lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CCN1
InChIKey: ZFBVHBCZNNALTI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP receptor expressed in CHO-K1 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 1772 nM (pChEMBL 5.75)
Descriptors: MW 439.65, ALogP 3.95, HBA 6, HBD 2, PSA 56.56, QED 0.76
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2(CO)CCCCCCC2)CC1
InChIKey: IHTVZEPWUCPDDH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP receptor expressed in CHO-K1 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 357.5, ALogP 3.44, HBA 4, HBD 2, PSA 61.26, QED 0.88
Compound (SMILES): CCN1CC(=O)N2[C@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: PFUKSWGPHRDSII-WIYYLYMNSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human recombinant PDE11A-mediated hydrolysis of cGMP after 30 mins by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.32, ALogP 4.18, HBA 2, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: CLGRAWDGLMENOD-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 526.52, ALogP 3.17, HBA 5, HBD 3, PSA 105.74, QED 0.45
Compound (SMILES): OC[C@@H]1CSC(c2ccccc2O)=N1
InChIKey: CQCVSXXDUMTFCR-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.27, ALogP 1.25, HBA 4, HBD 2, PSA 52.82, QED 0.77
Compound (SMILES): NC(=O)c1csc(-c2ccccc2O)n1
InChIKey: AETDFAXPCFASDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 220.25, ALogP 1.61, HBA 4, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): NC(=O)C1CSC(c2ccccc2O)=N1
InChIKey: CMXJVCRUSKHTHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 222.27, ALogP 0.74, HBA 4, HBD 2, PSA 75.68, QED 0.77
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1[C@@H]1SC[C@](C)(C(=O)O)N1C
InChIKey: NOEXPDVJQLSPPC-UODBANLJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.49, HBA 6, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1[C@H]1SC[C@](C)(C(=O)O)N1C
InChIKey: NOEXPDVJQLSPPC-ZXAISWHRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.49, HBA 6, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@@H]1CO
InChIKey: ZVWPMYHMXUXIMC-IONNQARKSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-APQFZBCISA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha V561D mutant by TR-FRET based LanthaScreen assay
Measurement: IC50 = 7.23 nM (pChEMBL 8.140000343322754)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-RRNHBABESA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET by TR-FRET based LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-HKBVPSITSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MK5 by TR-FRET based LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: BATCTBJIJJEPHM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as kinact/Ki ratio incubated for 60 min in presence of glutamate dehydrogenase by 384-well format microplate reader assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 455.44, ALogP 5.39, HBA 5, HBD 1, PSA 80.24, QED 0.57
Compound (SMILES): Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: LUJZZYWHBDHDQX-QFIPXVFZSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.56, ALogP 3.86, HBA 10, HBD 3, PSA 119.63, QED 0.29
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: QVBNXGNXRIPRPX-QOEXFKEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 740.95, ALogP 3.83, HBA 7, HBD 5, PSA 174.17, QED 0.14
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: DFQPGELUWSIWCI-PDHQKIGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 683.89, ALogP 4.72, HBA 6, HBD 4, PSA 145.07, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: XYWSGXJRLJYNDA-DJDPXSJISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 641.81, ALogP 3.55, HBA 6, HBD 4, PSA 145.07, QED 0.24
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: QOTSIQBGDAQKCQ-QOEXFKEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 775.39, ALogP 4.49, HBA 7, HBD 5, PSA 174.17, QED 0.13
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: KUBFMPDEEMIMDT-QOEXFKEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 758.94, ALogP 3.97, HBA 7, HBD 5, PSA 174.17, QED 0.14
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KLGSIEGKQXHQIC-VECIQGBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 733.31, ALogP 3.31, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: NBCAOCVSBZCMGG-PDHQKIGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 718.34, ALogP 5.37, HBA 6, HBD 4, PSA 145.07, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: BUGZBENJTIQSLX-NRMCGMLCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 676.26, ALogP 4.2, HBA 6, HBD 4, PSA 145.07, QED 0.23
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: TYSGVXSEKGDKQO-VECIQGBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 716.86, ALogP 2.8, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: BLZCMPIPJYNCCB-YZBUDRBASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 804.96, ALogP 4.25, HBA 7, HBD 4, PSA 165.38, QED 0.16
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: VOUSYZRDPWNPDY-YZBUDRBASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 821.42, ALogP 4.76, HBA 7, HBD 4, PSA 165.38, QED 0.15
Compound (SMILES): C=C[C@@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIKey: UALHALHFFQFXIQ-SKDRFNHKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase P119S/T165A/M184V mutant
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 490.19, ALogP 0.2, HBA 10, HBD 5, PSA 223.91, QED 0.23
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIKey: IWYJYHUNXVAVAA-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 0.53, HBA 7, HBD 1, PSA 97.05, QED 0.86
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: VSMFCZZEKTVDHM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.41, ALogP 7.09, HBA 3, HBD 1, PSA 50.27, QED 0.41
Compound (SMILES): CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO.Cl
InChIKey: YBAZMWNWFHDNTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 426.55, ALogP 3.22, HBA 9, HBD 3, PSA 107.26, QED 0.4
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)C3)ns2)n1.Cl
InChIKey: NFJPXRXPCPLHJV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cl.[2H]C([2H])(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCC(F)(F)C1
InChIKey: NFJPXRXPCPLHJV-PWLDLRDISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): On1ccccc1=S
InChIKey: YBBJKCMMCRQZMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 127.17, ALogP 1.45, HBA 3, HBD 1, PSA 25.16, QED 0.42
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4cccnc4)c(O)ccc3c2)c1
InChIKey: AXMKFPDKHLZNID-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 313.36, ALogP 4.98, HBA 3, HBD 2, PSA 53.35, QED 0.55
Compound (SMILES): COc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cn1
InChIKey: LGNVIXULXLACQS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition Assay: Inhibition assay using P450 CYP enzymes.
