lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(c1nn2ccc(Cl)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(Cl)cc1
InChIKey: PKVFKEGLLNAYNV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 ATPase activity
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 512.44, ALogP 4.79, HBA 6, HBD 1, PSA 85.63, QED 0.35
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1CCCCC1(O)c1cccc(F)c1)CC2
InChIKey: QLYGIDCUEOROKH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 440.53, ALogP 4.09, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1CCCCC1(O)c1ccccc1F)CC2
InChIKey: ZIAARSYQGHGCKV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.53, ALogP 4.09, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)cc1
InChIKey: WDQQGNUJUAWECX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 18646 nM (pChEMBL 4.730000019073486)
Descriptors: MW 500.64, ALogP 3.36, HBA 5, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): Cc1cccc(C2(N3CCC4(CC3)C(=O)NCC4c3ccc(F)cc3)CCCCC2)c1
InChIKey: AHHHFIOUWFYJQZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 420.57, ALogP 5.29, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3cccs3)CCCCC1)CC2
InChIKey: XKXHBXPCCCQIHX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 412.57, ALogP 5.04, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1
InChIKey: ZNHGODVQRJHRGJ-MYHRABSESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 772.87, ALogP -0.24, HBA 13, HBD 9, PSA 300.67, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)o2)c1
InChIKey: DOAJPLVYPQELON-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 350.34, ALogP 3.41, HBA 7, HBD 3, PSA 132.1, QED 0.52
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)o3)c12
InChIKey: MEZSWSUDIXSWHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.31, ALogP 4.12, HBA 7, HBD 3, PSA 132.1, QED 0.47
Compound (SMILES): CCOc1ccccc1CC(c1ccc(F)cc1)N1CCNCC1
InChIKey: NJCGBANIMWAYHY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 328.43, ALogP 3.41, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): O=C1NC(=O)c2c1ccc1[nH]c3ccc(O)cc3c21
InChIKey: IJHAYZZOYYQESB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 252.23, ALogP 1.91, HBA 3, HBD 3, PSA 82.19, QED 0.53
Compound (SMILES): Cc1c(C)c2ccc(OCS(=O)(=O)c3ccccc3)cc2oc1=O
InChIKey: QZLSHZWLKYYRRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOB by continuous spectrophotometric assay
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 344.39, ALogP 3.22, HBA 5, HBD 0, PSA 73.58, QED 0.68
Compound (SMILES): Cc1c(C)c2ccc(OC/C=C/c3ccccc3)cc2oc1=O
InChIKey: JSZCZPUJFPDZEI-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOB by continuous spectrophotometric assay
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 306.36, ALogP 4.5, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Cc1cc2ccc(OCc3cccc(Cl)c3)cc2oc1=O
InChIKey: PJNFEODZPJHBIM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOB by continuous spectrophotometric assay
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 300.74, ALogP 4.33, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Oc5ccccc5)s4)n[nH]c2-3)CC1
InChIKey: KFTMVTIGPSUBNA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 24158 nM (pChEMBL 4.619999885559082)
Descriptors: MW 499.64, ALogP 4.75, HBA 6, HBD 2, PSA 73.49, QED 0.35
Compound (SMILES): Oc1cccc(CC(c2ccccc2)N2CCNCC2)c1
InChIKey: VPNYIGJUQBPBMU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA transporter expressed in HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 282.39, ALogP 2.58, HBA 3, HBD 2, PSA 35.5, QED 0.9
Compound (SMILES): FC(F)(F)c1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: MQGLAASXHMCXDS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA transporter expressed in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 334.38, ALogP 3.89, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: XPYLNZBNFQMTKZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at NA transporter expressed in HEK293 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 280.42, ALogP 3.18, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CCc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: USQDYFAONFKQLW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA transporter expressed in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 294.44, ALogP 3.44, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1
InChIKey: GJINLTTVIZRYJU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human F2a
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 546.55, ALogP 5.55, HBA 7, HBD 1, PSA 93.42, QED 0.31
