lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C(=O)N1C[C@H](N)[C@H](C(=O)O)C1)C(C)C
InChIKey: AKRSNNDSRNCUEU-BDAKNGLRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 243.31, ALogP 0.18, HBA 3, HBD 2, PSA 86.87, QED 0.74
Compound (SMILES): CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(C(C)C)N2
InChIKey: CBAKPQVJBXAZRP-CKZVMRIZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 302.42, ALogP 3.49, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)NCC)c2O1
InChIKey: NCFYKPGNBKODNZ-OZDYYWIQSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 303.41, ALogP 3.04, HBA 3, HBD 3, PSA 62.39, QED 0.76
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3OC)c2=O)c1
InChIKey: KLBBHAHSBBTWTB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 499.55, ALogP 1.27, HBA 8, HBD 4, PSA 165.6, QED 0.24
Compound (SMILES): NC[C@H](O)C1CCCCCCC1
InChIKey: NUOYMOJXFODLFN-JTQLQIEISA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 171.28, ALogP 1.67, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): NCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: OYVXRUOMVAQGJZ-HRNDJLQDSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 275.38, ALogP 3.26, HBA 1, HBD 1, PSA 29.9, QED 0.73
Compound (SMILES): O=C(CBr)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: FCFOWYGVLQCUSB-HRNDJLQDSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.27, ALogP 4.26, HBA 1, HBD 0, PSA 20.95, QED 0.49
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: PKDSOKGVENKCBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 313.42, ALogP 3.81, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: FTJXZACAQRDRNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 339.45, ALogP 4.74, HBA 2, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: ZTDOROPEEBAJPY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.59, ALogP 5.1, HBA 3, HBD 1, PSA 56.41, QED 0.47
Compound (SMILES): N[C@H](CO)Cc1c[nH]cn1
InChIKey: ZQISRDCJNBUVMM-YFKPBYRVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 141.17, ALogP -0.73, HBA 3, HBD 3, PSA 74.93, QED 0.52
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(C)c1=O
InChIKey: VFLDSWMPDOYKJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 6.96 nM (pChEMBL 8.15999984741211)
Descriptors: MW 284.32, ALogP 1.5, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CCCCCCCCCc1ccc(C(=O)CC(=O)C(=O)O)cc1
InChIKey: XFCPGEGWLPABEQ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: In vitro inhibition of porcine Glycolate oxidase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 318.41, ALogP 4.21, HBA 3, HBD 1, PSA 71.44, QED 0.27
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: DTDXWQRLXRCGOQ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: In vitro inhibition of porcine Glycolate oxidase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 347.16, ALogP 3.34, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
InChIKey: PVDHYBJORRALSQ-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50 values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed., John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 406.49, ALogP 1.81, HBA 7, HBD 3, PSA 114.93, QED 0.53
Compound (SMILES): CC(N)c1cccc(-c2ccccc2)c1
InChIKey: CHKUZHZWJGZNBC-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: The inhibitory constant(Ki) value for Norepinephrine N-methyl-transferase was calculated
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 197.28, ALogP 3.37, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): NCCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: MHAYNSPXSIXGMV-RRABGKBLSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 289.4, ALogP 3.65, HBA 1, HBD 1, PSA 29.9, QED 0.71
Compound (SMILES): CCC(=O)N1CCN(C2CCc3ccc(OC)cc32)CC1
InChIKey: QEJQNPQIXXMXFR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 288.39, ALogP 2.24, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccc(F)c(CN2CCN(C(=O)C(C)C)CC2)c1
InChIKey: SIKKYDKYFNSQAL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.37, ALogP 2.13, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: UBXASEWIPOFEEF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 457.6, ALogP 5.4, HBA 3, HBD 1, PSA 56.41, QED 0.39
Compound (SMILES): Cn1cc(C2=CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)c2ccccc21
InChIKey: NKSXAKPRNJHCLU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 457.6, ALogP 5.02, HBA 4, HBD 0, PSA 45.55, QED 0.42
Compound (SMILES): C[C@H]1NCC[C@@H]1c1c[nH]cn1
InChIKey: FLOJCNYYPGNYBP-RQJHMYQMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against Histamine H3 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 151.21, ALogP 0.88, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): C[C@@H]1NCC[C@H]1c1c[nH]cn1
InChIKey: FLOJCNYYPGNYBP-NKWVEPMBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against Histamine H3 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 151.21, ALogP 0.88, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCc2cccnc2)cc1
