lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccc(O)cc2CCC1Cc1ccccc1-c1ccccc1
InChIKey: WAVSCJOMQNITPQ-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09128
Assay: Inhibitory activity against 25-hydroxyvitamin D3 24-hydroxylase of rat kidney mitochondria
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 328.41, ALogP 5.05, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C1c2ccc(O)cc2CCC1Cc1ccc(-c2ccccc2)cc1
InChIKey: WSDRZGNMHVUJFX-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.41, ALogP 5.05, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): c1ccc(Cc2ccccc2OCCCN2CCCC2)cc1
InChIKey: SECXHJRGBAZUCO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human recombinant dopamine receptor D2L
Measurement: Ki = 1006 nM (pChEMBL 6)
Descriptors: MW 295.43, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): c1ccc(Cc2ccccc2NCCN2CCCC2)cc1
InChIKey: KMSBBZPJDRRRGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human recombinant dopamine receptor D2L
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.42, ALogP 3.79, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccc(F)cc3)oc2=O)cc1
InChIKey: HAQQYFIHRGNQLJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 420.46, ALogP 5.18, HBA 4, HBD 0, PSA 64.35, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccc(O)cc3)oc2=O)cc1
InChIKey: VIVAKNAVLHNDRM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.47, ALogP 4.75, HBA 5, HBD 1, PSA 84.58, QED 0.52
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: TZEASOQQKYRPBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 2727 nM (pChEMBL 5.559999942779541)
Descriptors: MW 381.36, ALogP 3.04, HBA 5, HBD 1, PSA 70.59, QED 0.89
Compound (SMILES): COc1ccc(-c2c(SCc3ccncc3)oc3cc(O)ccc3c2=O)cc1
InChIKey: GMFZBGAQKAVZSP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent Ki against human aromatase
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 391.45, ALogP 4.86, HBA 6, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2nc3ccc(F)cc3s2)CC1
InChIKey: APVZULWOGLTJAJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 372.43, ALogP 2.89, HBA 6, HBD 1, PSA 74.25, QED 0.75
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2ccccc2)C1
InChIKey: BSNBARNQHMJQEX-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 307.48, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2ccccc2OC)C1
InChIKey: NCAKKDDHRADESJ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 337.51, ALogP 5.34, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): OCc1ccc(Br)cc1
InChIKey: VEDDBHYQWFOITD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 187.04, ALogP 1.94, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1ccc(O)cc1)C2
InChIKey: XNWVBBZGKDAYME-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.36, ALogP 3.75, HBA 2, HBD 1, PSA 29.46, QED 0.92
Compound (SMILES): CN(C)c1ccc(CC2CCc3cc(O)ccc3C2=O)cc1
InChIKey: BBZOYEHDIHOLNU-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.38, ALogP 3.45, HBA 3, HBD 1, PSA 40.54, QED 0.94
Compound (SMILES): COc1cc(NC(=O)c2ccc(Cc3ccccc3)cc2)ccc1OCCN(C(C)C)C(C)C
InChIKey: RHWZNYPLIQGMDA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.62, ALogP 6.04, HBA 4, HBD 1, PSA 50.8, QED 0.38
Compound (SMILES): CCOc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: UPZNCVBAWLLXRV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.52, ALogP 5.44, HBA 5, HBD 0, PSA 73.58, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)oc(=O)c2-c2ccccc2)cc1
InChIKey: FYOIVGQPIZYFBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 470.47, ALogP 6.06, HBA 4, HBD 0, PSA 64.35, QED 0.36
Compound (SMILES): Oc1c(Br)cc(Br)c(Br)c1Oc1ccc(Br)cc1Br
InChIKey: FAGFPLJEMPQMRV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 580.69, ALogP 7, HBA 2, HBD 1, PSA 29.46, QED 0.39
Compound (SMILES): COc1cc(Br)cc(Br)c1Oc1cc(Br)cc(Br)c1O
InChIKey: ZMXOEWVGOVDWHT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 531.82, ALogP 6.24, HBA 3, HBD 1, PSA 38.69, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)oc(=O)c2-c2cccnc2)cc1
InChIKey: UARYGEVXUVTIKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 403.46, ALogP 4.44, HBA 5, HBD 0, PSA 77.24, QED 0.5
Compound (SMILES): CCCC1CSCCC(N)=N1
InChIKey: SWOQAUBWIBZBLQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against Endothelial nitric oxide synthase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 172.3, ALogP 1.65, HBA 3, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): CC(C)CC1CSCCC(N)=N1
