lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC[C@@]2(NC/C=C/Cc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: RTIXOOXRVMHTBL-CHXIJPCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human recombinant mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 505.06, ALogP 4.58, HBA 5, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2ccc(C(=O)O)cn2)CC1
InChIKey: FRCBKXRKIDHEMG-IRXDYDNUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.46, ALogP 1.24, HBA 6, HBD 2, PSA 109.56, QED 0.72
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FFDBZKOGLUZBID-FQYQUSJJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human recombinant mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 8.84 nM (pChEMBL 8.050000190734863)
Descriptors: MW 507.03, ALogP 3.85, HBA 5, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): O=C1CC[C@@]2(NCC/C=C/c3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LHHZTZQOZGGGTA-WZYLLMEMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human recombinant mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 505.06, ALogP 4.88, HBA 5, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): CCN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1
InChIKey: CUVBGWMAORETGV-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 382.51, ALogP 5.27, HBA 4, HBD 1, PSA 31.4, QED 0.49
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XDXBTYKYLDMHQZ-HVNGRDOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human recombinant mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 533.07, ALogP 4.71, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OOKLDXGRMJGSQV-ZLPBPMGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human recombinant mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 493.05, ALogP 4.32, HBA 5, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2cc(C(=O)O)ccn2)CC1
InChIKey: FIMRNLAKAARHPD-IRXDYDNUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.46, ALogP 1.24, HBA 6, HBD 2, PSA 109.56, QED 0.72
Compound (SMILES): O=C1CC[C@@]2(NCCCCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: FHAIOTGQHWJDDS-ZBBWKFRYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human recombinant mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 507.07, ALogP 4.8, HBA 5, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: RAURUSFBVQLAPW-DNIKMYEQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 505.01, ALogP 4.02, HBA 5, HBD 2, PSA 78.87, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: JYDLEFHSJSZEPC-CSZVXOJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human recombinant mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 493, ALogP 3.55, HBA 5, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: LHHCSNFAOIFYRV-DOVBMPENSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human Chymase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 519.69, ALogP 1.71, HBA 5, HBD 4, PSA 150.7, QED 0.36
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: WYSHZXGBFZDQRH-FQYQUSJJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human recombinant mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 507.03, ALogP 3.94, HBA 5, HBD 2, PSA 78.87, QED 0.62
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: QGJUIPDUBHWZPV-SGTAVMJGSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.42, ALogP 1.16, HBA 4, HBD 2, PSA 90.35, QED 0.8
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)N2C
InChIKey: WFAGOELXJWLULR-QZNJRLLKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 448.39, ALogP 5.51, HBA 4, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): CN1C2CCC1[C@@H](COC(=O)CCCc1ccc(N)cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: LLBTYEJNVGFICG-CUCXNEOWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from M1 receptor in Sprague-Dawley rat brain
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 534.65, ALogP 6.07, HBA 5, HBD 1, PSA 64.79, QED 0.25
Compound (SMILES): O=C(c1ccc(Cl)c(NS(=O)(=O)c2cccc3nsnc23)c1)N1CCCCC1
InChIKey: CCDTWPNSOQZORV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.95, ALogP 3.77, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2
InChIKey: AKVQJIISOMHZTO-NSKBAKJYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from M1 receptor in Sprague-Dawley rat brain
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 401.45, ALogP 4.14, HBA 4, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: PJTLUTSPJDXMLE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 3.08, HBA 7, HBD 2, PSA 121.36, QED 0.6
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2cnccc12)N1CCCCC1
InChIKey: FJGHNQFTCBCZGU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.38, ALogP 4.42, HBA 4, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1CC[C@H]1C(=O)O
InChIKey: SRAFHGOPGVYULO-WDCZJNDASA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells by FLIPR membrane potential assay
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): C=CCN1C2CCC1[C@@H](C(=O)OCC)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HPSSRTPUHUQSTC-STTLMXHVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from M1 receptor in Sprague-Dawley rat brain
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 441.52, ALogP 5.04, HBA 4, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2cccnc12)N1CCCCC1
