lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-HRAATJIYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from recombinant human GluN1a/GluN2B expressed in L(tk-)cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CCN(C)CCO)cc3)c3ncnc(N)c23)c1
InChIKey: DYVPNYHYZSMFSR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-receptor kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 417.51, ALogP 3.14, HBA 7, HBD 2, PSA 89.43, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/CycE using HHASPRK as substrate by ESI-MS analysis
Measurement: Ki = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk7/recombinant human full-length Cyclin H expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk9/human full-length Cyclin T expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B1 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/Cyclin D1 (unknown origin) expressed in baculovirus infected insect cells using pRb (792 to 928 residues) as substrate
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A expressed in baculovirus infected Sf9 insect cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to recombinant human CDK2/CyclinA by SPR assay
Measurement: Kd = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(C(F)(F)F)cn12
InChIKey: XSYYUVNSBNMFQP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 472.34, ALogP 6.52, HBA 3, HBD 0, PSA 37.61, QED 0.39
Compound (SMILES): COc1cc(Cl)ccc1OCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: NYKHMWVVGNMFGN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 382.29, ALogP 4.28, HBA 4, HBD 0, PSA 30.93, QED 0.75
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CC(COC(C)=O)COP(=O)(O)O
InChIKey: GRNDXUPUOYPZJB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 393.72, ALogP 0.81, HBA 9, HBD 3, PSA 148.69, QED 0.33
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)NCc1ccc(-c2ccccc2)cc1
InChIKey: DXRVTWFKLDNABL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 384.51, ALogP 3.02, HBA 3, HBD 3, PSA 86.88, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)NCc1ccc(F)cc1
InChIKey: PKKHALFYNPLZAY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 326.4, ALogP 1.5, HBA 3, HBD 3, PSA 86.88, QED 0.61
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)NCc1ccc(C(F)(F)F)cc1
InChIKey: MBIGGJXFXHKTMH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 376.4, ALogP 2.38, HBA 3, HBD 3, PSA 86.88, QED 0.59
Compound (SMILES): Cc1cccc(CN2CCC(CC(=O)N3c4ccccc4CC3C)CC2)c1
InChIKey: RYPURVOUHFFJCE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 362.52, ALogP 4.57, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CC1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: URRXCOKWLLNWKL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 382.94, ALogP 4.92, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): Cc1ccccc1/C=C1\CCCc2ccccc2C1=O
InChIKey: ACZBCHAUHNAVHQ-GHRIWEEISA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.35, ALogP 4.6, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12)N1CCCC1
InChIKey: RFVUCJJSCWRYIR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 374.27, ALogP 4.47, HBA 3, HBD 0, PSA 37.61, QED 0.68
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Br)cn12
InChIKey: DZDWCJAJGWKTRZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.79, ALogP 5.61, HBA 3, HBD 0, PSA 37.61, QED 0.47
Compound (SMILES): Cc1ccccc1CN1CCN(CC(=O)N2c3ccccc3CC2C)CC1
InChIKey: FMBYZLSHWCEAOV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2cccc(OC(F)(F)F)c2)CC1
InChIKey: IXMZAEHXCUOHCK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 433.47, ALogP 3.68, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): COc1ccc(CN2CCN(CC(=O)N3c4ccccc4CC3C)CC2)cc1
InChIKey: DSNCXRXGMZSRBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 2094 nM (pChEMBL 5.679999828338623)
Descriptors: MW 379.5, ALogP 2.79, HBA 4, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): COC(=O)CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: RNAWAVORHZUABK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity against Dihydrofolate reductase of Escherichia coli
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 390.44, ALogP 1.97, HBA 9, HBD 2, PSA 131.81, QED 0.46