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 343.38, ALogP 4.99, HBA 4, HBD 2, PSA 62.58, QED 0.55
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4cccc(O)c4)c(O)ccc3c2)c1
InChIKey: UUOAAGDQRNIMNN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 328.37, ALogP 5.29, HBA 3, HBD 3, PSA 60.69, QED 0.47
Compound (SMILES): Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: DMEBSJDKEXDYPF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 327.38, ALogP 5.17, HBA 3, HBD 3, PSA 66.48, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: FRZBNIHVXARHST-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition Assay: Inhibition assay using P450 CYP enzymes.
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 405.48, ALogP 4.96, HBA 4, HBD 3, PSA 86.63, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C
InChIKey: NPGNOVNWUSPMDP-UTEPHESZSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.58, ALogP 2.41, HBA 7, HBD 0, PSA 88.51, QED 0.21
Compound (SMILES): CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: CLGRAWDGLMENOD-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 526.52, ALogP 3.17, HBA 5, HBD 3, PSA 105.74, QED 0.45
Compound (SMILES): OC[C@@H]1CSC(c2ccccc2O)=N1
InChIKey: CQCVSXXDUMTFCR-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5A receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.27, ALogP 1.25, HBA 4, HBD 2, PSA 52.82, QED 0.77
Compound (SMILES): NC(=O)c1csc(-c2ccccc2O)n1
InChIKey: AETDFAXPCFASDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5A receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 220.25, ALogP 1.61, HBA 4, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): NC(=O)C1CSC(c2ccccc2O)=N1
InChIKey: CMXJVCRUSKHTHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5A receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 222.27, ALogP 0.74, HBA 4, HBD 2, PSA 75.68, QED 0.77
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1[C@@H]1SC[C@](C)(C(=O)O)N1C
InChIKey: NOEXPDVJQLSPPC-UODBANLJSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.49, HBA 6, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1[C@H]1SC[C@](C)(C(=O)O)N1C
InChIKey: NOEXPDVJQLSPPC-ZXAISWHRSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.49, HBA 6, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@@H]1CO
InChIKey: ZVWPMYHMXUXIMC-IONNQARKSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5A receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-APQFZBCISA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET by TR-FRET based LanthaScreen assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-RRNHBABESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 by TR-FRET based LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-HKBVPSITSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 by TR-FRET based LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: BATCTBJIJJEPHM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as kinact/Ki ratio incubated for 1 min in presence of glutamate dehydrogenase by 384-well format microplate reader assay
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 455.44, ALogP 5.39, HBA 5, HBD 1, PSA 80.24, QED 0.57
Compound (SMILES): Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: LUJZZYWHBDHDQX-QFIPXVFZSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.56, ALogP 3.86, HBA 10, HBD 3, PSA 119.63, QED 0.29
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: DFQPGELUWSIWCI-PDHQKIGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 683.89, ALogP 4.72, HBA 6, HBD 4, PSA 145.07, QED 0.18
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: QOTSIQBGDAQKCQ-QOEXFKEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 775.39, ALogP 4.49, HBA 7, HBD 5, PSA 174.17, QED 0.13
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: KUBFMPDEEMIMDT-QOEXFKEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 758.94, ALogP 3.97, HBA 7, HBD 5, PSA 174.17, QED 0.14
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KLGSIEGKQXHQIC-VECIQGBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 733.31, ALogP 3.31, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: NBCAOCVSBZCMGG-PDHQKIGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 718.34, ALogP 5.37, HBA 6, HBD 4, PSA 145.07, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: BUGZBENJTIQSLX-NRMCGMLCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 676.26, ALogP 4.2, HBA 6, HBD 4, PSA 145.07, QED 0.23
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: TYSGVXSEKGDKQO-VECIQGBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 716.86, ALogP 2.8, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: BLZCMPIPJYNCCB-YZBUDRBASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 804.96, ALogP 4.25, HBA 7, HBD 4, PSA 165.38, QED 0.16
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: VOUSYZRDPWNPDY-YZBUDRBASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 821.42, ALogP 4.76, HBA 7, HBD 4, PSA 165.38, QED 0.15
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIKey: IWYJYHUNXVAVAA-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 0.53, HBA 7, HBD 1, PSA 97.05, QED 0.86
