lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)c1cc(F)cc2c1N(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: HTOBQZYZIZIMDA-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 486.47, ALogP 5.6, HBA 3, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): COC(=O)c1coc(CN2CCN(C(=O)CC(c3ccc(F)cc3)c3ccc(Br)cc3)CC2)n1
InChIKey: ZDYQLRISEQXUFS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 530.39, ALogP 4.23, HBA 6, HBD 0, PSA 75.88, QED 0.43
Compound (SMILES): COC(=O)c1coc(CN2CCN(C(=O)CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIKey: HJROKBCQCPEPDY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 519.5, ALogP 4.49, HBA 6, HBD 0, PSA 75.88, QED 0.34
Compound (SMILES): Cc1ccc2nc(CN3CCN(C(=O)CC(c4ccccc4)c4ccc(F)cc4)CC3)oc2c1
InChIKey: FVLQKNRKUQBQBB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 457.55, ALogP 5.14, HBA 4, HBD 0, PSA 49.58, QED 0.4
Compound (SMILES): COc1ccc(C(CC(=O)N2CCN(Cc3nc4ccc(C)cc4o3)CC2)c2ccccc2)cc1
InChIKey: STLXCCZDCQSBKO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 469.59, ALogP 5.01, HBA 5, HBD 0, PSA 58.81, QED 0.38
Compound (SMILES): FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: LDFPQKADFLEDQV-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding affinity to VAChT
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 325.43, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC(C)N1CCCCC1CCNC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: KWQABTFOSCSTPG-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 369.87, ALogP 3.19, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): Cc1n[nH]c(C)c1CNC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: OVVBWYBHCMZFLC-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 324.74, ALogP 2.07, HBA 3, HBD 3, PSA 86.88, QED 0.76
Compound (SMILES): O=C(NC[C@@]12CCC[C@@H]1CNC2)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: BZIHKIJDFGVAIC-HWPZZCPQSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 68300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 339.8, ALogP 1.92, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): O=C(NCC1NCCc2ccccc21)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: REQBBGSBIRNOFT-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.8, ALogP 2.42, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): CCN1CCCC1CNC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: TWOBTASCXZBUQW-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 85200 nM (pChEMBL 4.070000171661377)
Descriptors: MW 327.79, ALogP 2.02, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): O=C(NCC1CCN(C2CC2)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: WJMIBQNZONFNCE-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 339.8, ALogP 2.02, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)C(=O)NC1CCN(C2CCCCC2)C1
InChIKey: SLMIKXBCOQUWAI-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 367.85, ALogP 2.94, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)C(=O)NC1CCNC2(CCC2)C1
InChIKey: JSEOESVFYKWYEF-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV1 YU2 gp120 S375A mutant binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 339.8, ALogP 2.21, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCNC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: QGPLTXKBSUGMAY-TXEJJXNPSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV1 YU2 gp120 S375A mutant binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 355.84, ALogP 2.8, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=C(NCC1CCCN(CCO)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: JQZFZGTZXCOQCY-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 357.81, ALogP 1.24, HBA 4, HBD 3, PSA 81.67, QED 0.69
Compound (SMILES): CC1(C)O[C@@H](CN)[C@H](CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)O1
InChIKey: KUDYRECLZBUMDK-RYUDHWBXSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 359.79, ALogP 1.01, HBA 5, HBD 3, PSA 102.68, QED 0.7
Compound (SMILES): Cc1c(C2=CCN(C(=O)N(C)C(C)C)CC2)nnn1-c1cccnc1[18F]
InChIKey: CJTLKLBSIFQKNT-AWDFDDCISA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Binding affinity to mGluR1 by PET analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.42, ALogP 2.66, HBA 5, HBD 0, PSA 67.15, QED 0.79
Compound (SMILES): Cc1c(-c2ccc3ncccc3c2)nnn1-c1cccnc1F
InChIKey: RTUBNVSZHGWRCV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Binding affinity to mouse mGluR1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 305.32, ALogP 3.33, HBA 5, HBD 0, PSA 56.49, QED 0.53
Compound (SMILES): O=C(CCc1ccccc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIKey: XQDFEYKTGPKVCI-VJXVFPJBSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 420.41, ALogP 0.13, HBA 9, HBD 7, PSA 167.91, QED 0.32
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O
InChIKey: MFVUTOCLDIJSST-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 10690.55 nM (pChEMBL 4.96999979019165)
Descriptors: MW 355.37, ALogP 3.6, HBA 5, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: DXXUCYIEDLGBND-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 355.37, ALogP 3.6, HBA 5, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O
InChIKey: YOQOMGTTZMNVAP-YBEGLDIGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 10690.55 nM (pChEMBL 4.96999979019165)
Descriptors: MW 369.4, ALogP 3.39, HBA 5, HBD 1, PSA 83.91, QED 0.79