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc3c(c2)/C(=C/c2cn(C)c4ccc(OC)cc24)C(=O)N3)cc1
InChIKey: KPEHXZSIMKSBHX-MSXFZWOLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.58, ALogP 4.17, HBA 6, HBD 2, PSA 98.66, QED 0.37
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c(C)cc(Br)cn12
InChIKey: PJTBKEKZQLJZTM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 428.37, ALogP 5.26, HBA 3, HBD 0, PSA 37.61, QED 0.51
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccccc2)c1
InChIKey: IWFHVAAFIDSBRL-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL1 cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccccc1
InChIKey: ZWTRSTWJBWJEFR-VAWYXSNFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Br)cc(Br)cn12
InChIKey: MMSZQFBSGQAGMS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 527.69, ALogP 6.37, HBA 3, HBD 0, PSA 37.61, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(SCCO)c(F)c1
InChIKey: IQXIDCDQCNFSPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 251.3, ALogP 0.56, HBA 4, HBD 2, PSA 80.39, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: VBJIOVOOUYYUNI-DITHBEATSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Glucagon receptor binding measured as 50% inhibitory concentration
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 3502.84
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2c[nH]cn2)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: YQWJBJOQENDGAG-ZSUJEITNSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Glucagon receptor binding measured as 50% inhibitory concentration
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 3492.84
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(C#N)cc1N
InChIKey: UVWLEPXXYOYDGR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity on cloned Serotonin transporter
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 283.4, ALogP 3.35, HBA 4, HBD 1, PSA 53.05, QED 0.87
Compound (SMILES): CNc1ncnc2c1ncn2CCC(COP(=O)(O)O)COP(=O)(O)O
InChIKey: AUZJPSRVAZOKSZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.25, ALogP 0.09, HBA 9, HBD 5, PSA 189.15, QED 0.33
Compound (SMILES): CCOC(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Br)cn12
InChIKey: LDJQIBIHQYZDLH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 393.67, ALogP 4.52, HBA 4, HBD 0, PSA 43.6, QED 0.61
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)NCc1ccc(Br)cc1
InChIKey: KPRWXVYOWPGIAP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 387.3, ALogP 2.12, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): CCOC(=O)Cc1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cn12
InChIKey: XDYLXEYGLNTJPM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 325.32, ALogP 3.02, HBA 6, HBD 0, PSA 86.74, QED 0.41
Compound (SMILES): Cc1ccc(CN2CCC(CC(=O)N3c4ccccc4CC3C)CC2)cc1
InChIKey: JUCOWYBTHHKLNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 362.52, ALogP 4.57, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CCCCO)cc1
InChIKey: NCRQTZXHMKBWLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 229.3, ALogP 0.65, HBA 3, HBD 2, PSA 80.39, QED 0.73
Compound (SMILES): CC(C)CNCCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1
InChIKey: CMLMIINENSPQKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 340.49, ALogP 0.8, HBA 6, HBD 2, PSA 106.33, QED 0.68
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(Cn2c(CC)nc3ccccc32)c2ccccc2)CC1
InChIKey: RBVAVRHWTOQOLQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 550.75, ALogP 7.06, HBA 5, HBD 0, PSA 50.6, QED 0.18
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CC1CCN(Cc2ccccc2Cl)CC1
InChIKey: XORPIXFTSZPDAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 382.94, ALogP 4.92, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CCCC(N)=O
InChIKey: YJHSHAAGDWUFBT-NVMNQCDNSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64725
Assay: Inhibition of SYK in rat RBL2H3 cells assessed as reduction in DNP-BSA-stimulated Fcepsilon receptor 1-mediated 5-HT release
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.51, ALogP 2.06, HBA 6, HBD 3, PSA 146.51, QED 0.47
Compound (SMILES): CCNS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2