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: VSMFCZZEKTVDHM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.41, ALogP 7.09, HBA 3, HBD 1, PSA 50.27, QED 0.41
Compound (SMILES): CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO.Cl
InChIKey: YBAZMWNWFHDNTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 426.55, ALogP 3.22, HBA 9, HBD 3, PSA 107.26, QED 0.4
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)C3)ns2)n1.Cl
InChIKey: NFJPXRXPCPLHJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 2353 nM (pChEMBL 5.630000114440918)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cl.[2H]C([2H])(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCC(F)(F)C1
InChIKey: NFJPXRXPCPLHJV-PWLDLRDISA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): On1ccccc1=S
InChIKey: YBBJKCMMCRQZMA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 127.17, ALogP 1.45, HBA 3, HBD 1, PSA 25.16, QED 0.42
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4cccnc4)c(O)ccc3c2)c1
InChIKey: AXMKFPDKHLZNID-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 313.36, ALogP 4.98, HBA 3, HBD 2, PSA 53.35, QED 0.55
Compound (SMILES): COc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cn1
InChIKey: LGNVIXULXLACQS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.38, ALogP 4.99, HBA 4, HBD 2, PSA 62.58, QED 0.55
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4cccc(O)c4)c(O)ccc3c2)c1
InChIKey: UUOAAGDQRNIMNN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 328.37, ALogP 5.29, HBA 3, HBD 3, PSA 60.69, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C
InChIKey: NPGNOVNWUSPMDP-UTEPHESZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.58, ALogP 2.41, HBA 7, HBD 0, PSA 88.51, QED 0.21
Compound (SMILES): CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: CLGRAWDGLMENOD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 526.52, ALogP 3.17, HBA 5, HBD 3, PSA 105.74, QED 0.45
Compound (SMILES): OC[C@@H]1CSC(c2ccccc2O)=N1
InChIKey: CQCVSXXDUMTFCR-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.27, ALogP 1.25, HBA 4, HBD 2, PSA 52.82, QED 0.77
Compound (SMILES): NC(=O)c1csc(-c2ccccc2O)n1
InChIKey: AETDFAXPCFASDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 220.25, ALogP 1.61, HBA 4, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): NC(=O)C1CSC(c2ccccc2O)=N1
InChIKey: CMXJVCRUSKHTHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 222.27, ALogP 0.74, HBA 4, HBD 2, PSA 75.68, QED 0.77
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1[C@@H]1SC[C@](C)(C(=O)O)N1C
InChIKey: NOEXPDVJQLSPPC-UODBANLJSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5A receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.49, HBA 6, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1[C@H]1SC[C@](C)(C(=O)O)N1C
InChIKey: NOEXPDVJQLSPPC-ZXAISWHRSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5A receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.49, HBA 6, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@@H]1CO
InChIKey: ZVWPMYHMXUXIMC-IONNQARKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-APQFZBCISA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 by TR-FRET based LanthaScreen assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-RRNHBABESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by TR-FRET based LanthaScreen assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-HKBVPSITSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha V561D mutant by TR-FRET based LanthaScreen assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: BATCTBJIJJEPHM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as kinact/Ki ratio incubated for 15 min in presence of glutamate dehydrogenase by 384-well format microplate reader assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 455.44, ALogP 5.39, HBA 5, HBD 1, PSA 80.24, QED 0.57
Compound (SMILES): Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: LUJZZYWHBDHDQX-QFIPXVFZSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.56, ALogP 3.86, HBA 10, HBD 3, PSA 119.63, QED 0.29
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: QVBNXGNXRIPRPX-QOEXFKEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 740.95, ALogP 3.83, HBA 7, HBD 5, PSA 174.17, QED 0.14
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: DFQPGELUWSIWCI-PDHQKIGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 683.89, ALogP 4.72, HBA 6, HBD 4, PSA 145.07, QED 0.18
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: QOTSIQBGDAQKCQ-QOEXFKEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 775.39, ALogP 4.49, HBA 7, HBD 5, PSA 174.17, QED 0.13
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: KUBFMPDEEMIMDT-QOEXFKEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 758.94, ALogP 3.97, HBA 7, HBD 5, PSA 174.17, QED 0.14
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KLGSIEGKQXHQIC-VECIQGBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 733.31, ALogP 3.31, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: NBCAOCVSBZCMGG-PDHQKIGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 718.34, ALogP 5.37, HBA 6, HBD 4, PSA 145.07, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: BUGZBENJTIQSLX-NRMCGMLCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 676.26, ALogP 4.2, HBA 6, HBD 4, PSA 145.07, QED 0.23
