lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: NLHMBBKPLFEDFA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 431.42, ALogP 5.9, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccc(N)cc2)n1
InChIKey: FNOHHJHSNNPXEW-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Tested for inhibition of Tumor necrosis factor, alpha in human whole blood
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 528.66, ALogP 5.26, HBA 7, HBD 3, PSA 106.67, QED 0.28
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSTZMXCBWJGKHG-CUYWLFDKSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.39, ALogP 0.45, HBA 8, HBD 6, PSA 139.84, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(N)c2)n1
InChIKey: CKKYQUBTMVTTRV-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Tested for inhibition of Tumor necrosis factor, alpha in human whole blood
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 528.66, ALogP 5.26, HBA 7, HBD 3, PSA 106.67, QED 0.28
Compound (SMILES): COC(=O)N[C@@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: JKHYOWBRQRJSTQ-OAQYLSRUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 468.48, ALogP 5.76, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: MXWDSZWTBOCWBK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 307.39, ALogP 1.94, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: QPEKZONCKALHGN-ANDANUJZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 462.5, ALogP 5.48, HBA 7, HBD 1, PSA 111.26, QED 0.24
Compound (SMILES): c1ccc(CN2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1
InChIKey: ZVSYVUQYFJBBHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 2169 nM (pChEMBL 5.659999847412109)
Descriptors: MW 408.55, ALogP 4.86, HBA 4, HBD 0, PSA 24.3, QED 0.46
Compound (SMILES): CCC1=CC2Cc3nc4cccc(F)c4c(N)c3C(C1)C2
InChIKey: TUVOGCOVFCKQFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) in human serum
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 282.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CCC1=CC2Cc3nc4cc(C)cc(C)c4c(N)c3C(C1)C2
InChIKey: GOVGODJNGLRRGL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) in human serum
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 292.43, ALogP 4.82, HBA 2, HBD 1, PSA 38.91, QED 0.77
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccn4)CC3)cn2-c2ccccc2)cc1
InChIKey: YATVHWPPUPOJPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 2016 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.51, ALogP 4.26, HBA 5, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): CCC1=CC2Cc3nc4cc(F)cc(F)c4c(N)c3C(C1)C2
InChIKey: AQTFLSFWSDSMCO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) in human serum
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 300.35, ALogP 4.48, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: VTGBZWHPJFMTKS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): c1ccc(CCCNCCCCNCCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: DKFCKRNSTGLFQA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 416.61, ALogP 5.38, HBA 3, HBD 2, PSA 33.29, QED 0.33
Compound (SMILES): CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1
InChIKey: MGVRNMUKTZOQOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.22, ALogP 3.03, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@@H](C)CN1
InChIKey: GFDDXUQTWACMNH-KGLIPLIRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 232.37, ALogP 2.3, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
InChIKey: FTOFUXGQJCLRCU-UOXQYSJJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory concentration against dog plasma renin at pH 7.4
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 705.97, ALogP 4.74, HBA 8, HBD 4, PSA 144.75, QED 0.14
Compound (SMILES): CCN(CC)CCc1c[nH]c2cccc(O)c12
InChIKey: OHHYMKDBKJPILO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 232.33, ALogP 2.76, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): CCN(CC)CCc1c[nH]c2cc(F)ccc12
InChIKey: RPWUTEXLVPDNEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 234.32, ALogP 3.19, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccccc12
InChIKey: LSSUMOWDTKZHHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 216.33, ALogP 3.05, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): c1ccc(CCCN2CCNCC2)cc1
InChIKey: LOJCUYCKDGYLJH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 204.32, ALogP 1.52, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1C/C=C/c1ccccc1
InChIKey: PAMWYTGSEASMOS-GOHAXOGJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 476.61, ALogP 6.18, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: LTZHSBVHIKMMIM-GZHXFNRCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.43, ALogP 4.43, HBA 5, HBD 1, PSA 68.12, QED 0.61
Compound (SMILES): c1ccc(CCCN2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: NTNUZVAWJJOFJL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 322.5, ALogP 3.87, HBA 2, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): CN(CCc1cccc(Cl)c1)CCN1CCCC1
InChIKey: QVJINWATNLFUKY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was evaluated against sigma-1 binding site in guinea pig, using [3H]- -(+)- Pentazocine
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 266.82, ALogP 2.91, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCCCC1