InChIKey: RAYFYTPAQBKWDY-NVMNQCDNSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.48, ALogP 2.98, HBA 5, HBD 2, PSA 89.43, QED 0.63
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cn12
InChIKey: FBFAUVIWKUDMAF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 380.45, ALogP 4.1, HBA 5, HBD 0, PSA 80.75, QED 0.44
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: WSHBIOWJEQBSLU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 3823 nM (pChEMBL 5.420000076293945)
Descriptors: MW 433.47, ALogP 3.68, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): COC(=O)c1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCO
InChIKey: FCPZETADVJQVHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.35, ALogP -1.11, HBA 7, HBD 2, PSA 140.83, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c(CC1C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2C
InChIKey: YUFXVKVATYTTCX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 385.45, ALogP 2.11, HBA 5, HBD 2, PSA 103.42, QED 0.72
Compound (SMILES): CNC(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2
InChIKey: PFAPJAYUYRSASC-MFOYZWKCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64725
Assay: Inhibition of SYK in rat RBL2H3 cells assessed as reduction in DNP-BSA-stimulated Fcepsilon receptor 1-mediated 5-HT release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.4, ALogP 3.04, HBA 4, HBD 2, PSA 72.36, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(CCCC(=O)N3CCCCC3)c3ccccc13)C(=O)N2
InChIKey: UKJQVKCCCNRLME-JCMHNJIXSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 492.6, ALogP 3.57, HBA 5, HBD 2, PSA 114.5, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(CCCC(=O)N3CCOCC3)c3ccccc13)C(=O)N2
InChIKey: JKADGPOGQFJHIW-STZFKDTASA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 494.57, ALogP 2.42, HBA 6, HBD 2, PSA 123.73, QED 0.51
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C(C)(C)C)cc2)CC1
InChIKey: JHLGZIBTXUVCIJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 1918 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.59, ALogP 4.08, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): CC(C)c1ccc(CN2CCN(CC(=O)N3c4ccccc4CC3C)CC2)cc1
InChIKey: RCQMBKDEEJPXIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 1784 nM (pChEMBL 5.75)
Descriptors: MW 391.56, ALogP 3.91, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(C)(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: ZEZTUVDVWYRRGY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 581.72, ALogP 6.58, HBA 7, HBD 0, PSA 93.74, QED 0.11
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2c(CC)nc3ccccc32)c2ccccc2)CC1
InChIKey: GJIXUOZRDMDHKV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 595.74, ALogP 6.97, HBA 7, HBD 0, PSA 93.74, QED 0.09
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: YQCQEQGDXWNQQT-ZCJFERALSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 670.25, ALogP 6.76, HBA 5, HBD 2, PSA 97.98, QED 0.16
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: LUOBBLNPKHVPJK-ZCJFERALSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 635.81, ALogP 6.1, HBA 5, HBD 2, PSA 97.98, QED 0.18
Compound (SMILES): O=C1Nc2ccc(C(=O)c3cccs3)cc2/C1=C/C(=O)c1ccc[nH]1
InChIKey: VLBACQYHRPIVAY-RAXLEYEMSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 348.38, ALogP 3.53, HBA 4, HBD 2, PSA 79.03, QED 0.56
Compound (SMILES): CCOC(=O)Cc1c(-c2ccc(C)cc2)nc2ccc(C)cn12
InChIKey: RKFYYMREZGSLPU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 308.38, ALogP 3.72, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cnc2ccccc2c1
InChIKey: NNULNULBQFJNGI-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 448.55, ALogP 3.3, HBA 6, HBD 3, PSA 104.21, QED 0.34
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: LMLXAFRSRSRFFX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 522.69, ALogP 6.5, HBA 5, HBD 0, PSA 50.6, QED 0.21
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2ccccc21
InChIKey: MLKHXLFEYOOYEY-NVNXTCNLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64725
Assay: Inhibition of SYK in rat RBL2H3 cells assessed as reduction in DNP-BSA-stimulated Fcepsilon receptor 1-mediated 5-HT release
Measurement: EC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 353.4, ALogP 2.32, HBA 4, HBD 2, PSA 94.19, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2C