Compound (SMILES): NCCCN(Cc1nn2ccc(Cl)c2c(=O)n1Cc1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: CDBGNKQFHKULQC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 ATPase activity
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 484.39, ALogP 3.84, HBA 6, HBD 1, PSA 85.63, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)C(c2nn3ccc(Cl)c3c(=O)n2Cc2ccccc2)C2CC2)cc1
InChIKey: IKORZPHBTIOSSU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 ATPase activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 504.03, ALogP 4.45, HBA 6, HBD 1, PSA 85.63, QED 0.37
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3ccsc3)CCCCC1)CC2
InChIKey: ZFWIKPCQHDKTBY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 412.57, ALogP 5.04, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C1NCC(c2ccc(C(F)(F)F)cc2)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2
InChIKey: FTOXYKIABNPIDL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 474.54, ALogP 6, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CCCC1CNC(=O)C12CCN(C1(c3ccccc3)CCCCC1)CC2
InChIKey: XNZWDRHJBZFXLY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 354.54, ALogP 4.47, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1CCCCC1c1ccccc1)CC2
InChIKey: MMAYPVADBNWURJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 388.56, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: XDGUQWMBCHDRBW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by cellular assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.4, ALogP 4.07, HBA 6, HBD 3, PSA 118.96, QED 0.5
Compound (SMILES): O=C1NC(=O)c2c1c(I)cc1[nH]c3ccc(O)cc3c21
InChIKey: LXRXUTLWPDXFCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 378.12, ALogP 2.51, HBA 3, HBD 3, PSA 82.19, QED 0.42
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3cc(O)ccc3c21
InChIKey: IRLCFDGXOHEOAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 328.33, ALogP 3.58, HBA 3, HBD 3, PSA 82.19, QED 0.47
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3cccc(O)c3c21
InChIKey: HCJBCNCDISDDQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.33, ALogP 3.58, HBA 3, HBD 3, PSA 82.19, QED 0.47
Compound (SMILES): c1ccc(CC(c2ccccc2)N2CCNCC2)cc1
InChIKey: NIBIYLDNVMUKNB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA transporter expressed in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 266.39, ALogP 2.88, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Clc1cccc(CC(c2ccccc2)N2CCNCC2)c1
InChIKey: LTKQGPSHVUGDKE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at NA transporter expressed in HEK293 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 300.83, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): N#Cc1cccc(CC(c2ccccc2)N2CCNCC2)c1
InChIKey: JQQRBSOAFDAWGZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at NA transporter expressed in HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 291.4, ALogP 2.75, HBA 3, HBD 1, PSA 39.06, QED 0.94
Compound (SMILES): COc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: PFTJCYRHNKTTTO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA transporter expressed in HEK293 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 296.41, ALogP 2.88, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): CCOc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: CVFBVSUFNWOPLD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 310.44, ALogP 3.27, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): CCCOc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: PSIGDYKJTYBHDY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at NA transporter expressed in HEK293 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 324.47, ALogP 3.66, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CPKLVRIYXBROSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 354.45, ALogP 5.15, HBA 1, HBD 1, PSA 36.1, QED 0.53
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C(C)(C)C)cc1
InChIKey: PZVJDNBQZSXVIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 334.46, ALogP 4.78, HBA 1, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: UFGYWOICNCSHBB-XSSYPUMDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.45, ALogP 1.55, HBA 6, HBD 1, PSA 85.3, QED 0.8
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3cccc(F)c3)CCCCC1)CC2
InChIKey: CZFHRUYUXGGFNR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 406.55, ALogP 4.98, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2-c1ccnc2cc(Cl)ccc12
InChIKey: VJXYIASUBZUHMU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated platelet aggregation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 380.83, ALogP 4.78, HBA 4, HBD 1, PSA 64.35, QED 0.55
