lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1OC1CCNC1
InChIKey: PDVOMSJUMYNNBT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 325.74, ALogP 4.15, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1O[C@H]1CCNC1
InChIKey: PDVOMSJUMYNNBT-JTQLQIEISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki > 4530 nM (pChEMBL 5.343999862670898)
Descriptors: MW 325.74, ALogP 4.15, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1O[C@@H]1CCNC1
InChIKey: PDVOMSJUMYNNBT-SNVBAGLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki > 4530 nM (pChEMBL 5.343999862670898)
Descriptors: MW 325.74, ALogP 4.15, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1OC1CCNC1
InChIKey: NYOUEYCHUPCVGU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki > 6130 nM (pChEMBL 5.2129998207092285)
Descriptors: MW 308.74, ALogP 3.41, HBA 4, HBD 1, PSA 43.38, QED 0.94
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1OC1CNC1
InChIKey: KCIORJWXNLIEPL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki > 6280 nM (pChEMBL 5.202000141143799)
Descriptors: MW 294.71, ALogP 3.02, HBA 4, HBD 1, PSA 43.38, QED 0.94
Compound (SMILES): CC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: TXUYISCBMIUUDE-AXMZGBSTSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine sucrase after 30 mins
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 161.2, ALogP -1.55, HBA 4, HBD 4, PSA 72.72, QED 0.4
Compound (SMILES): CCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: OPIRYPQUASLBFO-XAMCCFCMSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine sucrase after 30 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 175.23, ALogP -1.16, HBA 4, HBD 4, PSA 72.72, QED 0.44
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: GFIRMZBACUHOCR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.47, ALogP 5.08, HBA 3, HBD 0, PSA 38.13, QED 0.57
Compound (SMILES): O=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1)N1CCCC1
InChIKey: GIVZDASVXCBGBL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.2, HBA 4, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): CCCCN(C)C(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: KYGYKTIJFNMXMQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.43, ALogP 4.64, HBA 3, HBD 0, PSA 38.13, QED 0.76
Compound (SMILES): CC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: WNTMDVWCVCRJBT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.3, ALogP 3.97, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: SGSAAAWPHVGDBX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 344.36, ALogP 3.17, HBA 4, HBD 0, PSA 51.96, QED 0.84
Compound (SMILES): O=C(Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)NC1CCCC1
InChIKey: JUCJQZNUMLLICR-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 391.44, ALogP 4.37, HBA 3, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): CC(C(=O)N1CCCC1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: WJAMRMUKYHIQHV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.44, ALogP 4.5, HBA 3, HBD 0, PSA 38.13, QED 0.77
Compound (SMILES): O=C(N1CCCC1)C1(c2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc2)CC1
InChIKey: RYUIVLRQMHWMSE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.45, ALogP 4.42, HBA 3, HBD 0, PSA 38.13, QED 0.76
Compound (SMILES): O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: PDJIWKMJOGMRFV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.38, ALogP 3.89, HBA 3, HBD 0, PSA 38.13, QED 0.83
Compound (SMILES): CCC(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: VAZGASXHWZKPIU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.37, ALogP 3.8, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1F
InChIKey: FMFRNCRYWTXTOL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.37, ALogP 4.03, HBA 3, HBD 0, PSA 38.13, QED 0.75
Compound (SMILES): CC(=O)Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: GLEVYNXKNNNUSS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 322.33, ALogP 3.9, HBA 3, HBD 0, PSA 34.89, QED 0.86
Compound (SMILES): O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1
InChIKey: URIDIEFPWLZYEF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 365.36, ALogP 3.09, HBA 4, HBD 0, PSA 47.36, QED 0.84
Compound (SMILES): O=C1CCCN1Cc1c(F)cc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1F
InChIKey: KSRDECNQNMUKOU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.34, ALogP 3.36, HBA 4, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=C(c1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1)N1CCCC1
InChIKey: UHTWSBHKNUALPU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.2, HBA 4, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1
InChIKey: GWGLGISJEZMMGU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.09, HBA 4, HBD 0, PSA 47.36, QED 0.84