InChIKey: UPBDZILZTPVMPX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 329.32, ALogP 4.34, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CC(C)Nc1ccc(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: ZCPXZBSZFSAVGC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.54, ALogP 2.22, HBA 7, HBD 6, PSA 176.32, QED 0.16
Compound (SMILES): Fc1ccc(C(OCCN2CCC[C@H]2CNCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: RNMMMKSJGRTVQB-NDEPHWFRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.6, ALogP 5.76, HBA 3, HBD 1, PSA 24.5, QED 0.35
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NNPGQYMXSXYOPB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for binding against Dopamine transporter using radioligand as [3H]-RTI 55
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 578.65, ALogP 6.77, HBA 4, HBD 0, PSA 24.94, QED 0.17
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: ZGCGQHXDUDCCCX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2055.6 nM (pChEMBL 5.690000057220459)
Descriptors: MW 542.33, ALogP 4.98, HBA 4, HBD 3, PSA 68.87, QED 0.25
Compound (SMILES): COc1cc2c(CCN(C)C)c[nH]c2cc1F
InChIKey: OYPGINCEFFIAET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 236.29, ALogP 2.42, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(OC)cc12
InChIKey: KGDVJQQWCDDEPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 246.35, ALogP 3.06, HBA 2, HBD 1, PSA 28.26, QED 0.85
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1CCCc1ccccc1
InChIKey: XFHMIYUKNNXRRC-FTJBHMTQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)cc(Cl)c4c(N)c3C(C1)C2
InChIKey: RSDNICWRHUAZOZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) in human serum
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.26, ALogP 5.51, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): CC(C)Nc1ccc(-c2cc(N)cc(N)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: RSRFHMTXQRECCQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.54, ALogP 2.1, HBA 7, HBD 6, PSA 165.04, QED 0.18
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
InChIKey: BWEKAFCCTNIBFD-UONOGXRCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Receptor activation after 10 uM application and 300 uM of ACh for Nicotinic acetylcholine receptor alpha7
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)cc1
InChIKey: RCOGIBMVENMBNJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Tested for inhibition of Tumor necrosis factor, alpha in human whole blood
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 519.65, ALogP 7.29, HBA 5, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): Oc1cccc(CCCNC[C@@H]2CCCN2CCOC(c2ccccc2)c2ccccc2)c1
InChIKey: HOPRSKLHOFECQR-MHZLTWQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 444.62, ALogP 5.19, HBA 4, HBD 2, PSA 44.73, QED 0.38
Compound (SMILES): CC1(C)CN(CCCc2ccccc2)CCN(CCOC(c2ccccc2)c2ccccc2)C1
InChIKey: PMRSEBICFQGPAR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 456.67, ALogP 6.07, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
InChIKey: HRRBJVNMSRJFHQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cn2-c2ccccc2)cc1
InChIKey: RULCKCZJCPRPHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 4.86, HBA 4, HBD 0, PSA 24.3, QED 0.48
Compound (SMILES): Clc1cccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1
InChIKey: FISSWGCIUFVFKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 428.97, ALogP 5.51, HBA 4, HBD 0, PSA 24.3, QED 0.42
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3cccnc3)c3ccccc23)cc1
InChIKey: PQRNFUISVXRWPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 519.65, ALogP 7.29, HBA 5, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: JKHYOWBRQRJSTQ-NRFANRHFSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 468.48, ALogP 5.76, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): Fc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIKey: NKRWGVAMPNUXFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.51, ALogP 5, HBA 4, HBD 0, PSA 24.3, QED 0.46
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cn(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2)CC1
InChIKey: OUQCDNRPXRIJIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 474.56, ALogP 5.54, HBA 5, HBD 0, PSA 33.53, QED 0.35
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC(=O)O[C@](C)(CC/C=C\C#N)[C@H]3CC[C@]12C
InChIKey: PIKMPFHAGPWQAM-KLWPKOLZSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity tested against Human CD45 Phosphatase (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.65, ALogP 7.07, HBA 3, HBD 0, PSA 50.09, QED 0.32
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NCc2ccccn2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: VFQLHOJNCNGPIK-AREMUKBSSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 501.55, ALogP 6.59, HBA 3, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2ccccn2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: VFQLHOJNCNGPIK-SANMLTNESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 501.55, ALogP 6.59, HBA 3, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: MEUCPCLKGZSHTA-XYAYPHGZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Competitive antagonism of GnRH-induced response in the reporter gene assay