Compound (SMILES): COc1ccc2c(c1)c(-c1ccnc3cc(Cl)ccc13)c(C)n2CC(=O)O
InChIKey: YOIVDVSNRCXKLQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.83, ALogP 4.91, HBA 4, HBD 1, PSA 64.35, QED 0.55
Compound (SMILES): COc1ccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)cc1
InChIKey: ZYEFPZVKGCDVEY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 452.57, ALogP 3.96, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): O=C1NC[C@@H](c2ccccc2)C12CCN([C@@H]1CCCC[C@@H]1c1ccccc1)CC2
InChIKey: MMAYPVADBNWURJ-TZRRMPRUSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.56, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C1NC[C@@H](c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: MMAYPVADBNWURJ-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.56, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCOc1ccccc1CC(c1nccs1)N1CCNCC1
InChIKey: KURNFMGUSYWHLC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 317.46, ALogP 2.73, HBA 5, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: OBKKJZDGVPLCDU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by cellular assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 432.34, ALogP 4.67, HBA 6, HBD 3, PSA 118.96, QED 0.41
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3ccccc3)CCOCC1)CC2
InChIKey: UQZKADKVZVDMTP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 3661 nM (pChEMBL 5.440000057220459)
Descriptors: MW 390.53, ALogP 3.69, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1(c3ccccc3)CCCCC1)CC2
InChIKey: QUNZJRVGBKYQDV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.54, ALogP 4.27, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1oc3ccc(O)cc3c21
InChIKey: GTWCKDOFAQMNIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.31, ALogP 3.84, HBA 4, HBD 2, PSA 79.54, QED 0.52
Compound (SMILES): CCCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: VIQZLWYWXRJJTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 432.91, ALogP 5.89, HBA 4, HBD 2, PSA 71.33, QED 0.3
Compound (SMILES): CC(C)(C)CNc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: GQSHMOXUVVFBPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 490.82, ALogP 6.92, HBA 4, HBD 2, PSA 70.15, QED 0.42
Compound (SMILES): O=C1NCc2c(-c3ccccc3Cl)nc(N3CCc4n[nH]cc4C3)nc2N1c1c(Cl)cccc1Cl
InChIKey: NRJVTEDJTWVQDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 526.82, ALogP 5.75, HBA 5, HBD 2, PSA 90.04, QED 0.35
Compound (SMILES): NC(=O)c1cccc(CC(c2ccccc2)N2CCNCC2)c1
InChIKey: AGCDRDCNYZHHKS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at NA transporter expressed in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 309.41, ALogP 1.97, HBA 3, HBD 2, PSA 58.36, QED 0.89
Compound (SMILES): COc1cccc(CC(c2ccccc2)N2CCNCC2)c1
InChIKey: CTAHXNUPBZTDFO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA transporter expressed in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 296.41, ALogP 2.88, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): FC(F)(F)c1cccc(CC(c2ccccc2)N2CCNCC2)c1
InChIKey: PGYQPHBCJVVZFQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at NA transporter expressed in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 334.38, ALogP 3.89, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): FC(F)(F)COc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: APJFYUJBFNMVNI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA transporter expressed in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 364.41, ALogP 3.82, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): N#Cc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: FCHUPCOGZXEFDS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at NA transporter expressed in HEK293 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 291.4, ALogP 2.75, HBA 3, HBD 1, PSA 39.06, QED 0.94
Compound (SMILES): COc1ccccc1C(=O)N(C)CCc1c[nH]c2ccccc12
InChIKey: ATOIKLGZGZPCOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 308.38, ALogP 3.49, HBA 2, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)N(C)CCc2c[nH]c3ccccc23)c1
InChIKey: NYQHZXRCLMHVOA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 292.38, ALogP 3.79, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): Cc1ccccc1C1(O)CCCCC1N1CCC2(CC1)C(=O)NCC2c1ccc(F)cc1