Compound (SMILES): CN1CCc2c(C(F)(F)F)nn(-c3ccc(CN4CCCC4=O)cc3)c2C1
InChIKey: ZIPGXLPLMWBESM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 3, HBA 4, HBD 0, PSA 41.37, QED 0.82
Compound (SMILES): Nc1ncc(-c2ccccc2)[nH]1
InChIKey: NODFMZCEEBQXME-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 159.19, ALogP 1.66, HBA 2, HBD 2, PSA 54.7, QED 0.66
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: PXDVLHAAERULJJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 363.8, ALogP 4.97, HBA 5, HBD 1, PSA 64.11, QED 0.41
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: 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 = 0.1 nM (pChEMBL 10)
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: 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 = 2.818 nM (pChEMBL 8.550000190734863)
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 = 0.9333 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: 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 = 0.06457 nM (pChEMBL 10.1899995803833)
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 = 0.07079 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 = 0.1622 nM (pChEMBL 9.789999961853027)
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 = 30.2 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 = 25.7 nM (pChEMBL 7.590000152587891)
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 = 0.1202 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 = 0.08511 nM (pChEMBL 10.069999694824219)
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 = 0.2042 nM (pChEMBL 9.6899995803833)
Descriptors: MW 821.42, ALogP 4.76, HBA 7, HBD 4, PSA 165.38, QED 0.15
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1
InChIKey: LPJNRJXWXMNHIA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 311.39, ALogP 4.91, HBA 3, HBD 0, PSA 30.71, QED 0.54
Compound (SMILES): c1ccc(Nc2ncccn2)cc1
InChIKey: XGXNTJHZPBRBHJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay
Measurement: IC50 > 630957.34 nM (pChEMBL 3.200000047683716)
Descriptors: MW 171.2, ALogP 2.22, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): CCC(=O)Nc1nc(-c2ccc(SC)cc2)cc(-c2ccc(SC)cc2)n1
InChIKey: KKQVPFPECHQEJX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 395.55, ALogP 5.6, HBA 5, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CCC(=O)Nc1nc(-c2ccccc2F)cc(-c2ccccc2F)n1
InChIKey: JFRNXVVABUJBFV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 339.35, ALogP 4.44, HBA 3, HBD 1, PSA 54.88, QED 0.76
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 T165A mutant
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 490.19, ALogP 0.2, HBA 10, HBD 5, PSA 223.91, QED 0.23
Compound (SMILES): CCC(=O)Nc1nc(-c2ccsc2)cc(-c2ccsc2)n1
InChIKey: ZWLARIFBBGEWOS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 315.42, ALogP 4.28, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)n1
InChIKey: UJOGRXYWXUVXCF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 339.35, ALogP 4.44, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)n1
InChIKey: LEWRACVGHSPIPT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 353.37, ALogP 4.83, HBA 3, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): CCC(=O)Nc1cc(-c2ccccc2F)nc(-c2ccccc2F)n1
InChIKey: QVOWOYIUKZYYOJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 339.35, ALogP 4.44, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccccc2F)nc(-c2ccccc2F)n1
InChIKey: WNTWPGAWKVOARH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 353.37, ALogP 4.83, HBA 3, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccc3c(c2)OCO3)n1
InChIKey: LAJMEKHFSVFIQO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 377.36, ALogP 3.23, HBA 7, HBD 1, PSA 91.8, QED 0.75
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccc3c(c2)OCO3)n1
InChIKey: FPGLLUINTXSLFA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1668 nM (pChEMBL 5.78000020980835)
Descriptors: MW 391.38, ALogP 3.62, HBA 7, HBD 1, PSA 91.8, QED 0.73
Compound (SMILES): CC(=O)Nc1cc(-c2ccco2)nc(-c2ccco2)n1
InChIKey: NZYYJYYUIUOBHV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 269.26, ALogP 2.96, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCC(=O)Nc1cc(-c2ccco2)nc(-c2ccco2)n1
InChIKey: HAAWWFVQBALACQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 283.29, ALogP 3.35, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccco2)nc(-c2ccco2)n1
InChIKey: YOGREESMVPNNCJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 297.31, ALogP 3.74, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): CCC(=O)Nc1cc(-c2cccs2)nc(-c2cccs2)n1
InChIKey: HPHNCACRSQYJMW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 315.42, ALogP 4.28, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCCC(=O)Nc1cc(-c2cccs2)nc(-c2cccs2)n1