InChIKey: GNCKEUJKZQDWAH-APSNUPSMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 383.43, ALogP 2.33, HBA 5, HBD 2, PSA 103.42, QED 0.68
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: MHVPLSWUUSVXMG-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 417.48, ALogP 3.8, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): CCOC(=O)CCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: ZLGVETZHLAFRFE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity against Dihydrofolate reductase of Escherichia coli
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 390.44, ALogP 1.97, HBA 9, HBD 2, PSA 131.81, QED 0.46
Compound (SMILES): CCOC(=O)COc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: YDMIFJZJSFJERI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity against Dihydrofolate reductase of Escherichia coli
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 362.39, ALogP 1.19, HBA 9, HBD 2, PSA 131.81, QED 0.66
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CC1CC1(COP(=O)(O)O)COP(=O)(O)O
InChIKey: JOOHTGMCSCZVNR-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 457.7, ALogP 0.75, HBA 9, HBD 5, PSA 189.15, QED 0.26
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccc(C(=O)c4cccs4)cc32)cc1
InChIKey: GOPIQWAPDSIQCF-PDGQHHTCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.47, ALogP 4.54, HBA 4, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): CCOc1ccccc1OCC1CN(Cc2ccc(Cl)cc2)CCCO1
InChIKey: WWZLRPNFHINDPG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 375.9, ALogP 4.41, HBA 4, HBD 0, PSA 30.93, QED 0.72
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: WKOPAYFSYFJLIR-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 363.48, ALogP 2.1, HBA 5, HBD 3, PSA 91.32, QED 0.59
Compound (SMILES): COc1ccccc1SCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: HAKGQTIMTQSQHY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 363.91, ALogP 4.34, HBA 4, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(C)noc1CCc1cccc2ccccc12
InChIKey: QSQGMIGDWUEHHS-AZPGRJICSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac membranes.
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 488.58, ALogP 6.12, HBA 7, HBD 1, PSA 94.15, QED 0.3
Compound (SMILES): CC(C)C(NC(=O)Cn1cc(Cc2ccc(C(F)(F)F)cc2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: VTIYCZMAVARYLG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 611.54, ALogP 5.48, HBA 6, HBD 2, PSA 106.5, QED 0.3
Compound (SMILES): Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1C(C)CN1CCOCC1
InChIKey: UALAOOODMWJBTC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.53, ALogP 5.23, HBA 4, HBD 0, PSA 34.47, QED 0.42
Compound (SMILES): CC(C)C(NC(=O)Cn1cc(Cc2ccccc2)cc(NC(=O)C(N)=O)c1=O)C(=O)C(F)(F)F
InChIKey: ULWXQXXSOAIPQO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 480.44, ALogP 1.14, HBA 6, HBD 3, PSA 140.36, QED 0.49
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CC(COP(=O)(O)O)COP(=O)(O)OP(=O)(O)O
InChIKey: CXRWQFIVVVLDKW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 511.65, ALogP 0.47, HBA 11, HBD 6, PSA 235.68, QED 0.18
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CC(COP(=O)(O)O)COP(=O)(O)O
InChIKey: GMCUIIHBWNOHIM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 431.67, ALogP 0.36, HBA 9, HBD 5, PSA 189.15, QED 0.27
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)C3CCCCC3)CC2)c1
InChIKey: ZPXYCOTYQCAIOD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 575.74, ALogP 3.26, HBA 5, HBD 3, PSA 136.66, QED 0.28
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4C[C@@H]3C)CC2)cc1
InChIKey: BKDQVRCFIJMWOR-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 2364 nM (pChEMBL 5.630000114440918)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): O=C1Nc2ncc(-c3cccnc3)cc2/C1=C/c1ccc[nH]1
InChIKey: MUTKMUVSZWBVRD-NVNXTCNLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 288.31, ALogP 2.96, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): COc1ccc(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1
InChIKey: DSNCXRXGMZSRBV-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 379.5, ALogP 2.79, HBA 4, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): O=C1Nc2ccc(-c3cccnc3)nc2/C1=C/c1ccc[nH]1