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1632.29
Compound (SMILES): Fc1ccc(C(OCCN2CCCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: XXURTKGAFDGDML-XBXARRHUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 462.58, ALogP 5.79, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): O=C1CC(CN2CCN(c3ncccn3)CC2)Cc2occc21
InChIKey: FLXRQZHNCDCQLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 1.64, HBA 6, HBD 0, PSA 62.47, QED 0.86
Compound (SMILES): c1ccc(CCCNC2CCCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: ZYUGAHBWNOIKHF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 442.65, ALogP 5.87, HBA 3, HBD 1, PSA 24.5, QED 0.38
Compound (SMILES): O=C(CCCCN1CCN(CC2CC(=O)c3ccoc3C2)CC1)c1ccc(F)cc1
InChIKey: MFOZPYTUDQEMMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against Dopamine receptor D2
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 412.51, ALogP 3.83, HBA 5, HBD 0, PSA 53.76, QED 0.49
Compound (SMILES): CN(C)CCc1c[nH]c2c(F)ccc(O)c12
InChIKey: LPDHCZRVHHMQEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 222.26, ALogP 2.12, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): COc1ccc(C2(O)CCN(CCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: FFRLOIAKURWWBT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 440.59, ALogP 5.27, HBA 4, HBD 1, PSA 56.49, QED 0.52
Compound (SMILES): c1ccc(C(OCCN2CCCNCC2)c2ccccc2)cc1
InChIKey: ZCMCGIXZJYXQDQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 310.44, ALogP 3.09, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): c1ccc(CCCN2CCCCC(NCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: RFRAMHBONGDSJV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 442.65, ALogP 5.87, HBA 3, HBD 1, PSA 24.5, QED 0.38
Compound (SMILES): CN(C)CCc1c[nH]c2cc(F)cc(O)c12
InChIKey: CMRIBSGIDFNZGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 222.26, ALogP 2.12, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): COc1ccc2[nH]cc(CCN(C)C)c2c1F
InChIKey: CTEKFOKTEGQYLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 236.29, ALogP 2.42, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): Fc1ccc(C(OCCN2CCCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: DUNNQMCSUALPMK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 464.6, ALogP 5.71, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIKey: MRIVKIPSMKCJEX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity in LLC-PK1 cells by Norepinephrine transporter binding assay by using [125I]-IPT as a radioligand
Measurement: Ki = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.81, ALogP 4.6, HBA 4, HBD 0, PSA 46.38, QED 0.59
Compound (SMILES): CCCCC1(O)CCN(CCCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIKey: XQJJPORTUWZGIY-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.57, ALogP 5.29, HBA 3, HBD 1, PSA 47.26, QED 0.63
Compound (SMILES): O=C1CC(CN2CCN(c3ccccn3)CC2)Cc2occc21
InChIKey: IVSGQJPRVWTHND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against Dopamine receptor D2
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 311.38, ALogP 2.24, HBA 5, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: ZWNUQDJANZGVFO-YHSALVGYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 1533.24
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1c(Cl)cc(C(=O)NC(CCC(=O)O)C(=O)O)cc1Cl
InChIKey: BJWCOCPYUFMOQD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: The compound was evaluated in vitro for inhibition of purified L1210 dihydrofolate reductase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 546.37, ALogP 2.91, HBA 8, HBD 5, PSA 178.97, QED 0.24
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12
InChIKey: KRVXMNNRSSQZJP-PHFHYRSDSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inhibition of GST-tagged human CAR LBD incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 338.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 274.45, ALogP 4.56, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): O=C1CC(CN2CCN(c3ccccc3)CC2)Cc2occc21
InChIKey: WTEKLQYQDYLCLO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against Dopamine receptor D2
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.85, HBA 4, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): CNCCN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: VAIUDQXXZGHICS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 2.94, HBA 3, HBD 1, PSA 24.5, QED 0.77
Compound (SMILES): CC(C)(CN)CNCCOC(c1ccccc1)c1ccccc1
InChIKey: AUSBQGUOSUIIQF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.46, ALogP 3.37, HBA 3, HBD 2, PSA 47.28, QED 0.7
Compound (SMILES): CN(CCCc1ccccc1)CCN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: RLHULZKZUDFBGK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 416.61, ALogP 5.29, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): c1ccc(CCCN2CCCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IRSSQYPVPPWBSQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 428.62, ALogP 5.43, HBA 3, HBD 0, PSA 15.71, QED 0.43
Compound (SMILES): c1ccc(C(OCCN2CCNCC2)c2ccccc2)cc1
InChIKey: MBFDHHKTIBKZNR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 296.41, ALogP 2.7, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1CCCc1ccccc1