InChIKey: AYGCCWAQUFAHBW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 329.45, ALogP 4.67, HBA 5, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CC(=O)Nc1cc(-c2ccoc2)nc(-c2ccoc2)n1
InChIKey: GZBCDFOZDQIUBI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 269.26, ALogP 2.96, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCC(=O)Nc1cc(-c2ccoc2)nc(-c2ccoc2)n1
InChIKey: JWCIVMRVTPGJHY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 283.29, ALogP 3.35, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCC(=O)Nc1cc(-c2ccsc2)nc(-c2ccsc2)n1
InChIKey: UHXRXYHGDPUNGT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 164.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 315.42, ALogP 4.28, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O
InChIKey: YEBKYXHNDLEMKJ-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 327.36, ALogP 1.23, HBA 6, HBD 1, PSA 87.94, QED 0.92
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIKey: IWYJYHUNXVAVAA-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 0.53, HBA 7, HBD 1, PSA 97.05, QED 0.86
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)OC[C@H]1O
InChIKey: ZMVJQRPQBABDLO-CWKRKGSWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 413.9, ALogP 3.37, HBA 5, HBD 3, PSA 74.85, QED 0.61
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: VSMFCZZEKTVDHM-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
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(CN(CC(F)F)C(C)(C)CO)ns2)n1.Cl
InChIKey: AMPWFXUQHOPVKZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 462.53, ALogP 3.47, HBA 9, HBD 3, PSA 107.26, QED 0.35
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN(CC(F)(F)F)C(C)(C)CO)ns2)n1.Cl
InChIKey: MVSJDIKQVYOMNC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 480.52, ALogP 3.76, HBA 9, HBD 3, PSA 107.26, QED 0.35
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1.Cl
InChIKey: NUIGNAVUCSIROJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 394.51, ALogP 3.61, HBA 8, HBD 2, PSA 87.03, QED 0.54
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)CC3)ns2)n1.Cl
InChIKey: JIZPXQJIYOZVHJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 412.5, ALogP 3.56, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)CC3)ns2)n1.Cl
InChIKey: MYGOTJCDKWELSH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 430.49, ALogP 3.86, HBA 8, HBD 2, PSA 87.03, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCC(F)C3)ns2)n1.Cl
InChIKey: LTCTUPQMQYYCJX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 412.5, ALogP 3.56, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCC(F)(F)C3)ns2)n1.Cl
InChIKey: HPXPJJPVNPKFAG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 430.49, ALogP 3.86, HBA 8, HBD 2, PSA 87.03, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(C(F)(F)F)CC3)ns2)n1.Cl
InChIKey: KJIKCAHAFXVFLF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 462.51, ALogP 4.4, HBA 8, HBD 2, PSA 87.03, QED 0.46
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCC3)ns2)n1.Cl
InChIKey: SDIXFDSIWUVXDX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 380.48, ALogP 3.22, HBA 8, HBD 2, PSA 87.03, QED 0.55
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC[C@H](F)C3)ns2)n1.Cl
InChIKey: RXDDKURWSZJDPB-ZOWNYOTGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 398.47, ALogP 3.17, HBA 8, HBD 2, PSA 87.03, QED 0.54
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC[C@@H](F)C3)ns2)n1.Cl
InChIKey: RXDDKURWSZJDPB-BTQNPOSSSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 398.47, ALogP 3.17, HBA 8, HBD 2, PSA 87.03, QED 0.54
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)C3)ns2)n1.Cl
InChIKey: NFJPXRXPCPLHJV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC(F)(F)C(F)(F)C3)ns2)n1.Cl
InChIKey: ZPCNGKXIFOTRNL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 452.44, ALogP 3.71, HBA 8, HBD 2, PSA 87.03, QED 0.45
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC(F)C3)ns2)n1.O=C(O)C(F)(F)F
InChIKey: CQCUVFFLJGJLSK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 384.44, ALogP 2.78, HBA 8, HBD 2, PSA 87.03, QED 0.55
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC(F)(F)C3)ns2)n1.O=C(O)C(F)(F)F
InChIKey: KLLCOGZYONXSNR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 402.43, ALogP 3.08, HBA 8, HBD 2, PSA 87.03, QED 0.53
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CNCCC(F)(F)F)ns2)n1.Cl
InChIKey: IZQBDZNNSDJCSW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 422.44, ALogP 3.67, HBA 8, HBD 3, PSA 95.82, QED 0.39
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CNCC(F)(F)C(F)(F)F)ns2)n1.Cl
InChIKey: CUKDOTPUNPORPU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 458.42, ALogP 3.92, HBA 8, HBD 3, PSA 95.82, QED 0.36
Compound (SMILES): Cl.[2H]C([2H])(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCC(F)(F)C1
