDHHDQCCNILN-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 420.42, ALogP 3.33, HBA 5, HBD 4, PSA 131.11, QED 0.28
Compound (SMILES): CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)COP(=O)(O)O)n2)cc1
InChIKey: JJPKCGYTCKVOEU-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 425.47, ALogP 4.1, HBA 5, HBD 4, PSA 130.69, QED 0.28
Compound (SMILES): CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)COP(=O)(O)O)n2)cc1F
InChIKey: IJFAOCYEADEWAV-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 443.46, ALogP 4.24, HBA 5, HBD 4, PSA 130.69, QED 0.27
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccncc1
InChIKey: QTSMTVDWAMIJBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 at IC90 concentration by ATP based competition assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.38, ALogP 4.42, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1
InChIKey: MOFIOVCNCFPDJY-LBPRGKRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antiandrogenic activity in human MDA-MB-453 cells expressing androgen receptor assessed as inhibition of DHT-induced androgen-dependent transcription by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.5, ALogP 2.85, HBA 7, HBD 3, PSA 111.27, QED 0.46
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1Cl
InChIKey: HIUOABSWQSUEGK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 324.81, ALogP 4.16, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)c2nscc2NCc2ccncc2)c1
InChIKey: ZMVIIRCGNJMLDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 at IC90 concentration by ATP based competition assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.49, ALogP 4.7, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1nscc1NCc1ccncc1
InChIKey: KFOLYIMICUBNES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 at IC90 concentration by ATP based competition assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.28, ALogP 4.17, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: HKXUTOXQIDBDAL-UQIIZPHYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 496.63, ALogP 3.7, HBA 6, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: LHSBZAWDPSTOEY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.49, ALogP 1.68, HBA 8, HBD 4, PSA 186.72, QED 0.25
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc2cn[nH]c2c1
InChIKey: NRHNTNMBNZODJZ-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.05, ALogP 5.13, HBA 3, HBD 3, PSA 95.08, QED 0.41
Compound (SMILES): Oc1nc(S)nc(SCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1
InChIKey: RGHGLIUDJMATHB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.56, ALogP 5.43, HBA 6, HBD 2, PSA 58.9, QED 0.3
Compound (SMILES): Clc1ccc2c(NCCNC3CCCCC3)ccnc2c1
InChIKey: IUBMTYVIPGXROV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.84, ALogP 4.22, HBA 3, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC
InChIKey: CMSGWTNRGKRWGS-NQIIRXRSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated BODIPY-labeled cholesteryl ester transfer after 45 mins by FRET analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 600.48, ALogP 8.2, HBA 4, HBD 0, PSA 59.08, QED 0.32
Compound (SMILES): COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1
InChIKey: XUEHEOHRTKKVET-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.5, ALogP 5.25, HBA 8, HBD 0, PSA 89.76, QED 0.33
Compound (SMILES): NCC1CCC(c2ccccc2)O1
InChIKey: IAIACGGIZWXQIK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 177.25, ALogP 1.87, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): NCC1CCC(c2ccc(Cl)cc2)O1
InChIKey: KHKLNHSDQIKVSU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 211.69, ALogP 2.52, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): CNC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: CGUCJIOARZYDCJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.88, ALogP 6.02, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): NCC1CCC(c2ccc(Br)cc2)O1
InChIKey: NZCDMSTWUUULEH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 256.14, ALogP 2.63, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): COc1ccc(C2CCC(CN)O2)cc1
InChIKey: SUAFTJAVJHXARK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 207.27, ALogP 1.87, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(C2CCC(CN)O2)cc1
InChIKey: OOZOQFAQHUVOAM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 2322 nM (pChEMBL 5.630000114440918)
Descriptors: MW 233.35, ALogP 3.16, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): NCC1CCC(c2ccc3ccccc3c2)O1
InChIKey: BVTKYAZPIRQNNS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 227.31, ALogP 3.02, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): NCC1CCC(c2cccc3ccccc23)O1
InChIKey: HDLNQDARKJUPIY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 227.31, ALogP 3.02, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): NCC1CCC(CCc2ccccc2)O1
InChIKey: LKTJWDXCFJJUGY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 205.3, ALogP 2.13, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): NCC1CCC(CCc2cccc3ccccc23)O1
InChIKey: QLXIMJBRAWACSR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 255.36, ALogP 3.28, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): NCC1CCC(CCc2c(F)c(F)c(F)c(F)c2F)O1