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(Oc3ccccc3)c2)S1
InChIKey: KUGWAQWUAGDMPL-UVTDQMKNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 279.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 297.34, ALogP 3.8, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(Oc2ccccc2)cc1
InChIKey: YDMLRGYVPHSVSL-UVTDQMKNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.33, ALogP 4.01, HBA 3, HBD 1, PSA 58.89, QED 0.87
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(Oc3ccccc3)cc2)SC1=S
InChIKey: TXGWLQVCPVHGKO-GDNBJRDFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 3 mins by fluorimetric assay
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.44, ALogP 3.76, HBA 5, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)c1
InChIKey: MISPUNSRUZDIMK-POHAHGRESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idose as substrate
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 309.37, ALogP 1.98, HBA 5, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(Oc2ccccc2)cc1
InChIKey: DNXCXYIPCYQEBG-UVTDQMKNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 3 mins by fluorimetric assay
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 313.4, ALogP 3.97, HBA 4, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc(OCc2ccccc2)c1
InChIKey: CPLDJHALZBPVNS-GDNBJRDFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 3 mins by fluorimetric assay
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 327.43, ALogP 3.75, HBA 4, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(OCc2ccccc2)cc1
InChIKey: LNPKMUHSBCXBNB-GDNBJRDFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 3 mins by fluorimetric assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 327.43, ALogP 3.75, HBA 4, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): Cc1noc(C)c1-c1ccc(CNS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: SSYOHVGNVICOMU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant GR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.42, ALogP 3.04, HBA 6, HBD 1, PSA 98.23, QED 0.75
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NCc1ccc(-c2ccccc2)cc1
InChIKey: YXYHXIHEKLZBDJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant PR by competition ligand binding fluorescence polarization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 3.44, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): COc1ccccc1-c1ccc(CNS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: ILQYQLOYBGMQGI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant GR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 372.45, ALogP 3.45, HBA 5, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): COc1ccc(F)cc1-c1ccc(CNS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: GKWGPHDROVCLID-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant GR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 390.44, ALogP 3.58, HBA 5, HBD 1, PSA 81.43, QED 0.7
Compound (SMILES): COc1ccc(F)cc1-c1ccc(CNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: LQJSWKLYWJTVIX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant GR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.32, ALogP 5.29, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): COc1ccc(F)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: NBAOFZNPTRSGCL-GFCCVEGCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant GR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.46, ALogP 4.15, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): COc1ccc(F)cc1-c1ccc([C@H](C)NS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: NBAOFZNPTRSGCL-LBPRGKRZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant GR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.46, ALogP 4.15, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): COc1ncccc1-c1ccc([C@@H](C)NS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: CFIDWZDWJPSPGZ-GFCCVEGCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant GR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 387.46, ALogP 3.4, HBA 6, HBD 1, PSA 94.32, QED 0.7
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N[C@H](C)c1ccc(-c2cccnc2OC(F)F)cc1
InChIKey: AVAMLNIBPCMXPJ-LLVKDONJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant GR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.44, ALogP 3.99, HBA 6, HBD 1, PSA 94.32, QED 0.62
Compound (SMILES): COc1ncc(C#N)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: PEJAAJOOXNTHBL-GFCCVEGCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant GR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 412.47, ALogP 3.27, HBA 7, HBD 1, PSA 118.11, QED 0.66
Compound (SMILES): COc1ccc(F)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIKey: PMGZKXGKJZFMFP-GFCCVEGCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant GR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.45, ALogP 4.29, HBA 5, HBD 1, PSA 73.22, QED 0.56
Compound (SMILES): COc1ncccc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIKey: SNCZYXZHAAXLAZ-GFCCVEGCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant PR by competition ligand binding fluorescence polarization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.45, ALogP 3.55, HBA 6, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): COc1ncc(C#N)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIKey: QSPPOHUPKZMCQN-GFCCVEGCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant PR by competition ligand binding fluorescence polarization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.46, ALogP 3.42, HBA 7, HBD 1, PSA 109.9, QED 0.6