InChIKey: IVMSMXBRUPDONM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 506.38, ALogP 3.68, HBA 6, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIKey: QLRUMELLFYFLRX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 522.47, ALogP 5.77, HBA 3, HBD 1, PSA 56.41, QED 0.36
Compound (SMILES): CSc1ccc(-c2ccc(C(=O)CC(=O)C(=O)O)cc2)cc1
InChIKey: SNQDRDUYKGMWAL-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: In vitro inhibition of porcine Glycolate oxidase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 314.36, ALogP 3.3, HBA 4, HBD 1, PSA 71.44, QED 0.38
Compound (SMILES): NCC(O)c1cccc2ccccc12
InChIKey: FWBOVFYHCSVEKC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to NT647 dye labeled recombinant human IDO1 (1 to 403 residues) by microscale thermophoresis method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 187.24, ALogP 1.83, HBA 2, HBD 2, PSA 46.25, QED 0.75
Compound (SMILES): CCN(CC)CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: WZCXPYXIESDPBM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 activity
Measurement: IC50 = 2827 nM (pChEMBL 5.550000190734863)
Descriptors: MW 538.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.18, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C(N1CCN(C(=O)C3CC3)CC1)CC2
InChIKey: IEOWUIZMEVKLQP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 300.4, ALogP 2.24, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Cc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIKey: KYFDQEAHAGWSSL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 526.75, ALogP 7.24, HBA 5, HBD 1, PSA 35.94, QED 0.25
Compound (SMILES): Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIKey: QVDZMCVSIVITGR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 591.62, ALogP 7.7, HBA 5, HBD 1, PSA 35.94, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(Br)cc2C2CCN(C)CC2)cc1
InChIKey: ZLSOXSXSNCNKSX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 512.43, ALogP 3.21, HBA 6, HBD 2, PSA 99.18, QED 0.46
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: MGNVKEDNEHUAAL-OHSXHVKISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 494.63, ALogP 3.34, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: LKCMEPVSKAGIMN-FIXSFTCYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 466.57, ALogP 3.44, HBA 4, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: SMULLMIPSOYMDE-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.68, ALogP 4.53, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccccc1
InChIKey: JGKFWCXVYCDKDU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 192.17, ALogP 0.91, HBA 3, HBD 1, PSA 71.44, QED 0.44
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCC#CCNCCCN(C)C)cc1
InChIKey: XDKNQAWYSUZUDU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 activity
Measurement: IC50 = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 567.51, ALogP 2.63, HBA 7, HBD 3, PSA 111.21, QED 0.17
Compound (SMILES): CCNC(=O)N1CCN(C2CCc3ccc(OC)cc32)CC1
InChIKey: SIGOPOHNYSSSMV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.41, ALogP 2.03, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): COc1ccc2c(c1)[C@H](N1CCN(C(=O)C(C)C)CC1)CC2
InChIKey: LGEAAKLZEDQCKA-QGZVFWFLSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 302.42, ALogP 2.48, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCNC(=O)N1CCN(c2cccc3ccc(OC)cc23)CC1
InChIKey: OPPSGVVVPMGBPQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 2.7, HBA 3, HBD 1, PSA 44.81, QED 0.95
Compound (SMILES): CCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: HHNFGHMUUCYEFJ-RPWUZVMVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 518.62, ALogP 2.84, HBA 5, HBD 6, PSA 154.13, QED 0.18
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IVAZNWJYRXPBIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 440.55, ALogP 3.1, HBA 5, HBD 1, PSA 61.34, QED 0.5
Compound (SMILES): C(\CCc1ccccc1)=C(/c1ccccc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: IKBLSVSVBDQYLJ-YQYKVWLJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 423.64, ALogP 7.44, HBA 1, HBD 0, PSA 3.24, QED 0.31
Compound (SMILES): NCCCCCc1c[nH]cn1
InChIKey: MZCJWLAXZRFUPI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 153.23, ALogP 1.08, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): N=C(N)SCCCc1c[nH]cn1
InChIKey: QJUVWGBVEFRHCN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 184.27, ALogP 0.97, HBA 3, HBD 3, PSA 78.55, QED 0.37
Compound (SMILES): N=C(N)SCCc1c[nH]cn1
InChIKey: PEHSVUKQDJULKE-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 170.24, ALogP 0.58, HBA 3, HBD 3, PSA 78.55, QED 0.46
Compound (SMILES): CCNC(=O)N1CCN([C@H]2CCc3ccc(OC)cc32)CC1