InChIKey: MEKSABPXMOCHHP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.93, ALogP 4.32, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): CCCCN1C2CCC1[C@@H](C(=O)OCC)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: BBKLIXXXQRYDQK-ZOOXZOTBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from M1 receptor in Sprague-Dawley rat brain
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 457.56, ALogP 5.66, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1
InChIKey: WVLDNAVUCUAGDP-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibition of pepsin by FRET based peptide cleavage assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.38, ALogP 2.83, HBA 3, HBD 3, PSA 83.9, QED 0.51
Compound (SMILES): Cc1nc2c(C)cccc2c(Nc2ccc(N3CCCN(C)C3)cc2)c1C
InChIKey: KUMLVCNUFRRWHR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 360.51, ALogP 5, HBA 4, HBD 1, PSA 31.4, QED 0.71
Compound (SMILES): Nc1cccc2cnccc12
InChIKey: DTVYNUOOZIKEEX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): Cn1c(=O)ccc2ccccc21
InChIKey: QYEMNJMSULGQRD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 159.19, ALogP 1.54, HBA 2, HBD 0, PSA 22, QED 0.57
Compound (SMILES): Cc1cncc(C)c1Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: BDODJZYHQXXMMX-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 296.42, ALogP 3.19, HBA 4, HBD 1, PSA 31.4, QED 0.94
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2ccccc12)N1CCCCC1
InChIKey: QCOBZGUHJVJRTI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.39, ALogP 5.03, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): COc1cccc2c(O)c(C(=O)O)cnc12
InChIKey: CDGYPATWKVOBIY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 219.2, ALogP 1.65, HBA 4, HBD 2, PSA 79.65, QED 0.8
Compound (SMILES): CN1C2CCC1[C@@H](CO)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DHPAYGMVHAIWBY-KOQKOIQBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from M1 receptor in Sprague-Dawley rat brain
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.44, ALogP 3.91, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): O=C(c1cccc(Cl)c1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: QZXZSXAVMYOXQI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.95, ALogP 3.77, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): C=C[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: DJAAPGPGXVPSMP-JRRMTSHWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from M1 receptor in Sprague-Dawley rat brain
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 369.45, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN1C2CCC1[C@@H](COC(=O)CCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: ISHZMODEJXNZNN-CUCXNEOWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from M1 receptor in Sprague-Dawley rat brain
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 564.63, ALogP 6.4, HBA 6, HBD 0, PSA 81.91, QED 0.15
Compound (SMILES): Cc1cccc(C(=O)N2CCCCC2)c1NS(=O)(=O)c1cccc2nsnc12
InChIKey: MSBGELKPZVCGMI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 3.43, HBA 6, HBD 1, PSA 92.26, QED 0.7
Compound (SMILES): COC(=O)/C=C/[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: DGPKJAKNLKTHID-BUSSNFNCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from M1 receptor in Sprague-Dawley rat brain
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 427.49, ALogP 4.65, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)N2C
InChIKey: XTEKMJCKVNQZRJ-NSKBAKJYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 434.36, ALogP 5.12, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): COC(=O)CC[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: LUZGFXBPMLBLNA-KRLBEQFCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from M1 receptor in Sprague-Dawley rat brain
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 429.51, ALogP 4.88, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Br)cc1)N2C
InChIKey: HNVGNUVAMRLMSG-JYVUQVBGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 338.24, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(O)c1cnc2cc(C(F)(F)F)ccc2c1O
InChIKey: BIRIVPOTERXIOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.17, ALogP 2.66, HBA 3, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): CN(c1cc(Br)ccc1C(=O)N1CCCCC1)S(=O)(=O)c1cccc2nsnc12
InChIKey: ABORPLNSMYUKIT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 495.42, ALogP 3.91, HBA 6, HBD 0, PSA 83.47, QED 0.55
Compound (SMILES): C#CCOC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: IORJVPBKDUGFOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 239.25, ALogP 0.12, HBA 4, HBD 1, PSA 86.46, QED 0.6
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: RZDXNLXHFKCYHA-WKKMNAASSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 611.59, ALogP -0.89, HBA 15, HBD 2, PSA 234.4, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: DIVMUZMLCIWZTE-XYFZXANASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 443.44, ALogP -3.17, HBA 11, HBD 6, PSA 210.12, QED 0.26
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: VLTLYBSKNONSPK-XNBWIAOKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 612.57, ALogP -0.46, HBA 16, HBD 1, PSA 231.6, QED 0.26
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: RZDXNLXHFKCYHA-KQWJERSKSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 611.59, ALogP -0.89, HBA 15, HBD 2, PSA 234.4, QED 0.25