InChIKey: KMFANDQFKVBAJW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against Endothelial nitric oxide synthase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 186.32, ALogP 1.9, HBA 3, HBD 1, PSA 38.38, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3cccnc3)cc(-c3ccccc3)oc2=O)cc1
InChIKey: KBTNUIBNCVVZKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.46, ALogP 4.44, HBA 5, HBD 0, PSA 77.24, QED 0.5
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: VAYCUXJIBUGGKR-OAHLLOKOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.93, ALogP 3.3, HBA 5, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): CCCCC1CSCCC(N)=N1
InChIKey: FGUKFZPUKNZRSR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against Endothelial nitric oxide synthase
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 186.32, ALogP 2.04, HBA 3, HBD 1, PSA 38.38, QED 0.73
Compound (SMILES): CCCN(CCC)[C@H]1COc2c(cccc2-c2ccc(OC)cc2)C1
InChIKey: QWKYFMXJKILTAJ-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 339.48, ALogP 4.79, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(Br)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: SSGCBXCKJQWPJL-NIQZGXKPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Efficacy against phenylephrine precontracted tissue relaxation in rat aorta
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 561.4, ALogP 0.18, HBA 14, HBD 5, PSA 195.17, QED 0.2
Compound (SMILES): Oc1cc(Br)cc2c1Oc1cc(Br)cc(Br)c1O2
InChIKey: XZPITRJUKODSMI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.88, ALogP 5.58, HBA 3, HBD 1, PSA 38.69, QED 0.5
Compound (SMILES): CC(Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-JHJMLUEUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: MPCXIDUKWGATTR-GOSISDBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.93, ALogP 3.16, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): Oc1cc(Br)c(Br)c2c1Oc1cc(Br)cc(Br)c1O2
InChIKey: SSCRQJOLSHUSSG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 515.78, ALogP 6.34, HBA 3, HBD 1, PSA 38.69, QED 0.38
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N\C2CCNC2)NC2CCCCC2)cc1
InChIKey: PDXOBKQWULUDRV-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity for human melanocortin 1 receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 502.49, ALogP 5.02, HBA 3, HBD 4, PSA 77.55, QED 0.32
Compound (SMILES): Oc1c(Br)c(Br)c(Br)c(Br)c1Oc1ccc(Br)cc1Br
InChIKey: LDMKXEGTHGJWLG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet-type 12-lipoxygenase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 659.59, ALogP 7.76, HBA 2, HBD 1, PSA 29.46, QED 0.26
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: UUCCOLYYQJSQJL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 438.96, ALogP 4.36, HBA 5, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: TZZDJFFFVCVOMH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 450.49, ALogP 5.19, HBA 5, HBD 0, PSA 73.58, QED 0.42
Compound (SMILES): NC1=NC(CO)CSCC1
InChIKey: LARUWSZSMYBJIP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against Endothelial nitric oxide synthase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 160.24, ALogP -0.16, HBA 4, HBD 2, PSA 58.61, QED 0.56
Compound (SMILES): CC1CC(N)=NC2CCCCC2S1
InChIKey: VVZAZUVZXGVDOI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 198.33, ALogP 2.18, HBA 3, HBD 1, PSA 38.38, QED 0.65
Compound (SMILES): CCC1CSCCC(N)=N1
InChIKey: BJFMNSRYUNDINA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against Endothelial nitric oxide synthase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 158.27, ALogP 1.26, HBA 3, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): CCc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1
InChIKey: TUCFIJMNDRFCCX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.53, ALogP 5.61, HBA 4, HBD 0, PSA 64.35, QED 0.41
Compound (SMILES): CSc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1
InChIKey: VDKZQYMMGKZJAC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 448.57, ALogP 5.77, HBA 5, HBD 0, PSA 64.35, QED 0.36
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: XGNBIYXILDDDQR-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 209.29, ALogP 0.87, HBA 3, HBD 1, PSA 70.12, QED 0.7
Compound (SMILES): CCCN(CCC)[C@H]1COc2c(cccc2-c2ccccc2OC)C1
InChIKey: VDFXNGPWAIBQSN-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 339.48, ALogP 4.79, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(Cl)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: OURJBCKOCLXZST-NIQZGXKPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Potency against cAMP formation in CHO cells expressing recombinant human A2B receptor
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 516.95, ALogP 0.08, HBA 14, HBD 5, PSA 195.17, QED 0.21