InChIKey: SIGOPOHNYSSSMV-INIZCTEOSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.41, ALogP 2.03, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): O=C(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: GEFOLRNTTIQKBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 293.41, ALogP 3.82, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2c[nH]c3ccc(O)cc23)CC1
InChIKey: PXLJHRMPQADPTF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.57, ALogP 4.71, HBA 4, HBD 2, PSA 76.64, QED 0.45
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: ZAOJBQQNRCJZHT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 443.57, ALogP 5.01, HBA 3, HBD 1, PSA 56.41, QED 0.47
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O
InChIKey: UJVDJAPJQWZRFR-DHIUTWEWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 1.84, HBA 4, HBD 6, PSA 144.9, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: TZMDKHIHZYZUIC-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.63, ALogP 3.33, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: XHRLUUGNVDAOHE-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.62, ALogP 3.14, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(OCc2ccccc2)c1
InChIKey: FCBLTJFBERTVBY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.29, ALogP 2.49, HBA 4, HBD 1, PSA 80.67, QED 0.48
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(OCc2ccc(C(=O)c3ccccc3)cc2)c1
InChIKey: OUABUUUEBFFLID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Integrase (3'-processing) as measured in an in vitro assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.4, ALogP 3.72, HBA 5, HBD 1, PSA 97.74, QED 0.33
Compound (SMILES): [N-]=[N+]=Nc1cccc(C(=O)CC(=O)C(=O)O)c1
InChIKey: VEQMPLINYKNVHC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Integrase (3'-processing) as measured in an in vitro assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.18, ALogP 1.85, HBA 4, HBD 1, PSA 120.2, QED 0.21
Compound (SMILES): COc1c(C=O)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
InChIKey: JUWAUXATKRGHCK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67468 nM (pChEMBL 4.171000003814697)
Descriptors: MW 427.45, ALogP 2.68, HBA 7, HBD 1, PSA 100.16, QED 0.71
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: CMEGANPVAXDBPL-INIZCTEOSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.51, ALogP 3.58, HBA 6, HBD 1, PSA 73.86, QED 0.75
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)C(C)C
InChIKey: SKJAOGSAOGTJSM-AWRGLXIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.65, ALogP 3.99, HBA 4, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: ZSUPXNKHJARQNU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 429.55, ALogP 4.62, HBA 3, HBD 1, PSA 56.41, QED 0.52
Compound (SMILES): CN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: XDSKCHPSIVKGHH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 246.33, ALogP 3.19, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccccc2N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: UIVOCYXCNVVBDJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 489.62, ALogP 5.44, HBA 3, HBD 1, PSA 56.41, QED 0.41
Compound (SMILES): C(\Cc1ccccc1)=C(/c1ccccc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: JUHKRXYCLXAVRI-COEJQBHMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 409.62, ALogP 7.05, HBA 1, HBD 0, PSA 3.24, QED 0.34
Compound (SMILES): CN1CCN(/C(=C/c2ccccc2)c2ccccc2)CC1
InChIKey: ZZXKSWHOOQXGFT-KNTRCKAVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 278.4, ALogP 3.43, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]cn1
InChIKey: AZFVDRVLEHZFNZ-ZDUSSCGKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity of compound against Histamine H3 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 258.32, ALogP 0.64, HBA 3, HBD 3, PSA 83.8, QED 0.71
Compound (SMILES): CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(C)C
InChIKey: RIKBUPGGGKOGAG-KAYWLYCHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 544.7, ALogP 3.52, HBA 4, HBD 6, PSA 130.91, QED 0.15
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: VGGXXSMWIWPDKM-CLJLJLNGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 530.67, ALogP 3.26, HBA 4, HBD 6, PSA 144.9, QED 0.17
Compound (SMILES): CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NC
InChIKey: LGZCTGHFNMARJF-JWQCQUIFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.65, ALogP 2.89, HBA 4, HBD 6, PSA 130.91, QED 0.17
Compound (SMILES): CCNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: XJLWNWRUORDXMW-RPWUZVMVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 517.63, ALogP 2.42, HBA 4, HBD 7, PSA 156.93, QED 0.16
Compound (SMILES): CC(C)(C)CCC#C[C@@H]1C[C@H]1c1c[nH]cn1
InChIKey: CVKJAXCQPFOAIN-VXGBXAGGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 216.33, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): N[C@H](/C=C\[C@@H]1C[C@H]1c1c[nH]cn1)CC1CCCCC1