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: TYSGVXSEKGDKQO-VECIQGBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 716.86, ALogP 2.8, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: BLZCMPIPJYNCCB-YZBUDRBASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 804.96, ALogP 4.25, HBA 7, HBD 4, PSA 165.38, QED 0.16
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: VOUSYZRDPWNPDY-YZBUDRBASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 821.42, ALogP 4.76, HBA 7, HBD 4, PSA 165.38, QED 0.15
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIKey: IWYJYHUNXVAVAA-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-7-amido-4-methyl-coumarin as substrate incubated for 15 mins by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 357.39, ALogP 0.53, HBA 7, HBD 1, PSA 97.05, QED 0.86
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: VSMFCZZEKTVDHM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.41, ALogP 7.09, HBA 3, HBD 1, PSA 50.27, QED 0.41
Compound (SMILES): CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO.Cl
InChIKey: YBAZMWNWFHDNTH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 426.55, ALogP 3.22, HBA 9, HBD 3, PSA 107.26, QED 0.4
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)C3)ns2)n1.Cl
InChIKey: NFJPXRXPCPLHJV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cl.[2H]C([2H])(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCC(F)(F)C1
InChIKey: NFJPXRXPCPLHJV-PWLDLRDISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): On1ccccc1=S
InChIKey: YBBJKCMMCRQZMA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 127.17, ALogP 1.45, HBA 3, HBD 1, PSA 25.16, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: FRZBNIHVXARHST-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 405.48, ALogP 4.96, HBA 4, HBD 3, PSA 86.63, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C
InChIKey: NPGNOVNWUSPMDP-UTEPHESZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.58, ALogP 2.41, HBA 7, HBD 0, PSA 88.51, QED 0.21
Compound (SMILES): CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: CLGRAWDGLMENOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 526.52, ALogP 3.17, HBA 5, HBD 3, PSA 105.74, QED 0.45
Compound (SMILES): OC[C@@H]1CSC(c2ccccc2O)=N1
InChIKey: CQCVSXXDUMTFCR-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7A receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.27, ALogP 1.25, HBA 4, HBD 2, PSA 52.82, QED 0.77
Compound (SMILES): NC(=O)c1csc(-c2ccccc2O)n1
InChIKey: AETDFAXPCFASDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7A receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 220.25, ALogP 1.61, HBA 4, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): NC(=O)C1CSC(c2ccccc2O)=N1
InChIKey: CMXJVCRUSKHTHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7A receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 222.27, ALogP 0.74, HBA 4, HBD 2, PSA 75.68, QED 0.77
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1[C@@H]1SC[C@](C)(C(=O)O)N1C
InChIKey: NOEXPDVJQLSPPC-UODBANLJSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.49, HBA 6, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1[C@H]1SC[C@](C)(C(=O)O)N1C
InChIKey: NOEXPDVJQLSPPC-ZXAISWHRSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.49, HBA 6, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@@H]1CO
InChIKey: ZVWPMYHMXUXIMC-IONNQARKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7A receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-APQFZBCISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by TR-FRET based LanthaScreen assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-HKBVPSITSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET by TR-FRET based LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: BATCTBJIJJEPHM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as kinact/Ki ratio incubated for 30 min in presence of glutamate dehydrogenase by 384-well format microplate reader assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 455.44, ALogP 5.39, HBA 5, HBD 1, PSA 80.24, QED 0.57
Compound (SMILES): Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: LUJZZYWHBDHDQX-QFIPXVFZSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.56, ALogP 3.86, HBA 10, HBD 3, PSA 119.63, QED 0.29
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: QOTSIQBGDAQKCQ-QOEXFKEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin)
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 775.39, ALogP 4.49, HBA 7, HBD 5, PSA 174.17, QED 0.13
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIKey: IWYJYHUNXVAVAA-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 357.39, ALogP 0.53, HBA 7, HBD 1, PSA 97.05, QED 0.86
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: VSMFCZZEKTVDHM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.41, ALogP 7.09, HBA 3, HBD 1, PSA 50.27, QED 0.41