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VLTLYBSKNONSPK-BMXMUORJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 612.57, ALogP -0.46, HBA 16, HBD 1, PSA 231.6, QED 0.26
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: XJTAOQFSXAHVBL-DXHZJSNDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 610.6, ALogP -1.32, HBA 14, HBD 3, PSA 237.2, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: ROBXYFBYHQCBMD-AUPCZCKCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 605.58, ALogP -5.35, HBA 16, HBD 9, PSA 289.27, QED 0.13
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: JJXOTJJVZIXVAX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.51, ALogP 2.82, HBA 7, HBD 2, PSA 129.56, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCc2cn([C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: WOKLSLIENJMQHZ-XBTKAFEJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 606.56, ALogP -4.92, HBA 17, HBD 8, PSA 286.47, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: KMZODUVSKUKAQG-UXXRCYHCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.42, ALogP -2.75, HBA 12, HBD 5, PSA 207.32, QED 0.29
Compound (SMILES): CC1CN(C(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc3nsnc23)CCN1
InChIKey: PZDWRIGTSOVUAF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.96, ALogP 2.58, HBA 7, HBD 2, PSA 104.29, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: DIVMUZMLCIWZTE-WZYWGQKZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 443.44, ALogP -3.17, HBA 11, HBD 6, PSA 210.12, QED 0.26
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: AOTOMMHRVVUYQV-XSDHEKCYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 484.49, ALogP -3.03, HBA 11, HBD 6, PSA 218.99, QED 0.23
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(COC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: FBMQDXJODLGTQX-WRQOLXDDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 485.48, ALogP -2.6, HBA 12, HBD 5, PSA 216.19, QED 0.26
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GOLLENRMZOXERK-VZWAGXQNSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 583.58, ALogP -0.98, HBA 14, HBD 2, PSA 217.33, QED 0.25
Compound (SMILES): O=C(Nc1cc(Br)ccc1C(=O)N1CCCCC1)c1cccc2nsnc12
InChIKey: MESYXPFFCGZWQE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 445.34, ALogP 4.33, HBA 5, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: KMZODUVSKUKAQG-GZBLMMOJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 444.42, ALogP -2.75, HBA 12, HBD 5, PSA 207.32, QED 0.29
Compound (SMILES): N[C@H]1CC(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)=CC[C@@H]1c1cc(F)c(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: JKIHWNQARLENJW-GGMFNZDASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.37, ALogP 2.89, HBA 5, HBD 1, PSA 77.04, QED 0.57
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCC(N2CCCCC2)CC1
InChIKey: SUAPZMTWVWPAPD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 520.08, ALogP 4.24, HBA 7, HBD 1, PSA 95.5, QED 0.54
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: PYTGWGTZAOZYNV-SXFAUFNYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 597.56, ALogP -1.28, HBA 15, HBD 2, PSA 234.4, QED 0.25
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CUIHYXWFVVADCJ-GAGVYUBLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457.47, ALogP -2.69, HBA 11, HBD 5, PSA 199.12, QED 0.29
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: UTTRZJFUQNZTLR-AWEZNQCLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.93, ALogP 2.83, HBA 7, HBD 2, PSA 129.56, QED 0.59
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)cc(/C=C/c2ccncc2)c1O
InChIKey: JFQSWHAFVANRQE-HWKANZROSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Activity at human TR-beta-1 transfected in CHO K1 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 561.27, ALogP 7.42, HBA 4, HBD 2, PSA 79.65, QED 0.3
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IGHVSONBMNVCSR-JHZZJYKESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 471.45, ALogP -2.99, HBA 12, HBD 5, PSA 216.19, QED 0.27
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GZXSWQRLXLNLQS-VZWAGXQNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 584.56, ALogP -0.55, HBA 15, HBD 1, PSA 214.53, QED 0.27
Compound (SMILES): O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccccc2)c1
InChIKey: DMFOOUGJUFPBOG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2J6
Assay: Inhibition of mouse CRTH2 receptor
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 401.22, ALogP 3.33, HBA 5, HBD 1, PSA 81.42, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCC[C@H]1CN1CCCC1
InChIKey: UEHMOUFPZFBWQQ-INIZCTEOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 506.05, ALogP 3.85, HBA 7, HBD 1, PSA 95.5, QED 0.55
Compound (SMILES): CN1CCCc2c([nH]c3ccccc23)Cc2ccccc2CC1
InChIKey: XFZUOWZQZTZZCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L dopamine receptor expressed in CHO cells
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: VPRDEFURXBNFEY-JRSUCEMESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 598.54, ALogP -0.85, HBA 16, HBD 1, PSA 231.6, QED 0.27
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XJNVWLJKVGJPEJ-GAGVYUBLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 458.45, ALogP -2.26, HBA 12, HBD 4, PSA 196.32, QED 0.33
Compound (SMILES): O=C(c1ccccc1NS(=O)(=O)c1cccc2nsnc12)N1CCOCC1