InChIKey: QHEKYWAITJJNLH-XQIWKARSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity of compound against Histamine H3 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 259.4, ALogP 3.37, HBA 2, HBD 2, PSA 54.7, QED 0.8
Compound (SMILES): CC(=O)n1cc(C2=CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)c2ccccc21
InChIKey: BAWIYSVYEJNRCP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.61, ALogP 5.14, HBA 5, HBD 0, PSA 62.62, QED 0.39
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCC#CCO)cc1
InChIKey: ZEZNNQDUSMNIDE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 3203 nM (pChEMBL 5.489999771118164)
Descriptors: MW 483.34, ALogP 2.08, HBA 6, HBD 3, PSA 116.17, QED 0.33
Compound (SMILES): Fc1ccc2[nH]cc(CC3CCNCC3)c2c1
InChIKey: FFWFFOAMLOOINZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 232.3, ALogP 2.85, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N)CC2.O=C(O)C(O)C(O)C(=O)O
InChIKey: JLRWNBXMQCGSEJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67588 nM (pChEMBL 4.170000076293945)
Descriptors: MW 357.41, ALogP 2.69, HBA 6, HBD 1, PSA 80.01, QED 0.91
Compound (SMILES): N=C(N)c1ccc2oc(CCc3cc4cc(C(=N)N)ccc4o3)cc2c1
InChIKey: YMOFSDWBUFAIRB-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 346.39, ALogP 3.53, HBA 4, HBD 4, PSA 126.02, QED 0.33
Compound (SMILES): CCOC(=O)C(Cc1ccc2cc(C(=N)N)ccc2c1)c1ccc(O[C@H]2CCNC2)cc1
InChIKey: VWENWTAMDZAVEI-UXMRNZNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 431.54, ALogP 3.75, HBA 5, HBD 3, PSA 97.43, QED 0.29
Compound (SMILES): N=C(N)c1ccc2cc(CC(C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)oc2c1
InChIKey: YHAXAOUTROPKEV-KKFHFHRHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 393.44, ALogP 2.87, HBA 5, HBD 4, PSA 121.57, QED 0.36
Compound (SMILES): CCOC(=O)C(Cc1cc2ccc(C(=N)N)cc2o1)c1ccc(O[C@H]2CCNC2)cc1
InChIKey: SOZKWYUMENWVJY-ZQRQZVKFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 421.5, ALogP 3.35, HBA 6, HBD 3, PSA 110.57, QED 0.29
Compound (SMILES): N=C(N)c1ccc2oc(CCc3ccc(O[C@H]4CCNC4)cc3)cc2c1
InChIKey: CVFDRPGKRTVOEX-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 349.43, ALogP 3.24, HBA 4, HBD 3, PSA 84.27, QED 0.47
Compound (SMILES): CNCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: LNMKFTOPZCDAED-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 activity
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 496.38, ALogP 2.3, HBA 6, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): COCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: FODLAGUBVKDEIZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 7803 nM (pChEMBL 5.110000133514404)
Descriptors: MW 497.37, ALogP 2.73, HBA 6, HBD 2, PSA 105.17, QED 0.35
Compound (SMILES): CN(CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: SLIUDVVBDVTWHY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 479.62, ALogP 5.04, HBA 3, HBD 1, PSA 56.41, QED 0.4
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CC=C(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: DXRDZPVBTJXJJM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 461.56, ALogP 4.84, HBA 3, HBD 1, PSA 56.41, QED 0.43
Compound (SMILES): c1ccc(CCCCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: LEEDDCKBKUWVBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.56, ALogP 6.61, HBA 1, HBD 0, PSA 3.24, QED 0.42
Compound (SMILES): c1ccc(CCCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: XYAJNJRPRCIANT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 308.47, ALogP 3.83, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): O=C(c1ccccc1)N1CCN(CCCCc2ccccc2)CC1
InChIKey: LFLMNGVAUQWWNQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]DTG as radioligand
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 322.45, ALogP 3.47, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): COc1ccc(F)c(CN2CCN(C(C)=O)CC2)c1
InChIKey: AUZIZCDKMWMYQU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.32, ALogP 1.5, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COc1ccc2cccc(N3CCN(C(=O)C4CC4)CC3)c2c1
InChIKey: YFWYASTXUDRDCH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.4, ALogP 2.91, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): CCNC(=O)N1CCN(C2CCCc3ccc(OC)cc32)CC1
InChIKey: YCXXKLOJDLSRNB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.43, ALogP 2.42, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): CS(=O)(=O)N(CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1)c1cccc2ccccc12
InChIKey: FEIKDGZRYAUDTC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.62, ALogP 5.18, HBA 3, HBD 1, PSA 56.41, QED 0.4
Compound (SMILES): O=c1n(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)c2cccc3c2n1CCC3
InChIKey: SEWRNPYYJIOWLZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 432.54, ALogP 4.32, HBA 4, HBD 1, PSA 45.96, QED 0.51
Compound (SMILES): CN1CCC(C(=O)c2ccccc2)CC1
InChIKey: RPLQRYXJBIJBFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 203.29, ALogP 2.21, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): O=S1(=O)N(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)c2cccc3c2N1CCC3