InChIKey: NFJPXRXPCPLHJV-PWLDLRDISA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
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: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 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): O=S(=O)(Nc1ccc(O)c2ncccc12)c1ccc(F)cc1
InChIKey: ZPLJVEYEKBDFPG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every min for 20 mins by colorimetric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 318.33, ALogP 2.88, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4cccnc4)c(O)ccc3c2)c1
InChIKey: AXMKFPDKHLZNID-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental 17beta-HSD2 after 10 mins by fluid scintillation counting
Measurement: IC50 = 1157 nM (pChEMBL 5.940000057220459)
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: Displacement of [3H]E2 from human placental 17beta-HSD2 after 10 mins by fluid scintillation counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 343.38, ALogP 4.99, HBA 4, HBD 2, PSA 62.58, QED 0.55
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4ccncc4)c(O)ccc3c2)c1
InChIKey: LQVXBXGVWKFEJF-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 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 313.36, ALogP 4.98, HBA 3, HBD 2, PSA 53.35, QED 0.55
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4cccc(O)c4)c(O)ccc3c2)c1
InChIKey: UUOAAGDQRNIMNN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental 17beta-HSD2 after 10 mins by fluid scintillation counting
Measurement: IC50 = 959 nM (pChEMBL 6.019999980926514)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 10450 nM (pChEMBL 4.980000019073486)
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: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental 17beta-HSD2 after 10 mins by fluid scintillation counting
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 405.48, ALogP 4.96, HBA 4, HBD 3, PSA 86.63, QED 0.45
Compound (SMILES): CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIKey: VMUZDXCLODOOOJ-IEBWSBKVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B-mediated hydrolysis of cAMP after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.29, ALogP 4.77, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIKey: VMUZDXCLODOOOJ-PKOBYXMFSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B-mediated hydrolysis of cAMP after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.29, ALogP 4.77, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2F)n[nH]1
InChIKey: RDRRGPBIENGEQJ-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM of ATP
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 332.32, ALogP 2.49, HBA 7, HBD 3, PSA 104.3, QED 0.66
Compound (SMILES): COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1
InChIKey: KWKMYGPZQBMLGC-ZETCQYMHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM of ATP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.77, ALogP 2.71, HBA 8, HBD 3, PSA 113.53, QED 0.61
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2C)n[nH]1
InChIKey: QNBLPUFFJOANGD-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM of ATP
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 328.36, ALogP 2.66, HBA 7, HBD 3, PSA 104.3, QED 0.66
Compound (SMILES): Cc1cc(Nc2nc(O[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1
InChIKey: WZPILCWIFRRMQR-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM of ATP
Measurement: IC50 = 12730 nM (pChEMBL 4.889999866485596)
Descriptors: MW 349.76, ALogP 2.97, HBA 7, HBD 2, PSA 101.5, QED 0.73
Compound (SMILES): Cc1cc(Nc2nc(O[C@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1
InChIKey: WZPILCWIFRRMQR-MRVPVSSYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM of ATP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.76, ALogP 2.97, HBA 7, HBD 2, PSA 101.5, QED 0.73
Compound (SMILES): COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1
InChIKey: WMZWKZSZFLNJAR-ZETCQYMHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM of ATP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.22, ALogP 2.82, HBA 8, HBD 3, PSA 113.53, QED 0.57
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1
InChIKey: UNCBWJVKPSYJLA-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM of ATP
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 393.22, ALogP 3.12, HBA 7, HBD 3, PSA 104.3, QED 0.61
Compound (SMILES): C[C@H](Nc1ncc(Cl)c(Nc2cc(N(C)C)[nH]n2)n1)c1ncc(F)cn1
InChIKey: PPLRBMLMJLUEFX-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM of ATP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.82, ALogP 2.76, HBA 8, HBD 3, PSA 107.54, QED 0.6
Compound (SMILES): C[C@H](Nc1ncc(F)c(Nc2cc(N(C)C)[nH]n2)n1)c1ncc(F)cn1