InChIKey: RATQXYIMHHYOQT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 1.96, HBA 7, HBD 1, PSA 101.49, QED 0.71
Compound (SMILES): CN1CCCc2ccccc2Cc2[nH]c3ccccc3c2CC1
InChIKey: SJSQVUBCTSCTIM-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human D5 dopamine receptor expressed in HEK293 cells
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZSRAGHZLNZBNTJ-SBJFKYEJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 472.43, ALogP -2.56, HBA 13, HBD 4, PSA 213.39, QED 0.32
Compound (SMILES): C#CCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: KRDXLVUMSYUYOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 238.27, ALogP -0.3, HBA 3, HBD 2, PSA 89.26, QED 0.71
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(COC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: ANFIQSWBRXIYBF-GNJRFXKQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 611.59, ALogP -0.89, HBA 15, HBD 2, PSA 234.4, QED 0.25
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: HXTAAZKGHKTJHI-RXTKKTOHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 899.84, ALogP -1.35, HBA 23, HBD 2, PSA 331.76, QED 0.15
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KZMAZABYYSIEOQ-GQAOYTFRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 900.82, ALogP -0.93, HBA 24, HBD 1, PSA 328.96, QED 0.16
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: FVFURMJFTAJXRH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Activity at hERG expressed in HEK293 cells assessed as blockade of current at -50 mV by voltage clamp assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.43, ALogP 3.06, HBA 6, HBD 1, PSA 81.01, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1
InChIKey: AXOYDNAEBFRXFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 437.47, ALogP 3.28, HBA 5, HBD 2, PSA 91.65, QED 0.64
Compound (SMILES): CCC/C=C(\CCC)C1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: WRZLRWJDJPFDGG-KTNSFKJWSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 385.6, ALogP 8.02, HBA 1, HBD 1, PSA 12.03, QED 0.48
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(O)cc1
InChIKey: ZDXBUNGSLQDEGV-HNNXBMFYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 430.48, ALogP 1.92, HBA 6, HBD 1, PSA 104.22, QED 0.7
Compound (SMILES): O=C(O)Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: VXHRQVMQVYQGQG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXR alpha expressed in Huh7 cells by GAL4 transactivation assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 527.54, ALogP 7.72, HBA 3, HBD 1, PSA 59.42, QED 0.22
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC)cc1
InChIKey: CBWLTWDVCXFXAG-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 444.51, ALogP 2.22, HBA 6, HBD 0, PSA 93.22, QED 0.61
Compound (SMILES): CN(C)C(C)(C)c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1
InChIKey: IQEPRBDBRZZHBI-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human alpha polymerase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.38, ALogP 1.75, HBA 6, HBD 3, PSA 98.58, QED 0.76
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(I)cc1
InChIKey: MBFCFVOWKKZRNA-INIZCTEOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 540.38, ALogP 2.82, HBA 5, HBD 0, PSA 83.99, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: AVHJCISEWCJAIL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T-0901317 from human LXR beta receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 526.56, ALogP 7.75, HBA 3, HBD 2, PSA 62.22, QED 0.22
Compound (SMILES): O=C1C(=O)N(Cc2ccc(I)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: OOMWRPAWHLYIEI-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 602.45, ALogP 4.25, HBA 5, HBD 0, PSA 83.99, QED 0.3
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCBr)cc1
InChIKey: CXJCEKSGEFHWMX-KRWDZBQOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 537.43, ALogP 2.99, HBA 6, HBD 0, PSA 93.22, QED 0.36
Compound (SMILES): COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: JRNJNYBQQYBCLE-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
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 441.46, ALogP 1.41, HBA 8, HBD 2, PSA 127.51, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: VIIIAPSCTBJJNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.48, ALogP 1.13, HBA 8, HBD 2, PSA 127.51, QED 0.68
Compound (SMILES): CN1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: MMPZNODECHHWIW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5b
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.39, ALogP 0.56, HBA 7, HBD 2, PSA 96.69, QED 0.81
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCF)cc1
InChIKey: CLVRDSQHWNEIQR-KRWDZBQOSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 476.53, ALogP 2.56, HBA 6, HBD 0, PSA 93.22, QED 0.52
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)ccc2o1
InChIKey: HHCYCBKPWYJVEB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 424.43, ALogP 3.06, HBA 6, HBD 1, PSA 81.01, QED 0.69
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F
InChIKey: NKKHUNXEXXFYQF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cell membrane
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 428.44, ALogP 3.47, HBA 5, HBD 1, PSA 71.78, QED 0.67
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2C