InChIKey: IBMMANZZPBFJNC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 1541 nM (pChEMBL 5.809999942779541)
Descriptors: MW 295.25, ALogP 2.82, HBA 2, HBD 1, PSA 35.25, QED 0.53
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@H]1O
InChIKey: LENKTUVVULSELH-FDPIWHGQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 300.4, ALogP 2.51, HBA 3, HBD 3, PSA 60.69, QED 0.7
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(OCc4cccnc4C)ccc3[C@]2(CC)C[C@@H]1O
InChIKey: BTHZQGVEPROJRV-DMKHAHDWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 405.54, ALogP 4.09, HBA 4, HBD 2, PSA 62.58, QED 0.75
Compound (SMILES): COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: FAIIFDPAEUKBEP-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 385.38, ALogP 2.46, HBA 8, HBD 1, PSA 131.56, QED 0.46
Compound (SMILES): NCC1CCC(CCc2cccnc2)O1
InChIKey: LCUQDUYHYRSPMJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.29, ALogP 1.52, HBA 3, HBD 1, PSA 48.14, QED 0.81
Compound (SMILES): NCCC1CCC(Cc2ccccc2)O1
InChIKey: FZRYLYZNENTFJM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 205.3, ALogP 2.13, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): Cc1cc(CCC2CCC(CCN)O2)ccc1F
InChIKey: TUZLHPUVXHTPCQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 251.34, ALogP 2.96, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): NCCC1CCC(CCc2ccc(O)cc2)O1
InChIKey: XXFWDPHWYVNJQG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 2126 nM (pChEMBL 5.670000076293945)
Descriptors: MW 235.33, ALogP 2.22, HBA 3, HBD 2, PSA 55.48, QED 0.82
Compound (SMILES): NCCC1CCC(c2ccco2)O1
InChIKey: GNCUMPKNBKWCMB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 181.24, ALogP 1.85, HBA 3, HBD 1, PSA 48.39, QED 0.77
Compound (SMILES): COc1ccc(F)cc1[C@H]1CC[C@H](CN)O1
InChIKey: AZMKBJHIXZCVNL-BXKDBHETSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.26, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1C1CCC(CN)O1
InChIKey: AZMKBJHIXZCVNL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.26, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1[C@H]1CC[C@H](CCN)O1
InChIKey: WFCMRRKVDOAHNR-ZWNOBZJWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.29, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1[C@@H]1CC[C@H](CCN)O1
InChIKey: WFCMRRKVDOAHNR-MFKMUULPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.29, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1C[C@H]1CC[C@H](CN)O1
InChIKey: UNRUJFXXAULDMY-VXGBXAGGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 7983 nM (pChEMBL 5.099999904632568)
Descriptors: MW 239.29, ALogP 1.88, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1ccc(F)cc1C[C@@H]1CC[C@H](CN)O1
InChIKey: UNRUJFXXAULDMY-NWDGAFQWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 3392 nM (pChEMBL 5.46999979019165)
Descriptors: MW 239.29, ALogP 1.88, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1ccc(F)cc1C[C@H]1CC[C@H](CCN)O1
InChIKey: PJDWTDSVCNJUGD-CHWSQXEVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 1774 nM (pChEMBL 5.75)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1C[C@@H]1CC[C@H](CCN)O1
InChIKey: PJDWTDSVCNJUGD-OLZOCXBDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 1864 nM (pChEMBL 5.730000019073486)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@H]1CC[C@H](CN)O1
InChIKey: CLSUYIGLXGEXLU-QWHCGFSZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@@H]1CC[C@H](CN)O1
InChIKey: CLSUYIGLXGEXLU-CHWSQXEVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 4746 nM (pChEMBL 5.320000171661377)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@H]1CC[C@H](CCN)O1
InChIKey: FOEJRTWJHDIANT-UONOGXRCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CC[C@@H]1CC[C@H](CCN)O1
InChIKey: FOEJRTWJHDIANT-ZIAGYGMSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 3101 nM (pChEMBL 5.510000228881836)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCC[C@H]1CC[C@H](CN)O1
InChIKey: BWBCTVUBHWYIEP-UONOGXRCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 2934 nM (pChEMBL 5.53000020980835)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCC[C@@H]1CC[C@H](CN)O1
InChIKey: BWBCTVUBHWYIEP-ZIAGYGMSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 2857 nM (pChEMBL 5.539999961853027)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCCC[C@H]1CC[C@H](CN)O1
InChIKey: XPMTXFPUXPYNCB-LSDHHAIUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 7124 nM (pChEMBL 5.150000095367432)
Descriptors: MW 281.37, ALogP 3.05, HBA 3, HBD 1, PSA 44.48, QED 0.78
Compound (SMILES): COc1ccc(F)cc1CCCCC1CCC(CCN)O1
InChIKey: KJRMGZKFHBXRRA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 295.4, ALogP 3.44, HBA 3, HBD 1, PSA 44.48, QED 0.75
Compound (SMILES): CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: YZSWLVDOPWQKMN-QXMJGDHLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 517.57, ALogP 3.02, HBA 5, HBD 3, PSA 121.96, QED 0.42
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc4oc5c(Oc6cc(O)cc(O)c6)c(O)cc(O)c5c4c2O3)c1
InChIKey: SLWPBUMYPRVYIJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Measurement of IC50 of Eckol Derivatives Against Acetylcholinesterase and Butyrylcholinesterase: Enzyme activities were determined at room temperature. Ultraviolet absorbance was measured spectrophotometrically by a modification of a previously described method (Ellmans et al., Biochemical Pharmacology, 88-95, 1961). To each cuvette was added DTNB (900 μL of 5.55 mM DTNB in 50-mM potassium phosphate buffer, pH 7.4) followed by the addition of substrate (25 μL of a buffer of substrate of varying concentration). The enzymatic reaction was initiated at 25° C. by the addition of enzyme (75 μL of acetylcholinesterase or butyrylcholinesterase, appropriately diluted in 50 mM, pH 7.4, potassium phosphate buffer to give 0.005 unit), and absorbance change was monitored at 412 nm for 60 s. The slope of the absorbance change is the initial rate of an enzyme reaction. Effect of inhibition for each sample was calculated as inhibition (%)=100 (ST/CT)×100 where CT is the initial rate for a control and ST is the initial rate of a sample.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 602.46, ALogP 6.42, HBA 14, HBD 9, PSA 232.13, QED 0.11
Compound (SMILES): O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIKey: DJKGDNKYTKCJKD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.84, ALogP 3.23, HBA 2, HBD 2, PSA 74.6, QED 0.71
Compound (SMILES): O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C1c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: ABKDQIYZBHXIDA-UHFFFAOYSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 649.91, ALogP 7.13, HBA 4, HBD 3, PSA 86.99, QED 0.16
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: FBGLPECKCFZJFU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 522.73, ALogP 6.56, HBA 3, HBD 0, PSA 32.78, QED 0.28
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: DFBYKWKCUIKCPG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 508.71, ALogP 6.63, HBA 3, HBD 0, PSA 32.78, QED 0.3
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: TZZKWSLLNPOOCC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 494.72, ALogP 6.99, HBA 3, HBD 0, PSA 15.71, QED 0.28
Compound (SMILES): CN(CCCC12CCC(c3ccccc31)c1ccccc12)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: AQQFXOLTZFTABW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 508.75, ALogP 7.38, HBA 3, HBD 0, PSA 15.71, QED 0.25
Compound (SMILES): CN(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: UCQNMJXTWOYVNH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 536.19, ALogP 7.72, HBA 5, HBD 0, PSA 18.95, QED 0.23
Compound (SMILES): CN(CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: DSRXHDAICZGTCK-ORBVJSQLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 533.18, ALogP 8.01, HBA 4, HBD 0, PSA 15.71, QED 0.19
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC1)c1ccccc1N2
InChIKey: CILDROBPHGWMGB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 544.14, ALogP 6.55, HBA 6, HBD 1, PSA 43.34, QED 0.34
Compound (SMILES): O=C(OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: OXJGPZFAZUEPIX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 682.85, ALogP 7.43, HBA 8, HBD 0, PSA 48.49, QED 0.14
Compound (SMILES): C[C@H]1C2Cc3cc4nc[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: UOWGKJIQQSGDIA-NNZWLKQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 295.43, ALogP 3.5, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIKey: DGJZJCIAWLMRBY-ZHZULCJRSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (strain A/X-31 H3N2)
UniProt: Q9IQ47
Assay: Inhibition of recombinant Influenza virus A/X-31 N-terminal RdRp PA subunit (1 to 217) expressed in Escherichia coli using single-stranded circular DNA plasmid M13mp18 as substrate after 2 hrs by agarose gel electrophoresis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 413.9, ALogP 4.26, HBA 4, HBD 2, PSA 77.84, QED 0.52
Compound (SMILES): Cc1nc2cc3c(cc2[nH]1)[C@@]1(C)CCN(CC2CC2)C(C3)[C@@H]1C
InChIKey: PVOGJENIZFDIAO-BFKPJKFSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 309.46, ALogP 3.81, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Cl)n3)c2)c1
InChIKey: OIANGKGOYKDGQV-AWEZNQCLSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1
Measurement: Kd = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 366.85, ALogP 4.86, HBA 4, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc1
InChIKey: RNDGTSGYNDTFOA-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 402.43, ALogP 3.19, HBA 5, HBD 4, PSA 131.11, QED 0.29
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc1F
InChIKey: GHQKYJKUIMNJCW-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 420.42, ALogP 3.33, HBA 5, HBD 4, PSA 131.11, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2)o1
InChIKey: CUHPRPSWISMFMH-MDWZMJQESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.3, ALogP 2.51, HBA 5, HBD 2, PSA 92.7, QED 0.39
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)c(F)c1
InChIKey: PEPDHHDQCCNILN-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 420.42, ALogP 3.33, HBA 5, HBD 4, PSA 131.11, QED 0.28
Compound (SMILES): CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)COP(=O)(O)O)n2)cc1
InChIKey: JJPKCGYTCKVOEU-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 425.47, ALogP 4.1, HBA 5, HBD 4, PSA 130.69, QED 0.28