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(F)cc1
InChIKey: AILCVPMYLXWTCO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 216.22, ALogP 2.47, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Cl)cc1
InChIKey: BGSUATYDORXBCT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Br)cc1
InChIKey: WBGOUSGRVAAACL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 277.12, ALogP 3.1, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: OMHXOAPLNZOELY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 223.24, ALogP 2.21, HBA 3, HBD 1, PSA 65.78, QED 0.85
Compound (SMILES): O=C(Nc1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: DRCKREXMVGWWIE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 243.22, ALogP 2.24, HBA 4, HBD 1, PSA 85.13, QED 0.66
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(F)c(F)c1
InChIKey: GEALXINOAKIWDF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 234.21, ALogP 2.61, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(Nc1cccnc1)c1cc(F)c(F)cc1F
InChIKey: SXERHMKNTAHIOV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 252.19, ALogP 2.75, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): NC1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: OBKCQTGBMZHBFE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 293.2, ALogP 4.54, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CN(C)C1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UEPBVWIBDNMJPA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 5033 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.25, ALogP 5.14, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CNC1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: RYIJMRFACOYPNH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 307.22, ALogP 4.8, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: OBKCQTGBMZHBFE-CQSZACIVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 293.2, ALogP 4.54, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: RYIJMRFACOYPNH-OAHLLOKOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 307.22, ALogP 4.8, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UEPBVWIBDNMJPA-MRXNPFEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 321.25, ALogP 5.14, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): NC1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RAQYAPJFZWPJNL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 293.2, ALogP 4.01, HBA 2, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): CN(C)C1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RRPWTJMHWMGFPI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 321.25, ALogP 4.62, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CNC1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: VNSMQTHLCZBNAH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 307.22, ALogP 4.28, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): N[C@H]1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RAQYAPJFZWPJNL-NSHDSACASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 293.2, ALogP 4.01, HBA 2, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): CN[C@H]1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: VNSMQTHLCZBNAH-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 307.22, ALogP 4.28, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RRPWTJMHWMGFPI-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 321.25, ALogP 4.62, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Cn1[nH]c(CSc2ccc(Cl)cc2)cc1=O
InChIKey: FPBSAQDOGXIBNI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 254.74, ALogP 2.66, HBA 3, HBD 1, PSA 37.79, QED 0.86
Compound (SMILES): Nc1nccc2cc(O[C@H]3CCCN(Cc4ccccc4)C3)ccc12
InChIKey: IZFFAYAQVHNZHH-IBGZPJMESA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human THP cells assessed as inhibition of MCP1-induced cell migration
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 333.43, ALogP 3.86, HBA 4, HBD 1, PSA 51.38, QED 0.79
Compound (SMILES): CCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
InChIKey: CTGVOLFEVRPTNS-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at recombinant oxytocin receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 513.73, ALogP 5.84, HBA 6, HBD 1, PSA 71.53, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(CNCC(C)C)cc3)n2)C2CCCC2)cc1
InChIKey: LZSJGBRKLXWGBL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at recombinant oxytocin receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 513.73, ALogP 5.7, HBA 6, HBD 1, PSA 71.53, QED 0.36
Compound (SMILES): CCN(CC)Cc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
InChIKey: QQOHHVBBSPVBNM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at recombinant oxytocin receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 513.73, ALogP 5.79, HBA 6, HBD 0, PSA 62.74, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(CNCC(C)(C)C)cc3)n2)C2CCCC2)cc1
InChIKey: AIIRTNRFIHOHNN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at recombinant oxytocin receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 527.76, ALogP 6.09, HBA 6, HBD 1, PSA 71.53, QED 0.35
Compound (SMILES): CCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