Compound (SMILES): CCCN(CCC)[C@@H]1COc2c(cccc2-c2ccccc2OC)C1
InChIKey: VDFXNGPWAIBQSN-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 339.48, ALogP 4.79, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): Oc1ccc(Br)cc1Oc1c(O)ccc(Br)c1Br
InChIKey: MQTQEJZMDKSDNZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 438.9, ALogP 5.18, HBA 3, HBD 2, PSA 49.69, QED 0.68
Compound (SMILES): CC(C)(N)C/N=C(\Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)NC1CCCCC1
InChIKey: VOAHDPCQCTZCKL-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human melanocortin 3 receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 504.51, ALogP 5.39, HBA 3, HBD 4, PSA 91.54, QED 0.29
Compound (SMILES): CCOc1ccc(Br)cc1
InChIKey: WVUYYXUATWMVIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.06, ALogP 2.85, HBA 1, HBD 0, PSA 9.23, QED 0.71
Compound (SMILES): Oc1ccc(Br)cc1Br
InChIKey: FAXWFCTVSHEODL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 251.91, ALogP 2.92, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: ZGQNHIZFWGHAKY-CQSZACIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.91, ALogP 2.91, HBA 5, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: MXDHYBKFGPNDFR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 459.38, ALogP 4.62, HBA 5, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): CC1CN=C(N)CCS1
InChIKey: FACIWFABQIDLEA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against Endothelial nitric oxide synthase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 144.24, ALogP 0.87, HBA 3, HBD 1, PSA 38.38, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1
InChIKey: LRANBAYKACDWTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 416.5, ALogP 5.35, HBA 4, HBD 0, PSA 64.35, QED 0.45
Compound (SMILES): CC(C)c1ccc(N2N=C3CSCC=C3C(C#N)=C2N)cc1
InChIKey: XUJVPTGQNJEYIV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 310.43, ALogP 3.35, HBA 5, HBD 1, PSA 65.41, QED 0.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(N)=O
InChIKey: JHPFUTHPFNABKY-YTFOTSKYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 11584 nM (pChEMBL 4.940000057220459)
Descriptors: MW 397.52, ALogP -0.52, HBA 5, HBD 4, PSA 147.62, QED 0.41
Compound (SMILES): CC1CSCCC(N)=N1
InChIKey: XAKJYXSNTIZTRW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against Endothelial nitric oxide synthase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 144.24, ALogP 0.87, HBA 3, HBD 1, PSA 38.38, QED 0.55
Compound (SMILES): CC1CSCCN=C1N
InChIKey: QJWUYRKXIRMOHR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 144.24, ALogP 0.73, HBA 3, HBD 1, PSA 38.38, QED 0.54
Compound (SMILES): CC1CC(N)=NCCS1
InChIKey: JXQWNOBSLLRHKM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against Endothelial nitric oxide synthase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 144.24, ALogP 0.87, HBA 3, HBD 1, PSA 38.38, QED 0.55
Compound (SMILES): O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2cccc(Cl)c12
InChIKey: QJGMBDBIOLISMH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 379.89, ALogP 4.3, HBA 3, HBD 1, PSA 48.99, QED 0.72
Compound (SMILES): COc1cccc(OC)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BFHVQDBLFZYJPG-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibition of [3H]- GR-113808 binding to guinea pig striatum 5-HT4 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.43, ALogP 3.79, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCCN(CCC)[C@H]1COc2c(cccc2-c2ccccc2)C1
InChIKey: OYEKUFKQGCYWCG-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-HT binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 309.45, ALogP 4.78, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: FLBKPDIBGNWXMT-NIQZGXKPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 482.51, ALogP -0.58, HBA 14, HBD 5, PSA 195.17, QED 0.21
Compound (SMILES): Fc1ccc(Nc2ncnn3cccc23)cc1Cl
InChIKey: BCBRJDZMKPNHMU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 262.68, ALogP 3.27, HBA 4, HBD 1, PSA 42.22, QED 0.77
Compound (SMILES): CCC[C@H]1CSCCC(N)=N1
InChIKey: SWOQAUBWIBZBLQ-ZETCQYMHSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against Endothelial nitric oxide synthase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 172.3, ALogP 1.65, HBA 3, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)CCc4ccc(OC)cc4)ccc3n2)CC1
InChIKey: WKMSGMMIFOIUKL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of Melanin-concentrating hormone 1 receptor expressed in CHO cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 432.57, ALogP 4.27, HBA 5, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): CCC[C@@H]1CSCCC(N)=N1