InChIKey: UGAAPUDPSIDFJZ-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM of ATP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.36, ALogP 2.25, HBA 8, HBD 3, PSA 107.54, QED 0.61
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)nc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
InChIKey: VQLGDEFHXMDXJG-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM of ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 399.43, ALogP 2.19, HBA 9, HBD 3, PSA 116.77, QED 0.57
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2F)n[nH]1
InChIKey: OEOAIVMRHLLTTR-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM of ATP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.42, ALogP 2.33, HBA 9, HBD 3, PSA 116.77, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2Cl)n[nH]1
InChIKey: WTMZMIXYYDZHKB-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM of ATP
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 433.88, ALogP 2.84, HBA 9, HBD 3, PSA 116.77, QED 0.54
Compound (SMILES): COc1cc(Nc2cc(N3CCOCC3)nc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
InChIKey: QVRNOZLSUAECTA-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM of ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.43, ALogP 1.89, HBA 10, HBD 3, PSA 126, QED 0.53
Compound (SMILES): COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2F)n[nH]1
InChIKey: KDEZEJSFZUZWID-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM of ATP
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 433.42, ALogP 2.03, HBA 10, HBD 3, PSA 126, QED 0.51
Compound (SMILES): COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2Cl)n[nH]1
InChIKey: UXPJEUHRPHLFQP-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM of ATP
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 449.88, ALogP 2.54, HBA 10, HBD 3, PSA 126, QED 0.49
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 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): CC1(C)CN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CCN1
InChIKey: KQDFWEOLSLYTJB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 453.68, ALogP 4.34, HBA 6, HBD 2, PSA 56.56, QED 0.72
Compound (SMILES): OCC1(N2CCC(n3c(-c4ccc(F)c(Cl)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: VQPNXBFJBVXIBH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in HEK293 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 470.03, ALogP 6.61, HBA 4, HBD 1, PSA 41.29, QED 0.47
Compound (SMILES): OCC1(N2CCC(n3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: KZTUYUYFDWCBMR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins
Measurement: Ki > 570 nM (pChEMBL 6.24399995803833)
Descriptors: MW 452.04, ALogP 6.47, HBA 4, HBD 1, PSA 41.29, QED 0.49
Compound (SMILES): OCC1(N2CCC(n3c(N4CC5CNCC5C4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: MEBYDATXPNEUSM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.66, ALogP 3.8, HBA 6, HBD 2, PSA 56.56, QED 0.74
Compound (SMILES): OCC1(N2CCC(n3c(N4CC5CN(Cc6ccccc6)CC5C4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: ISIVFOIKEDCWTH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 541.78, ALogP 5.72, HBA 6, HBD 1, PSA 47.77, QED 0.43
Compound (SMILES): COC(=O)C1(N2CCC(n3c(N4CCN(C)CC4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: JEJYQYUPGBHILH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins
Measurement: Ki > 570 nM (pChEMBL 6.24399995803833)
Descriptors: MW 467.66, ALogP 4.08, HBA 7, HBD 0, PSA 53.84, QED 0.63
Compound (SMILES): CN1CCN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CC1
InChIKey: KKZDLJLLJLHPRT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 439.65, ALogP 3.9, HBA 6, HBD 1, PSA 47.77, QED 0.78
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: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 439.65, ALogP 3.95, HBA 6, HBD 2, PSA 56.56, QED 0.76
Compound (SMILES): OCC1(N2CCC(n3c(-c4ccc(F)c(Cl)c4)nc4ccccc43)CC2)CCCCC1
InChIKey: WCBRBHGUYVHPSC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in HEK293 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 441.98, ALogP 5.83, HBA 4, HBD 1, PSA 41.29, QED 0.55
Compound (SMILES): CN1CCN(c2nc3ccccc3n2C2CCN(C3(C(=O)O)CCCCCCC3)CC2)CC1
InChIKey: CHBDXTWCDXXNIV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins
Measurement: Ki > 570 nM (pChEMBL 6.24399995803833)
Descriptors: MW 453.63, ALogP 3.99, HBA 6, HBD 1, PSA 64.84, 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: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B-mediated hydrolysis of cAMP after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.32, ALogP 4.18, HBA 2, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3cccc4ccccc34)nn2)cc1
InChIKey: LVGFRMIIXODOEQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of Shp1
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 562.58, ALogP 6.34, HBA 8, HBD 3, PSA 139.71, QED 0.19