InChIKey: SMINLRKVPPXJGK-JTQLQIEISA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 338.39, ALogP 0.65, HBA 5, HBD 0, PSA 83.99, QED 0.75
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: ZYOSSUMBVGPRRB-BVAGGSTKSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 359.56, ALogP 7.47, HBA 1, HBD 1, PSA 12.03, QED 0.48
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: OKLYWXAJDGCACQ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.36, ALogP 2.69, HBA 6, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1
InChIKey: LQXYDGHSLQNYCW-FQEVSTJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7
Measurement: IC50 = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 544.75
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2NC=O
InChIKey: RVUKPUNERJXZRC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.81, ALogP 3.19, HBA 3, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): CC(=O)NC1C2C=C(C)CC1c1c(nc3cc(Cl)ccc3c1N)C2
InChIKey: SRBWAIWJMGLCDO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE after 45 mins
Measurement: IC50 = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 341.84, ALogP 3.58, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): C[C@@H]1C[C@H]2CN1CCn1nc3c(cccc3c1O)-c1nc3c(cccc3nc1O)O2
InChIKey: PAXKGQZKOJPPEG-OLZOCXBDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.44, ALogP 2.91, HBA 8, HBD 2, PSA 96.53, QED 0.47
Compound (SMILES): CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-OWHMEISOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat hippocampal synaptosomes
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-HTNBDEJSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [3H]MLA binding to alpha-7 nAChR in rat brain membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: VAARYSWULJUGST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl after 30 mins
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 443.36, ALogP 5.77, HBA 6, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WTPXLBTVBOBEDI-JURIQKAMSA-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 cell membranes
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 789.98, ALogP 2.86, HBA 8, HBD 6, PSA 186.2, QED 0.08
Compound (SMILES): CC(=O)NC(Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WUNPBVOUZWDDSI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 540.71, ALogP 3.98, HBA 4, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): O=C(O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: MEVFKTVEGJUHHI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.49, ALogP 3.59, HBA 3, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccc(NC(=O)CC(=O)O)cc2)c1Br
InChIKey: UYGDTHQGIZMLJM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTPN1
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 458.24, ALogP 2.75, HBA 6, HBD 4, PSA 150.23, QED 0.44
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccc(NC(=O)c3cccnc3)cc2)c1Br
InChIKey: PTBNMQSAVVUNTG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTPN1
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 477.29, ALogP 3.99, HBA 6, HBD 3, PSA 125.82, QED 0.47
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2nccs2)cc1
InChIKey: GPTAGXQUMBWLOQ-HUUCEWRRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cerebral cortex
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.43, ALogP 3.02, HBA 5, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CN4)cc12
InChIKey: KWXHTGARBNTADQ-OAQYLSRUSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human plasmin
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 589.58, ALogP 4.88, HBA 9, HBD 3, PSA 125.68, QED 0.27
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: VCUKKMIXURRDKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in 1321N1 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.45, ALogP 3.62, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN(C)C)cc3)c(C)nc12
InChIKey: HSCKUOWMBQOWFF-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human plasmin
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 505.58, ALogP 4.64, HBA 9, HBD 1, PSA 108, QED 0.36
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(I)cc1
InChIKey: MXCAKGCIGZRYGJ-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]beta-CIT from DAT in rat caudate homogenate
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 359.21, ALogP 2.5, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: HUDQLWBKJOMXSZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 319.45, ALogP 2.27, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: LFQPHKTUDTUJEA-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 333.48, ALogP 2.66, HBA 2, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: SIIICDNNMDMWCI-YJNKXOJESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cerebral cortex
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3)c(C)nc12
InChIKey: POCPCDOLJIBGGA-XMMPIXPASA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human plasmin
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 547.62, ALogP 4.15, HBA 10, HBD 2, PSA 128.23, QED 0.33
Compound (SMILES): Cc1nc2c(C(F)(F)F)nn(-c3ccc4onc(N)c4c3)c2c(=O)n1-c1ccc(-c2ccccc2CN(C)C)cc1
InChIKey: LUFLMQPOYZXEPI-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human plasmin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 559.55, ALogP 5.35, HBA 9, HBD 1, PSA 108, QED 0.3