InChIKey: SWOQAUBWIBZBLQ-SSDOTTSWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 172.3, ALogP 1.65, HBA 3, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): NC1=NCCCOC1
InChIKey: WKPUJGILMQAMEH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against Endothelial nitric oxide synthase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 114.15, ALogP -0.24, HBA 3, HBD 1, PSA 47.61, QED 0.47
Compound (SMILES): NC1=NCCCSC1
InChIKey: GMUCRJMNMMHHFX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against Endothelial nitric oxide synthase
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 130.22, ALogP 0.48, HBA 3, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(=O)o2)cc1
InChIKey: ZPJDGHCZBKIRFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.47, ALogP 5.04, HBA 4, HBD 0, PSA 64.35, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)oc(=O)c2-c2ccccc2)cc1
InChIKey: UECQDYSDNRXIAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.47, ALogP 5.04, HBA 4, HBD 0, PSA 64.35, QED 0.48
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2c(OC)cccc2OC)C1
InChIKey: UZMHRPBLJWVAII-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Inhibition of [3H]-5-HT binding to rat 5-HT6 receptor
Measurement: Ki > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 367.53, ALogP 5.35, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(-c3cccnc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: GSQPAWWGCMVJAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.49, ALogP 4.45, HBA 6, HBD 0, PSA 86.47, QED 0.46
Compound (SMILES): Cc1cc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)cc(C)c1O[C@H](Cc1ccccc1)C(=O)O
InChIKey: FONCZICQWCUXEB-RUZDIDTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 559.53, ALogP 8.79, HBA 3, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): COc1cccc(OC)c1-c1cccc2c1CC[C@H](N)C2
InChIKey: JESMEDGWESGLLT-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 283.37, ALogP 3.19, HBA 3, HBD 1, PSA 44.48, QED 0.94
Compound (SMILES): Cc1ccc2c(Nc3ccc(F)c(Cl)c3)ncnn12
InChIKey: VMQQVIVRWSLWHO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 276.7, ALogP 3.57, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): C[C@@H]1CN[C@@H](C)CN1/C(=N/c1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)NC1CCCCC1
InChIKey: LKFLMXAGXFBGSV-VQTJNVASSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity for human melanocortin 1 receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 530.54, ALogP 5.56, HBA 3, HBD 3, PSA 68.76, QED 0.34
Compound (SMILES): CN(C)CCOc1ccccc1Cc1ccccc1
InChIKey: IZRPKIZLIFYYKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human recombinant dopamine receptor D2L
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 255.36, ALogP 3.22, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(F)cc3)oc(=O)c2-c2ccccc2)cc1
InChIKey: ZRSWEQHAUDNIHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 420.46, ALogP 5.18, HBA 4, HBD 0, PSA 64.35, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccncc3)c(=O)o2)cc1
InChIKey: NVDLDWBUCGDCRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 433.49, ALogP 4.45, HBA 6, HBD 0, PSA 86.47, QED 0.46
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCCCC2)cc1
InChIKey: QKRCVHKKBOUVNT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for human recombinant dopamine receptor D1
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 295.43, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCOCC2)cc1
InChIKey: DQESEABEPUDVEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human recombinant dopamine receptor D2L
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 2.99, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc([N+](=O)[O-])cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: VNNIWUZWLZWHIP-OIODXMIOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Potency against cAMP formation in CHO cells expressing recombinant human A2B receptor
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 527.5, ALogP -0.67, HBA 16, HBD 5, PSA 238.31, QED 0.13
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1
InChIKey: QETRGFJTEVVJTC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha-1A receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.33, ALogP 4.94, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: KIVVXWMWIFIXDF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.5, ALogP 5.35, HBA 4, HBD 0, PSA 64.35, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CC=C2)N1CCC[C@@H]1CCN1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: MUTYKNFWWQEFOI-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 487.07, ALogP 5, HBA 4, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): CCOc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1
InChIKey: UBVMIZBRIVTXCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 464.51, ALogP 5.58, HBA 5, HBD 0, PSA 73.58, QED 0.37
Compound (SMILES): CCOc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(N=[N+]=[N-])cc3)c(=O)o2)cc1
InChIKey: WYBPCMDGHZAMDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 409.45, ALogP 6.98, HBA 4, HBD 0, PSA 88.2, QED 0.2
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIKey: CZKMWGGUVIBIOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human peroxisome proliferator activated receptor gamma in Gal4 transactivation assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 355.46, ALogP 3.76, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccccc3)ccc12
InChIKey: LETKTNKPQWCFSX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent Ki against human aromatase
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 451.55, ALogP 6.73, HBA 5, HBD 0, PSA 52.33, QED 0.26
Compound (SMILES): Cc1ccn2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIKey: MQUDAGONIFHBJH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 276.7, ALogP 3.57, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): CCOc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1
InChIKey: XPNPOVQRZAWSCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.52, ALogP 5.44, HBA 5, HBD 0, PSA 73.58, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)oc(=O)c2-c2ccncc2)cc1
InChIKey: GUMHESOLEAJFOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 403.46, ALogP 4.44, HBA 5, HBD 0, PSA 77.24, QED 0.5
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCCN1CCCC1
InChIKey: CYPFZEOONAAFRZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human recombinant dopamine receptor D2L
Measurement: Ki = 5317 nM (pChEMBL 5.269999980926514)
Descriptors: MW 295.38, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): OC(c1ccccc1)c1ccccc1OCCN1CCCC1
InChIKey: MSRMAGLOYWBNOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human recombinant dopamine receptor D2L
Measurement: Ki = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.4, ALogP 3.24, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)c(SCc3ccncc3)oc2c1
InChIKey: TYMBERJAQJNTQF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent Ki against human aromatase
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 375.45, ALogP 5.16, HBA 5, HBD 0, PSA 52.33, QED 0.45
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
InChIKey: IRLWJILLXJGJTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 516.55, ALogP 5.37, HBA 7, HBD 1, PSA 111.33, QED 0.28
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(O)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: OPVCMEPGQFSRQW-OIODXMIOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Potency against cAMP formation in CHO cells expressing recombinant human A2B receptor
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 498.5, ALogP -0.87, HBA 15, HBD 6, PSA 215.4, QED 0.17
Compound (SMILES): O=C1N/C=C/c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N\O
InChIKey: ZDBNBLMYAGHTJD-HIHPLZGUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 938.22, ALogP 7.94, HBA 10, HBD 6, PSA 182.3, QED 0.08
Compound (SMILES): CCN(CC)CCOc1ccccc1Cc1ccccc1
InChIKey: BPXIOWINQPQVOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human recombinant dopamine receptor D2L
Measurement: Ki = 2024 nM (pChEMBL 5.690000057220459)
Descriptors: MW 283.42, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCCC2)cc1
InChIKey: MNZXCYDDVWTITD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human recombinant dopamine receptor D2L
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.75, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(C)O[C@@H](Cc1ccc(OCc2noc(-c3ccc(C(C)C)cc3)n2)cc1)C(=O)O
InChIKey: JTOAFJBWGZQGSU-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human peroxisome proliferator activated receptor gamma in Gal4 transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.5, ALogP 4.86, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccccc3)oc2=O)cc1
InChIKey: SNYOIDHVUOVRHA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.47, ALogP 5.04, HBA 4, HBD 0, PSA 64.35, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1
InChIKey: JFSOAPWHDSIWHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 432.5, ALogP 5.05, HBA 5, HBD 0, PSA 73.58, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1