InChIKey: YOPNTSIGLQHKEH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 436.57, ALogP 4.26, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nc(O)nc(O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: LDMJWNBBZVQTRP-JYIQTIOUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using 7-methoxycoumarin-4-yl)acetyl-Ser-Glu-Val-Asn-Leu*Asp-Ala- Glu-Phe-Arg-Lys(2,4-dinitrophenyl)-Arg-Arg-NH2 as substrate by FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 768.8, ALogP 0.18, HBA 12, HBD 10, PSA 295.29, QED 0.08
Compound (SMILES): Cc1ccc2c(-c3ccnc4cc(Cl)ccc34)c(C)n(CC(=O)O)c2c1
InChIKey: BBXFOTRWNRLFBT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 364.83, ALogP 5.21, HBA 3, HBD 1, PSA 55.12, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3cc(Cl)ccc13)c(C)n2CC(=O)O
InChIKey: HDRZLWOQFMULDF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.83, ALogP 5.21, HBA 3, HBD 1, PSA 55.12, QED 0.54
Compound (SMILES): Nc1ncnc2snc(-c3ccc([N+](=O)[O-])cc3)c12
InChIKey: NLTHLQDBLKQFCG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 273.28, ALogP 2.24, HBA 7, HBD 1, PSA 107.83, QED 0.57
Compound (SMILES): Nc1ccc(-c2nsc3ncnc(N)c23)cc1
InChIKey: WBEPTQIHBZWSGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 243.29, ALogP 1.92, HBA 6, HBD 2, PSA 90.71, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: FKFACVZGGDYEHZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of CKIT
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.45, ALogP 4.29, HBA 6, HBD 3, PSA 105.82, QED 0.49
Compound (SMILES): O=C1NC[C@H](c2ccccc2)C12CCN([C@@H]1CCCC[C@@H]1c1ccccc1)CC2
InChIKey: MMAYPVADBNWURJ-WXFUMESZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 388.56, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C1NC[C@H](c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: MMAYPVADBNWURJ-VXNXHJTFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.56, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Clc1ccccc1CC(c1cncs1)N1CCNCC1
InChIKey: XEWUKTSZOJWBEW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 307.85, ALogP 2.99, HBA 4, HBD 1, PSA 28.16, QED 0.94
Compound (SMILES): CCOc1ccccc1CC(c1cncs1)N1CCNCC1
InChIKey: VPVFIULLMFQQSH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 317.46, ALogP 2.73, HBA 5, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: IAUZTOZLTFSMIE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.33, ALogP 3.58, HBA 3, HBD 3, PSA 82.19, QED 0.47
Compound (SMILES): O=c1ccc2ccc(OS(=O)(=O)c3ccccc3)cc2o1
InChIKey: AMVFOTPBMAVZIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOB by continuous spectrophotometric assay
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 302.31, ALogP 2.56, HBA 5, HBD 0, PSA 73.58, QED 0.55
Compound (SMILES): O=C(OCc1ccc2ccc(=O)oc2c1)c1ccccc1
InChIKey: SHOUOODVJZXTBY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOB by continuous spectrophotometric assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 280.28, ALogP 3.15, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): Cc1c(C)c2ccc(CCc3ccccc3)cc2oc1=O
InChIKey: JGJJYTJJKXNVSH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOB by continuous spectrophotometric assay
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 278.35, ALogP 4.2, HBA 2, HBD 0, PSA 30.21, QED 0.67
Compound (SMILES): O=C1NCc2c(-c3ccccc3Cl)nc(O)nc2N1c1c(Cl)cccc1Cl
InChIKey: YTQLAJDGTJISOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.67, ALogP 5.17, HBA 4, HBD 2, PSA 78.35, QED 0.6
Compound (SMILES): COCCNc1nc(-c2ccc(Cl)cc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: QDCOHEUEFPCTFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.21, ALogP 6.18, HBA 5, HBD 2, PSA 79.38, QED 0.39
Compound (SMILES): Clc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: SDLVJPBOBLQFEW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 300.83, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Brc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: KVNXQYJMNFSXRE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at NA transporter expressed in HEK293 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 345.28, ALogP 3.64, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1cccc(F)c1
InChIKey: HLEWJDJESAKKKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 296.35, ALogP 3.62, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N(C)CCc2c[nH]c3ccccc23)cc1
InChIKey: YLANNPQIVOTMIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 292.38, ALogP 3.79, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): COc1cccc(C2(N3CCC4(CC3)C(=O)NCC4c3ccccc3)CCCCC2)c1
InChIKey: IQMREKCROCVQPB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 418.58, ALogP 4.85, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)cc1
InChIKey: BHYYIAOYGRTUCO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.65, ALogP 5.25, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3ccccc13)c(C)n2CC(=O)O