InChIKey: MWDHQTRUMQSCEX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at recombinant oxytocin receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 499.7, ALogP 5.45, HBA 6, HBD 1, PSA 71.53, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(CNCC4CCCCC4)cc3)n2)C2CCCC2)cc1
InChIKey: LJDVQUIEOMPMNW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at recombinant oxytocin receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 553.79, ALogP 6.62, HBA 6, HBD 1, PSA 71.53, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(CNCc4ccoc4)cc3)n2)C2CCCC2)cc1
InChIKey: IJLFSDUMPYNLFI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at recombinant oxytocin receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 537.71, ALogP 5.84, HBA 7, HBD 1, PSA 84.67, QED 0.26
Compound (SMILES): COc1ccc(CNCc2ccc(-c3nc(CN(C4CCCC4)S(=O)(=O)c4ccc(OC)cc4)cs3)cc2)cc1
InChIKey: YPQMJUGTEBCYES-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at recombinant oxytocin receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 577.77, ALogP 6.25, HBA 7, HBD 1, PSA 80.76, QED 0.21
Compound (SMILES): c1cc2nc3c(c(N4CCC4)n2n1)CCNCC3
InChIKey: OXSBNXICTJBRGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 243.31, ALogP 0.63, HBA 5, HBD 1, PSA 45.46, QED 0.8
Compound (SMILES): c1cc2nc3c(c(N4CCCC4)n2n1)CCNCC3
InChIKey: SZYAPIOMACUCDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 2242 nM (pChEMBL 5.650000095367432)
Descriptors: MW 257.34, ALogP 1.02, HBA 5, HBD 1, PSA 45.46, QED 0.83
Compound (SMILES): c1cc2nc3c(c(N4CCCCC4)n2n1)CCNCC3
InChIKey: UROKAICMVLKJBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 2848 nM (pChEMBL 5.539999961853027)
Descriptors: MW 271.37, ALogP 1.41, HBA 5, HBD 1, PSA 45.46, QED 0.85
Compound (SMILES): CCNc1c2c(nc3ccnn13)CCNCC2
InChIKey: XEJGTSRXQHSTCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 231.3, ALogP 0.85, HBA 5, HBD 2, PSA 54.25, QED 0.8
Compound (SMILES): c1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIKey: KEOBEGKGLRTEQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 335.41, ALogP 1.69, HBA 6, HBD 1, PSA 54.69, QED 0.79
Compound (SMILES): Fc1ccccc1OC1CN(c2c3c(nc4ccnn24)CCNCC3)C1
InChIKey: PVOIHXADHTXDSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 353.4, ALogP 1.82, HBA 6, HBD 1, PSA 54.69, QED 0.78
Compound (SMILES): Fc1cccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)c1
InChIKey: UACUIHOXTMUHHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.4, ALogP 1.82, HBA 6, HBD 1, PSA 54.69, QED 0.78
Compound (SMILES): Fc1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIKey: NQECMVQSEVFPOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 353.4, ALogP 1.82, HBA 6, HBD 1, PSA 54.69, QED 0.78
Compound (SMILES): COc1ccccc1OC1CN(c2c3c(nc4ccnn24)CCNCC3)C1
InChIKey: ZXMLRTRVPLFERQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 365.44, ALogP 1.69, HBA 7, HBD 1, PSA 63.92, QED 0.76
Compound (SMILES): O=c1[nH]c(=O)n(CCCCCCCCP(=O)(O)O)c2c[nH]cc12
InChIKey: JLLCVMXCBQCMGV-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of [3H]methylthymidine binding to human placenta thymidine phosphorylase after 20 mins by scintillation counting
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 343.32, ALogP 1.54, HBA 4, HBD 4, PSA 128.18, QED 0.41
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(-c2ccc(OC(F)(F)F)cc2)cc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21
InChIKey: CZSPPTVCJPFLSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.62, ALogP 6.31, HBA 4, HBD 2, PSA 72.36, QED 0.39
Compound (SMILES): CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: CANCTKXGRVNXFP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN([C@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JTCAGRAKUAAYDY-HNNXBMFYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki > 21660 nM (pChEMBL 4.664000034332275)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3c(F)cccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: OPXCBJVNMQMZLE-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JVXQRIFGHAEUFO-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 1872 nM (pChEMBL 5.730000019073486)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BEMUNJONNGSREM-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Prostanoid receptor binding assay (TBXA2R)
Measurement: Ki > 6489 nM (pChEMBL 5.188000202178955)
Descriptors: MW 494.57, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.56
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LUSAWDRMCLUELC-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: UXIMHFFPUFDJNE-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 3949 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.92, ALogP 3.7, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(C(F)(F)F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BAURARYTOUFKMG-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 1518 nM (pChEMBL 5.820000171661377)
Descriptors: MW 484.47, ALogP 4.06, HBA 4, HBD 1, PSA 79.61, QED 0.55
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(C#N)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: WAOXAIPADUUGNA-MRXNPFEDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki > 7139 nM (pChEMBL 5.145999908447266)
Descriptors: MW 441.48, ALogP 2.91, HBA 5, HBD 1, PSA 103.4, QED 0.66