InChIKey: CNCNZYATGYMZNQ-RPWUZVMVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 478.63, ALogP 6.1, HBA 3, HBD 0, PSA 15.71, QED 0.35
Compound (SMILES): c1ccc(CCCNC[C@H]2CCCN2CCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: GHAOQDNUNJNCCJ-MUUNZHRXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 428.62, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.39
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CC[S+]([O-])CC3)c3ccccc23)cc1
InChIKey: UQDWAVPZBOQOCI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Tested for inhibition of Tumor necrosis factor, alpha in human whole blood
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 559.74, ALogP 5.72, HBA 6, HBD 2, PSA 94.48, QED 0.28
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1CCOC(c1ccccc1)c1ccccc1
InChIKey: LIDYDSLIYWWVDI-RNPORBBMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 534.74, ALogP 6.99, HBA 4, HBD 0, PSA 24.94, QED 0.2
Compound (SMILES): c1ccc(C(OCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: OYZBDSAALZWYTR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for binding against Dopamine transporter using radioligand as [3H]-RTI 55
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 506.69, ALogP 6.22, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): Fc1ccc(C(OCCN2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: WYRSBHWYBFSZIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.39, ALogP 2.98, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): CN1CCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
InChIKey: ZNYNSJDQHMXNFR-QWHCGFSZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Recovery following a 5 min wash after 10 uM application and 300 uM of ACh for Nicotinic acetylcholine receptor alpha7
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 233.31, ALogP 2.18, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2)CC1
InChIKey: YKZBAGIEZBPODW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 259.2 nM (pChEMBL 6.590000152587891)
Descriptors: MW 460.53, ALogP 5.15, HBA 5, HBD 0, PSA 33.53, QED 0.4
Compound (SMILES): Fc1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cn2-c2ccc(F)cc2)cc1
InChIKey: OCPUMUSLGLBFKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 430.5, ALogP 5.14, HBA 4, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)c(Cl)c1
InChIKey: QNPWCABZSJTCIO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: The compound was evaluated in vitro for inhibition of purified L1210 dihydrofolate reductase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 511.92, ALogP 2.26, HBA 8, HBD 5, PSA 178.97, QED 0.25
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1Cl
InChIKey: VHZDFZANLWPDDS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: The compound was evaluated in vitro for inhibition of purified L1210 dihydrofolate reductase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 511.92, ALogP 2.26, HBA 8, HBD 5, PSA 178.97, QED 0.25
Compound (SMILES): C(=C/N1CCCNCC1)\Cc1ccccc1
InChIKey: ALJLMPFHDQCDHS-NYYWCZLTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 216.33, ALogP 2.04, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIKey: VVYABMSSBXSXFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 171.5 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.58, ALogP 5.26, HBA 5, HBD 0, PSA 33.53, QED 0.39
Compound (SMILES): CN1CCN(Cc2cn(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIKey: HQPLZLFCIJHWSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.45, ALogP 3.29, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)c(C)c1
InChIKey: QXYWKDBPARNGDQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: The compound was evaluated in vitro for inhibition of purified L1210 dihydrofolate reductase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.5, ALogP 1.91, HBA 8, HBD 5, PSA 178.97, QED 0.26
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1C/C=C/c1ccccc1
InChIKey: NQBRJWVFVDOVMT-GIJMSBLHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 440.63, ALogP 5.9, HBA 3, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): O=C(CCCN1CCN(CC2CC(=O)c3ccoc3C2)CC1)c1ccc(F)cc1
InChIKey: UHYVILBATXSTKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Compound was evaluated for antagonism against serotonin (5-hydroxytryptamine 2B receptor ) receptor
Measurement: Kd = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 398.48, ALogP 3.44, HBA 5, HBD 0, PSA 53.76, QED 0.67
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1
InChIKey: ANYGZQHMXQTJQV-CVEARBPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for binding affinity against dopamine transporter using radioligand as [3H]-RTI 55
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 360.45, ALogP 3.75, HBA 3, HBD 1, PSA 24.5, QED 0.85
Compound (SMILES): CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1N
InChIKey: USYMRZQDAPXSPI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity in LLC-PK1 cells by Norepinephrine transporter binding assay by using [125I]-IPT as a radioligand
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 310.83, ALogP 4.27, HBA 3, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): Cc1cnsc1-c1ccccc1OCC1=NCCN1
InChIKey: NBTBSFIAXGORAY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 273.36, ALogP 2.5, HBA 5, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): CCC(C)(C)C
InChIKey: HNRMPXKDFBEGFZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 86.18, ALogP 2.44, HBA 0, HBD 0, PSA 0, QED 0.42
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1
InChIKey: SMWLSBSKAOWHDQ-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.47, ALogP 3.47, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): C(=C/c1ccccc1)\CN1CCCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: ZKPGBGRZLGOWBB-GXDHUFHOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.6, ALogP 5.51, HBA 3, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@@H](C)CN1CCCc1ccccc1
InChIKey: LKOCZDGKQPKBPV-SZPZYZBQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.55, ALogP 4.65, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): Cc1cc(-c2ccccc2OCC2=NCCN2)sn1
InChIKey: MAIIYZVIEWXUSC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 273.36, ALogP 2.5, HBA 5, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): Cc1csc(-c2ccccc2OCC2=NCCN2)n1
InChIKey: BWPVUBRWPURGHZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 273.36, ALogP 2.5, HBA 5, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: HWRKZNBGZMBBTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 336.34, ALogP 2.5, HBA 4, HBD 1, PSA 62.4, QED 0.67
Compound (SMILES): C[C@H](O)CNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1
InChIKey: KCXCFBQZWGUDQC-ZDUSSCGKSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAP kinase-activated protein kinase 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 4.22, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): Fc1ccc(C(OCCN2CCCNCC2)c2ccc(F)cc2)cc1
InChIKey: ALYNPRFOXHAEDW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 346.42, ALogP 3.37, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2occc21
InChIKey: XFBPGUPMMWBWAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity against serotonin ( 5-hydroxytryptamine 2A receptor ) receptor
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 355.41, ALogP 3.76, HBA 4, HBD 0, PSA 50.52, QED 0.78
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2occc21
InChIKey: RJXYBXCQVVCCAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5HT2C receptor
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 368.41, ALogP 4.18, HBA 5, HBD 0, PSA 59.48, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccoc3C2)CC1
InChIKey: KDVQFYXINILZBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against Dopamine receptor D2
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP 2.86, HBA 5, HBD 0, PSA 45.92, QED 0.86
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: IDIJUWFVRXORPJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 receptor expressed in human T-REx-293 cells assessed as inhibition of menthol-induced 45calcium influx treated 5 mins before menthol challenge measured after 5 mins
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 294.4, ALogP 3.85, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): COc1ccc(CNC(=O)/C=C/c2ccc3[nH]cc(CCN(C)C)c3c2)cc1
InChIKey: LBVZWEWTNUDWNS-YRNVUSSQSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 377.49, ALogP 3.61, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CF)cc1N
InChIKey: OTCJLGGVKHCDCO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro displacement of [3H]GBR-12935 from human dopamine transporter expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.41, ALogP 3.95, HBA 3, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: RIQXJVJIJZOICG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells.
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 364.39, ALogP 3.28, HBA 4, HBD 1, PSA 62.4, QED 0.6
Compound (SMILES): CN(C)C(=O)c1ccccc1Sc1cc(N)c(Cl)cc1[N+](=O)[O-]
InChIKey: OXRWXRTYMZEFKF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity in LLC-PK1 cells by Norepinephrine transporter binding assay by using [125I]-IPT as a radioligand
Measurement: Ki = 15050 nM (pChEMBL 4.820000171661377)
Descriptors: MW 351.82, ALogP 3.68, HBA 5, HBD 1, PSA 89.47, QED 0.52
Compound (SMILES): c1ccc(CCCN2CCCCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: OROJBVXOPXWKMA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): NCCCCNCCOC(c1ccccc1)c1ccccc1
InChIKey: QIUQNJJBWMDVGP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 298.43, ALogP 3.12, HBA 3, HBD 2, PSA 47.28, QED 0.66
Compound (SMILES): CC(C)(CNCCCc1ccccc1)CNCCOC(c1ccccc1)c1ccccc1
InChIKey: IOIBNVSZPMMFKU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 430.64, ALogP 5.63, HBA 3, HBD 2, PSA 33.29, QED 0.33
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1CCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CBIYBJFMBUATEB-WMPKNSHKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 606.7, ALogP 7.55, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): c1ccc(CCCNC[C@@H]2CCCN2CCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: GHAOQDNUNJNCCJ-NDEPHWFRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 428.62, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.39
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccn2)c1=O
InChIKey: OWCMVQFLPIOYNL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.46, ALogP 1.75, HBA 8, HBD 3, PSA 127.82, QED 0.48