InChIKey: LMGMINBSBGUQCT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 330.39, ALogP 4.56, HBA 3, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)c(-c1cc(C)nc3ccccc13)c(C)n2CC(=O)O
InChIKey: KVCYQUSTHLAQDN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 344.41, ALogP 4.87, HBA 3, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): Cc1cc(C)c2oc(Nc3ccc(-c4nsc5ncnc(N)c45)cc3)nc2c1
InChIKey: ABQZBBQXRQDXEI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 388.46, ALogP 4.84, HBA 8, HBD 2, PSA 102.75, QED 0.46
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)c4ccccc4)cc3)c12
InChIKey: FOQLHMNPLDQYBO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.34, ALogP 3.12, HBA 6, HBD 2, PSA 106.93, QED 0.6
Compound (SMILES): Clc1ccc(CC(c2ccccc2)N2CCNCC2)c(Cl)c1
InChIKey: FABMPYBEKUUBIW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at DA transporter in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 335.28, ALogP 4.18, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Clc1ccc(Cl)c(CC(c2ccccc2)N2CCNCC2)c1
InChIKey: ZDQCOGINXTZCCG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at DA transporter in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 335.28, ALogP 4.18, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Fc1ccccc1C(Cc1ccccc1Cl)N1CCNCC1
InChIKey: MVELXQAMQGKSIK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 318.82, ALogP 3.67, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CCOc1ccccc1CC(c1ccccc1F)N1CCNCC1
InChIKey: OOJWGIFGXZKDHN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 328.43, ALogP 3.41, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): CCC(c1nn2cc(Cl)cc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: HLMSMLBYLICYCM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 ATPase activity
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 492.02, ALogP 4.45, HBA 6, HBD 1, PSA 85.63, QED 0.37
Compound (SMILES): Cc1c(C)c2ccc(SCc3ccccc3)cc2oc1=O
InChIKey: YJZLXODQEGYXSS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOB by continuous spectrophotometric assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 296.39, ALogP 4.7, HBA 3, HBD 0, PSA 30.21, QED 0.52
Compound (SMILES): Cc1c(C)c2ccc(S(=O)(=O)Cc3ccccc3)cc2oc1=O
InChIKey: NYNMRLNMJYBUEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOB by continuous spectrophotometric assay
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 328.39, ALogP 3.38, HBA 4, HBD 0, PSA 64.35, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc3c(C)c(C)c(=O)oc3c2)cc1
InChIKey: ACYMPVHSUJKNNR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOA by continuous spectrophotometric assay
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 357.43, ALogP 3.54, HBA 4, HBD 0, PSA 67.59, QED 0.67
Compound (SMILES): CN(C)CCNc1nc(-c2ccc(Cl)cc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: WKWWQXNWGMMYRC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 526.26, ALogP 6.09, HBA 5, HBD 2, PSA 73.39, QED 0.41
Compound (SMILES): CN(C)CCOc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: XOFKBZXMDGGJMM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 492.79, ALogP 5.41, HBA 5, HBD 1, PSA 70.59, QED 0.5
Compound (SMILES): C[N+](C)(C)CCOc1ccccc1
InChIKey: VCXBSHBJVUIQHJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 180.27, ALogP 1.77, HBA 1, HBD 0, PSA 9.23, QED 0.64
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(F)cc1
InChIKey: CUSHFNFSIMKBAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 296.35, ALogP 3.62, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1Cl
InChIKey: DQGDXEVHQYPLMM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 312.8, ALogP 4.14, HBA 1, HBD 1, PSA 36.1, QED 0.77
Compound (SMILES): CC1CC2(CCN1C1CCCCC1(O)c1cccc(F)c1)C(=O)NCC2c1ccc(F)cc1
InChIKey: FEJOUUANXZMYSD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 454.56, ALogP 4.48, HBA 3, HBD 2, PSA 52.57, QED 0.72
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3ccsc3)CCCCC1)CC2
InChIKey: NBJDNDWRDUFHFJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 394.58, ALogP 4.9, HBA 3, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1ccc(C2(N3CCC4(CC3)C(=O)NCC4c3ccc(F)cc3)CCCCC2)cc1
InChIKey: HOSBRYYPJMPNCU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 1474 nM (pChEMBL 5.829999923706055)
Descriptors: MW 420.57, ALogP 5.29, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1CCCCC1(O)c1ccccc1OC(F)(F)F)CC2