InChIKey: NZUSTSFFNOEAHE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 468.6, ALogP 4.08, HBA 3, HBD 1, PSA 59.65, QED 0.61
Compound (SMILES): Fc1ccc(CC2CCN(CCc3ccccc3)CC2)cc1
InChIKey: JZGMVBMAZLGESV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 297.42, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): OC(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: AXNGJCOYCMDPQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 295.43, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1CCN(C(=O)c2ccccc2)CC1
InChIKey: QRYWRVHZEBEZDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 1.07, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCC#Cc2ccccc2)cc1
InChIKey: PTUSTBHDXAVNPJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 3815 nM (pChEMBL 5.420000076293945)
Descriptors: MW 529.41, ALogP 4.13, HBA 5, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
InChIKey: CIUQUEQTSYDPDA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 196.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 407.48, ALogP 1.2, HBA 8, HBD 3, PSA 127.82, QED 0.51
Compound (SMILES): N=C(N)c1ccc2oc(CC(C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)cc2c1
InChIKey: BUZIFYFUSBPIJE-KKFHFHRHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 393.44, ALogP 2.87, HBA 5, HBD 4, PSA 121.57, QED 0.36
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4cc[nH]c4c3)c(Cl)c2)CC1
InChIKey: MSANEFFUSIOKNH-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.97, ALogP 4.68, HBA 3, HBD 1, PSA 56.41, QED 0.6
Compound (SMILES): OCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: ZPGZAGRMHJDYMQ-HRNDJLQDSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 276.36, ALogP 3.29, HBA 1, HBD 1, PSA 24.11, QED 0.73
Compound (SMILES): CCCCOC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OBXHMCCMLDPPMU-WDBMUBOCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X in an enzyme inhibition assay.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.68, ALogP 3.84, HBA 6, HBD 3, PSA 139.57, QED 0.16
Compound (SMILES): CC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VZPNPRNADVIWPS-WLKYSPGFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X in an enzyme inhibition assay.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 476.6, ALogP 3.09, HBA 5, HBD 3, PSA 130.34, QED 0.36
Compound (SMILES): CC(C)OC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VVQOWNDKPWVGKX-PEAFHPNTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X in an enzyme inhibition assay.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 520.66, ALogP 3.45, HBA 6, HBD 3, PSA 139.57, QED 0.24
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3cc(F)ccc23)CC1
InChIKey: DREONVGEOAPMOI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 463.58, ALogP 4.92, HBA 3, HBD 1, PSA 56.41, QED 0.46
Compound (SMILES): C(=C(/c1ccccc1)C1CCN(CCc2ccccc2)CC1)\c1ccccc1
InChIKey: SOSMODPTPXKLLN-QYQHSDTDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 367.54, ALogP 6.18, HBA 1, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3cccc(F)c23)CC1
InChIKey: JQNPXPMENUSCSJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.58, ALogP 4.92, HBA 3, HBD 1, PSA 56.41, QED 0.46
Compound (SMILES): COc1ccc(F)c(CN2CCN(C(=O)C3CC3)CC2)c1
InChIKey: FFJZYRGMUMNTOY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.35, ALogP 1.89, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccc2c(c1)C(N1CCN(C(=O)C3CC3)CC1)CCC2
InChIKey: JLZABXYKBSYAFM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.43, ALogP 2.63, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(-c3ccccc3)cc2C2CCN(C)CC2)cc1
InChIKey: WGPIMMRNIAYWBT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 1923 nM (pChEMBL 5.71999979019165)
Descriptors: MW 547.68, ALogP 4.51, HBA 6, HBD 2, PSA 99.18, QED 0.24
Compound (SMILES): C(=C(\c1ccccc1)N1CCN(CCCCc2ccccc2)CC1)\c1ccccc1
InChIKey: ZUBKODNLMCHGQP-ZZIIXHQDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.58, ALogP 5.83, HBA 2, HBD 0, PSA 6.48, QED 0.35
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: VDIAGIXWYFPSJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 341.47, ALogP 4.59, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): OC(c1ccccc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: DETLWHLIRIGSLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 323.48, ALogP 4.45, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): N#Cc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIKey: FEGBXVNWDFYFQV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 537.73, ALogP 6.81, HBA 6, HBD 1, PSA 59.73, QED 0.25
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)c(F)c1
InChIKey: MUCFNOZSTPFMCD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 485.54, ALogP 1.84, HBA 6, HBD 4, PSA 147.14, QED 0.27