InChIKey: AUUYHRKPCXZEOJ-LCYFTJDESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 288.31, ALogP 2.96, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)CCO)s1
InChIKey: CFJATKCZBIERBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 271.34, ALogP -0.84, HBA 6, HBD 2, PSA 114.53, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(SCCO)s1
InChIKey: SFTQKELFZGYOCX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 239.34, ALogP 0.48, HBA 5, HBD 2, PSA 80.39, QED 0.75
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(c2ccccc2)C2Nc3ccccc3S(=O)(=O)N2)CC1
InChIKey: MJDPZVNLAHDUND-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 588.77, ALogP 5.35, HBA 6, HBD 2, PSA 90.98, QED 0.31
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2C[C@H](COP(=O)(O)O)OP(=O)(O)O
InChIKey: QXDZYHBVTDYNBU-RXMQYKEDSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 417.64, ALogP 0.11, HBA 9, HBD 5, PSA 189.15, QED 0.29
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CC(CCOP(=O)(O)O)CCOP(=O)(O)O
InChIKey: XZSCVJNFUYJEPA-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 459.72, ALogP 1.14, HBA 9, HBD 5, PSA 189.15, QED 0.24
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)NCCCCCCCCc1c[nH]cn1
InChIKey: GRHYWNWNKMYLMZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 383.95, ALogP 4.07, HBA 3, HBD 2, PSA 74.85, QED 0.54
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc(C)cn12
InChIKey: AAZZTGRXUBEUER-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 349.48, ALogP 4.5, HBA 3, HBD 0, PSA 37.61, QED 0.63
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)NCc1ccc(I)cc1
InChIKey: SQJQCSZTUKBAGS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 434.3, ALogP 1.96, HBA 3, HBD 3, PSA 86.88, QED 0.42
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: MHVPLSWUUSVXMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 5287 nM (pChEMBL 5.28000020980835)
Descriptors: MW 417.48, ALogP 3.8, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): Cc1ncccc1OCC1CN(Cc2ccc(Cl)cc2)CCCO1
InChIKey: JNAPEGOHICELQS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 346.86, ALogP 3.71, HBA 4, HBD 0, PSA 34.59, QED 0.83
Compound (SMILES): COc1cccc(-c2ccc(C)n2CC[C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIKey: ZUJYBBIDWOTFNW-NVXWUHKLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.4, ALogP 2.93, HBA 5, HBD 1, PSA 60.69, QED 0.86
Compound (SMILES): Oc1cc(Cl)ccc1NCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: VFGNUALDWSFGBL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 367.28, ALogP 4.01, HBA 4, HBD 2, PSA 44.73, QED 0.78
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(F)c1)Oc1ccc(Cl)cc1-3
InChIKey: DZFWFWPEYUKVES-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1NCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: NCZRXAFDSDJXMJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 381.3, ALogP 4.31, HBA 4, HBD 1, PSA 33.73, QED 0.81
Compound (SMILES): CC(C)C(NC(=O)Cn1cc(Cc2ccccc2)cc(NC(=O)C(=O)O)c1=O)C(=O)C(F)(F)F
InChIKey: HSFMWIAHJVBJKU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 481.43, ALogP 1.73, HBA 6, HBD 3, PSA 134.57, QED 0.49
Compound (SMILES): Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1CCCN1CCOCC1
InChIKey: QJXSUTAFYPJJJY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.53, ALogP 5.06, HBA 4, HBD 0, PSA 34.47, QED 0.42
Compound (SMILES): COC(=O)C(=O)Nc1cc(Cc2ccccc2)cn(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIKey: IFCHHACWOORQOM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 495.45, ALogP 1.82, HBA 7, HBD 2, PSA 123.57, QED 0.43
Compound (SMILES): CNc1ncnc2c1ncn2CC(COP(=O)(O)O)COP(=O)(O)O
InChIKey: MDQIDHFIWVGBNJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.22, ALogP -0.3, HBA 9, HBD 5, PSA 189.15, QED 0.35
Compound (SMILES): CCCCCC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: CROIYCWSNRBUTI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 563.72, ALogP 3.26, HBA 5, HBD 3, PSA 136.66, QED 0.19
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: UYRIKGJBKKNPSC-UEQQQCIWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 656.23, ALogP 6.58, HBA 5, HBD 2, PSA 97.98, QED 0.17