InChIKey: UDYWGOKNMYMTAE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 506.54, ALogP 4.85, HBA 4, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3ccc(C(F)(F)F)cc13)c(C)n2CC(=O)O
InChIKey: ZCNGPVKGHKYTQX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 398.38, ALogP 5.58, HBA 3, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): Cc1cc(C)c2oc(Nc3ccc(-c4noc5ncnc(N)c45)cc3)nc2c1
InChIKey: UARGIXLYHSRXJJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.39, ALogP 4.37, HBA 8, HBD 2, PSA 115.89, QED 0.48
Compound (SMILES): Cc1ccc(C2CNC(=O)C23CCN(C2(c4ccccc4)CCCCC2)CC3)cc1
InChIKey: OALSVDCRGQVHMD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 402.58, ALogP 5.15, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Nc1ncnc2snc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: CBCKPZZVJQHROG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of CKIT
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 448.4, ALogP 5.14, HBA 6, HBD 3, PSA 105.82, QED 0.38
Compound (SMILES): Clc1cccc(Cl)c1CC(c1ccccc1)N1CCNCC1
InChIKey: QYPSCQLKEMPYGY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at DA transporter in HEK293 cells
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 335.28, ALogP 4.18, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3ccc(F)cc3)CCC1)CC2
InChIKey: ZCELQADAPOHGKO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.48, ALogP 4.34, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OS(=O)(=O)O)CC[C@H]3[C@H]1C5
InChIKey: QTALQTUQMLSRSG-KBQPJGBKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 367.42, ALogP 1.25, HBA 6, HBD 2, PSA 96.3, QED 0.76
Compound (SMILES): CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: YATYBWXTHXFYJT-SSTWWWIQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 409.46, ALogP 1.47, HBA 7, HBD 1, PSA 102.37, QED 0.45
Compound (SMILES): Cc1c(C)c2ccc(Oc3ccccc3)cc2oc1=O
InChIKey: KCXOXCAMGBTJHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOB by continuous spectrophotometric assay
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 266.3, ALogP 4.2, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): Cc1c(C)c2ccc(OCC(O)c3ccccc3)cc2oc1=O
InChIKey: FUEIFRWCAUIYSZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOB by continuous spectrophotometric assay
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 310.35, ALogP 3.52, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1
InChIKey: ZPDMLLQYFDAZAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 278.36, ALogP 3.48, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(Cl)cc1
InChIKey: IEAKWXUPKMDFOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 312.8, ALogP 4.14, HBA 1, HBD 1, PSA 36.1, QED 0.77
Compound (SMILES): N#Cc1ccc(C2(N3CCC4(CC3)C(=O)NCC4c3ccccc3)CCCCC2)cc1
InChIKey: AQUZJIIEEOPIKV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.57, ALogP 4.71, HBA 3, HBD 1, PSA 56.13, QED 0.79
Compound (SMILES): Cc1ccc(C2CNC(=O)C23CCN(C2(c4ccc(F)cc4)CCCCC2)CC3)cc1
InChIKey: VCPCEUAIERDWJJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 420.57, ALogP 5.29, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1-c1ccncn1
InChIKey: NGPPRCGRYKKENV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 267.29, ALogP 2.36, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): Clc1ccccc1CC(c1cccnc1)N1CCNCC1
InChIKey: CCVMCNVDASICFL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at DA transporter in HEK293 cells
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 301.82, ALogP 2.92, HBA 3, HBD 1, PSA 28.16, QED 0.94
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3ccccc3)CCCOC1)CC2
InChIKey: HDXLFCMABRPUOD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by whole cell patch clamp method
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 390.53, ALogP 3.69, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CN1CC[C@]23c4c5ccc(OC(=O)c6ccccc6)c4O[C@H]2[C@@H](OS(=O)(=O)O)CC[C@H]3[C@H]1C5
InChIKey: YEYZQNSVGVDYOU-MJFIPZRTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 471.53, ALogP 2.76, HBA 7, HBD 1, PSA 102.37, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)[O-])C=C[C@H]4[C@@H](C2)[N+](C)(C)CC[C@@]341
InChIKey: QNHZSCHPVZZALI-BKRJIHRRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.47, ALogP 1.05, HBA 7, HBD 0, PSA 101.96, QED 0.18
Compound (SMILES): CSc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: IUZOUTVXISMGDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.77, ALogP 6.19, HBA 4, HBD 1, PSA 58.12, QED 0.38
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: LDJYQPLHXNCUPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 483.76, ALogP 4.87, HBA 5, HBD 1, PSA 92.26, QED 0.54