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(S(C)(=O)=O)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: QUJFXQDGLUHQBS-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki > 7247 nM (pChEMBL 5.139999866485596)
Descriptors: MW 494.57, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.56
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(-c4ccccc4)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LLOKGCTYZOPODZ-OAQYLSRUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 492.57, ALogP 4.71, HBA 4, HBD 1, PSA 79.61, QED 0.42
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)c(F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: HQGWUEBEBDOPRO-CYBMUJFWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YGUQHAZHYUGNIM-CYBMUJFWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3c(Cl)cc(Cl)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: VCDLMAGYVHUZLO-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 485.36, ALogP 4.35, HBA 4, HBD 1, PSA 79.61, QED 0.58
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)c(Cl)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JFYFIDPAUZVPFW-CYBMUJFWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 468.91, ALogP 3.84, HBA 4, HBD 1, PSA 79.61, QED 0.62
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cccc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: OTGREDPOEXITQK-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 2152 nM (pChEMBL 5.670000076293945)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)cc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BPDFPUCEDRYHJW-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: ZYXLFPFPUDKFET-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.45, ALogP 2.7, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): CCN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NIZANMQTGOOGPX-MRXNPFEDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 2142 nM (pChEMBL 5.670000076293945)
Descriptors: MW 430.5, ALogP 3.43, HBA 4, HBD 1, PSA 79.61, QED 0.65
Compound (SMILES): CCCCCN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: TWVFYVBKIHXAPO-LJQANCHMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 472.58, ALogP 4.6, HBA 4, HBD 1, PSA 79.61, QED 0.46
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(CC1CC1)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: ONYPZLDHENOVTO-GOSISDBHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 1222 nM (pChEMBL 5.909999847412109)
Descriptors: MW 456.54, ALogP 3.82, HBA 4, HBD 1, PSA 79.61, QED 0.59
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: OHOXPFJGCQEEJL-OAQYLSRUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 1569 nM (pChEMBL 5.800000190734863)
Descriptors: MW 510.56, ALogP 4.75, HBA 4, HBD 1, PSA 79.61, QED 0.39
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(CC(F)(F)F)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: OELVPGVSMLPSGD-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 1357 nM (pChEMBL 5.869999885559082)
Descriptors: MW 484.47, ALogP 3.98, HBA 4, HBD 1, PSA 79.61, QED 0.54
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccccc1F
InChIKey: WKPUEDQDHPFFTJ-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki > 21160 nM (pChEMBL 4.673999786376953)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: SZUQIEBFJCOGKN-MRXNPFEDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki > 5591 nM (pChEMBL 5.252999782562256)
Descriptors: MW 412.51, ALogP 3.21, HBA 4, HBD 1, PSA 79.61, QED 0.7
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1cccc(F)c1
InChIKey: SODQSSJGFHHIJH-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki > 7054 nM (pChEMBL 5.1519999504089355)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): Cc1cccc(S(=O)(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)c1
InChIKey: KCJLSZJRHOVMDP-MRXNPFEDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki > 5591 nM (pChEMBL 5.252999782562256)
Descriptors: MW 412.51, ALogP 3.21, HBA 4, HBD 1, PSA 79.61, QED 0.7
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccccc1
InChIKey: OPMDRGUSNDLALA-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki > 7054 nM (pChEMBL 5.1519999504089355)
Descriptors: MW 398.48, ALogP 2.9, HBA 4, HBD 1, PSA 79.61, QED 0.72
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VWOZHKOGAUJLBW-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 1039 nM (pChEMBL 5.980000019073486)
Descriptors: MW 432.93, ALogP 3.56, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ISLILOFABYJESN-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 2118 nM (pChEMBL 5.670000076293945)
Descriptors: MW 466.48, ALogP 3.92, HBA 4, HBD 1, PSA 79.61, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)cc1
InChIKey: FABSXONIHXZYLC-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki > 7096 nM (pChEMBL 5.14900016784668)
Descriptors: MW 428.51, ALogP 2.91, HBA 5, HBD 1, PSA 88.84, QED 0.65
Compound (SMILES): CCc1ccc(S(=O)(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)cc1
InChIKey: FYKLNMNGLAUVLV-QGZVFWFLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki > 5591 nM (pChEMBL 5.252999782562256)
Descriptors: MW 426.54, ALogP 3.47, HBA 4, HBD 1, PSA 79.61, QED 0.65
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)Cc1ccc(F)cc1
InChIKey: GKCUCOILFCQCEO-QGZVFWFLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki > 5745 nM (pChEMBL 5.241000175476074)
Descriptors: MW 430.5, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.65