InChIKey: PRKFAYYSPVLICT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.49, ALogP 5.19, HBA 5, HBD 0, PSA 73.58, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(N=[N+]=[N-])cc3)c(=O)o2)cc1
InChIKey: HADLCHPZNIUBQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.42, ALogP 6.59, HBA 4, HBD 0, PSA 88.2, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3cccnc3)c(=O)o2)cc1
InChIKey: YXJSTNUTCIAVAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.49, ALogP 4.45, HBA 6, HBD 0, PSA 86.47, QED 0.46
Compound (SMILES): COc1ccc2c(c1)OCCN(C)CCc1ccccc1C2
InChIKey: QIMZPHYIPMOZHG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human recombinant dopamine receptor D2L
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.4, ALogP 3.15, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CN1CCOc2cc(O)ccc2Cc2ccccc2CC1
InChIKey: XVDINFILZLZVNV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human recombinant dopamine receptor D2L
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 283.37, ALogP 2.85, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): COc1ccc2c(=O)c(-c3ccc(C)cc3)c(SCc3ccncc3)oc2c1
InChIKey: ILINAMZYBUFFDT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent Ki against human aromatase
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 389.48, ALogP 5.46, HBA 5, HBD 0, PSA 52.33, QED 0.42
Compound (SMILES): COc1ccc(-c2c(SCc3ccncc3)oc3cc(OC)ccc3c2=O)cc1
InChIKey: SXRYBTCTRUEJJT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent Ki against human aromatase
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 405.48, ALogP 5.16, HBA 6, HBD 0, PSA 61.56, QED 0.41
Compound (SMILES): CC(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: GCNSUXMONRYRHL-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P22694
Assay: Inhibition of human Protein kinase A beta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 469.5, ALogP 3.22, HBA 7, HBD 1, PSA 97.94, QED 0.46
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: IDGHDXRMAPTNIO-OGPXJPENSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Potency against cAMP formation in CHO cells expressing recombinant human A2B receptor
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 512.53, ALogP -0.57, HBA 15, HBD 5, PSA 204.4, QED 0.19
Compound (SMILES): CCc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: CSONLWUEBYUUKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.53, ALogP 5.61, HBA 4, HBD 0, PSA 64.35, QED 0.41
Compound (SMILES): CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: WYBOEVJIVYIEJL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.98, ALogP 5.71, HBA 2, HBD 2, PSA 40.46, QED 0.6
Compound (SMILES): CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: VEORPZCZECFIRK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 543.87, ALogP 6.47, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): O=C(N/C=C/c1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2c(Br)cc(C/C(=N\O)C(=O)NCCc3ccc(O)c(Br)c3)cc2Br)c1)=N/O
InChIKey: NEMHQNZDQDVJJD-DCESRVADSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1019.13
Compound (SMILES): CSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: AJZNJPCIZIZPPQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.57, ALogP 5.77, HBA 5, HBD 0, PSA 64.35, QED 0.36
Compound (SMILES): CSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(N=[N+]=[N-])cc3)c(=O)o2)cc1
InChIKey: ZDIDWNMWMFIASD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 411.49, ALogP 7.3, HBA 4, HBD 0, PSA 78.97, QED 0.15
Compound (SMILES): CNC1CCN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)C1
InChIKey: VMEVITMYQPTNSR-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human melanocortin 3 receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 516.52, ALogP 5.17, HBA 3, HBD 3, PSA 68.76, QED 0.35
Compound (SMILES): Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnn2c1
InChIKey: SJLCKPQILXEAQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 276.7, ALogP 3.57, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2ccccc21)C(C)(C)C
InChIKey: OINZSHMABRPILQ-MVJPYGJCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain (241 to 356 residues) (unknown origin) by fluorescence polarization-based competition assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.58, ALogP 1.92, HBA 4, HBD 3, PSA 90.54, QED 0.65
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(-c2ncc[nH]2)cc1
InChIKey: YLOXEJODUVEQAF-MUUNZHRXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to human Bradykinin receptor B2 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 565.66, ALogP 4.49, HBA 5, HBD 3, PSA 124.26, QED 0.26