Compound (SMILES): CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)COP(=O)(O)O)n2)cc1F
InChIKey: IJFAOCYEADEWAV-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 443.46, ALogP 4.24, HBA 5, HBD 4, PSA 130.69, QED 0.27
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1Cl
InChIKey: HIUOABSWQSUEGK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of HuMetAP1 using Met-Pro-pNA as substrate by spectrophotometer based analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 324.81, ALogP 4.16, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: LHSBZAWDPSTOEY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 473.49, ALogP 1.68, HBA 8, HBD 4, PSA 186.72, QED 0.25
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc2cn[nH]c2c1
InChIKey: NRHNTNMBNZODJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.05, ALogP 5.13, HBA 3, HBD 3, PSA 95.08, QED 0.41
Compound (SMILES): Oc1nc(S)nc(SCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1
InChIKey: RGHGLIUDJMATHB-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 423.56, ALogP 5.43, HBA 6, HBD 2, PSA 58.9, QED 0.3
Compound (SMILES): Clc1ccc2c(NCCNC3CCCCC3)ccnc2c1
InChIKey: IUBMTYVIPGXROV-UHFFFAOYSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 303.84, ALogP 4.22, HBA 3, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC
InChIKey: CMSGWTNRGKRWGS-NQIIRXRSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfer incubated for 4 hrs by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 600.48, ALogP 8.2, HBA 4, HBD 0, PSA 59.08, QED 0.32
Compound (SMILES): COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1
InChIKey: XUEHEOHRTKKVET-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.5, ALogP 5.25, HBA 8, HBD 0, PSA 89.76, QED 0.33
Compound (SMILES): COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: FAIIFDPAEUKBEP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist 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 385.38, ALogP 2.46, HBA 8, HBD 1, PSA 131.56, QED 0.46
Compound (SMILES): O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIKey: DJKGDNKYTKCJKD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 388.84, ALogP 3.23, HBA 2, HBD 2, PSA 74.6, QED 0.71
Compound (SMILES): O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C1c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: ABKDQIYZBHXIDA-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 649.91, ALogP 7.13, HBA 4, HBD 3, PSA 86.99, QED 0.16
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: TZZKWSLLNPOOCC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 494.72, ALogP 6.99, HBA 3, HBD 0, PSA 15.71, QED 0.28
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Cl)n3)c2)c1
InChIKey: OIANGKGOYKDGQV-AWEZNQCLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: Kd = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 366.85, ALogP 4.86, HBA 4, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1Cl
InChIKey: HIUOABSWQSUEGK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of HuMetAP2 using Met-Pro-pNA as substrate by spectrophotometer based analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.81, ALogP 4.16, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: LHSBZAWDPSTOEY-UHFFFAOYSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.49, ALogP 1.68, HBA 8, HBD 4, PSA 186.72, QED 0.25
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc2cn[nH]c2c1
InChIKey: NRHNTNMBNZODJZ-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.05, ALogP 5.13, HBA 3, HBD 3, PSA 95.08, QED 0.41
Compound (SMILES): Oc1nc(S)nc(SCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1
InChIKey: RGHGLIUDJMATHB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.56, ALogP 5.43, HBA 6, HBD 2, PSA 58.9, QED 0.3
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC
InChIKey: CMSGWTNRGKRWGS-NQIIRXRSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL transfer incubated for 2.5 hrs by topcount scintillation counting assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 600.48, ALogP 8.2, HBA 4, HBD 0, PSA 59.08, QED 0.32
Compound (SMILES): COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1
InChIKey: XUEHEOHRTKKVET-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.5, ALogP 5.25, HBA 8, HBD 0, PSA 89.76, QED 0.33
Compound (SMILES): COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: FAIIFDPAEUKBEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.38, ALogP 2.46, HBA 8, HBD 1, PSA 131.56, QED 0.46
Compound (SMILES): O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C1c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: ABKDQIYZBHXIDA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 649.91, ALogP 7.13, HBA 4, HBD 3, PSA 86.99, QED 0.16
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Cl)n3)c2)c1
InChIKey: OIANGKGOYKDGQV-AWEZNQCLSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Inhibition of FRK
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 366.85, ALogP 4.86, HBA 4, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: LHSBZAWDPSTOEY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.49, ALogP 1.68, HBA 8, HBD 4, PSA 186.72, QED 0.25