lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: FCHUPCOGZXEFDS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 291.4, ALogP 2.75, HBA 3, HBD 1, PSA 39.06, QED 0.94
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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.57, ALogP 4.26, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3cc(Cl)ccc13)c(C)n2CC(=O)O
InChIKey: HDRZLWOQFMULDF-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 364.83, ALogP 5.21, HBA 3, HBD 1, PSA 55.12, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: FKFACVZGGDYEHZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 2880 nM (pChEMBL 5.539999961853027)
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: 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 = 3490 nM (pChEMBL 5.460000038146973)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOA by continuous spectrophotometric assay
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOA by continuous spectrophotometric assay
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOA by continuous spectrophotometric assay
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.35, ALogP 4.2, HBA 2, HBD 0, PSA 30.21, QED 0.67
Compound (SMILES): Clc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: SDLVJPBOBLQFEW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA transporter expressed in HEK293 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.28, ALogP 3.64, HBA 2, HBD 1, PSA 15.27, QED 0.91
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 = 26231 nM (pChEMBL 4.579999923706055)
Descriptors: MW 418.58, ALogP 4.85, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): Clc1ccc(CC(c2ccccc2)N2CCNCC2)c(Cl)c1
InChIKey: FABMPYBEKUUBIW-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 > 400 nM (pChEMBL 6.3979997634887695)
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 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 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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 328.43, ALogP 3.41, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): Cc1c(C)c2ccc(SCc3ccccc3)cc2oc1=O
InChIKey: YJZLXODQEGYXSS-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 = 10000 nM (pChEMBL 5)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOA by continuous spectrophotometric assay
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 328.39, ALogP 3.38, HBA 4, HBD 0, PSA 64.35, QED 0.69
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 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 420.57, ALogP 5.29, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Nc1ncnc2snc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: CBCKPZZVJQHROG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 335.28, ALogP 4.18, HBA 2, HBD 1, PSA 15.27, QED 0.9
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 3129 nM (pChEMBL 5.5)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.46, ALogP 1.47, HBA 7, HBD 1, PSA 102.37, QED 0.45
Compound (SMILES): Cc1c(C)c2ccc(OCC(O)c3ccccc3)cc2oc1=O
InChIKey: FUEIFRWCAUIYSZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.35, ALogP 3.52, HBA 4, HBD 1, PSA 59.67, QED 0.75
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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.57, ALogP 4.71, HBA 3, HBD 1, PSA 56.13, QED 0.79
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
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: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 1419 nM (pChEMBL 5.849999904632568)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.47, ALogP 1.05, HBA 7, HBD 0, PSA 101.96, QED 0.18
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JPMNLWQYEDHYFW-FXDYGKIASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 578.65, ALogP 2.4, HBA 7, HBD 2, PSA 155.79, QED 0.19
Compound (SMILES): CC1(C)CCC[C@]2(C)O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]4(C)c6c(OS(=O)(=O)[O-])ccc(OS(=O)(=O)[O-])c6C[C@@H]54)[C@]3(C)CC[C@@H]12.[Na+].[Na+]
InChIKey: LLFWGACFIWPWDA-TZYHAVDYSA-L
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 basal ATPase activity (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 694.95, ALogP 7.88, HBA 7, HBD 2, PSA 136.43, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)N3CCC(=O)N3C(c3cc(O)ccc3Cl)=C4)cc2)CC1
InChIKey: PAMDZUAYRSYBHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of human recombinant Hck in presence of 10 mM ATP
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 503.99, ALogP 3.8, HBA 8, HBD 2, PSA 88.07, QED 0.56
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3ccc(Cl)cc3)CCCCC1)CC2
InChIKey: YTNXVSXBLIWWTH-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 423, ALogP 5.5, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3cccc(F)c3)CCCCC1)CC2
InChIKey: POAHFMHBQCXHLU-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 5.12, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCC1c1ccccc1)CC2
InChIKey: XMWPUEPUQVYCIC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptors expressed in HEK293 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCC1(O)c1ccccc1)CC2
InChIKey: BONFVDJOYDFOEN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 405.54, ALogP 3.25, HBA 4, HBD 2, PSA 55.81, QED 0.82
Compound (SMILES): CCOc1ccccc1CC(c1cccnc1)N1CCNCC1
InChIKey: FVLUAITUNFZGCJ-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 311.43, ALogP 2.67, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): Clc1ccccc1CC(c1nccs1)N1CCNCC1
InChIKey: FLCMZOWXDMNREV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 307.85, ALogP 2.99, HBA 4, HBD 1, PSA 28.16, QED 0.94
Compound (SMILES): C[N+]1(C)CC[C@]23c4c5ccc(OC(=O)c6ccccc6)c4O[C@H]2[C@@H](OS(=O)(=O)[O-])C=C[C@H]3[C@H]1C5
InChIKey: RMPWVEGPFQZBPZ-SDSLYQAOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.54, ALogP 2.34, HBA 7, HBD 0, PSA 101.96, QED 0.16
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: JIYGLXDCNSTUSY-XSSYPUMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.43, ALogP 1.33, HBA 6, HBD 1, PSA 85.3, QED 0.63
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Nc5cc(Cl)cc(Cl)c5)s4)n[nH]c2-3)CC1
InChIKey: QFUMXJTWUNRHSU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 2275 nM (pChEMBL 5.639999866485596)
Descriptors: MW 567.55, ALogP 6.09, HBA 5, HBD 3, PSA 76.29, QED 0.23
Compound (SMILES): Cc1ccc(C2(N3CCC4(CC3)C(=O)NCC4c3ccccc3)CCCCC2)cc1
InChIKey: CPFDRWBGJJIFAB-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 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.58, ALogP 5.15, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: YIQCCYWMXOJNTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.47, ALogP 4.54, HBA 6, HBD 3, PSA 105.82, QED 0.47
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OS(=O)(=O)O)C=C[C@H]3[C@H]1C5
InChIKey: FSUXDJDFTDDUJZ-KBQPJGBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 1192 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.41, ALogP 1.03, HBA 6, HBD 2, PSA 96.3, QED 0.6
Compound (SMILES): O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@H]1c1ccc(F)cc1)CC2
InChIKey: YUWXDNRDMDDSJC-HJOGWXRNSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at GlyT2
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): COC1NC(=O)c2c(-c3ccccc3)cc3[nH]c4ccc(O)cc4c3c21
InChIKey: ZXHHIGDWYZPLHE-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.37, ALogP 4.08, HBA 3, HBD 3, PSA 74.35, QED 0.51
Compound (SMILES): O=C1NCc2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: MLLQMVSFTGYGDX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 314.34, ALogP 3.94, HBA 2, HBD 3, PSA 65.12, QED 0.5
Compound (SMILES): Cc1ccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)cc1
InChIKey: TZARPZJTYSMAPS-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 436.57, ALogP 4.26, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): c1ccc(CCC(c2ccccc2)N2CCNCC2)cc1
InChIKey: QKYQOSPSZVKFEL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 280.42, ALogP 3.27, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Nc1ncnc2snc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: WPPDVRZORMAVOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 396.86, ALogP 4.63, HBA 6, HBD 3, PSA 105.82, QED 0.47
Compound (SMILES): CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: AVTOGXGTGWUJBM-SSTWWWIQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 1165 nM (pChEMBL 5.929999828338623)
Descriptors: MW 407.44, ALogP 1.24, HBA 7, HBD 1, PSA 102.37, QED 0.35
Compound (SMILES): CCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: LWKYBVFQVUJKDT-ILIJTDRLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.47, ALogP 1.63, HBA 7, HBD 1, PSA 102.37, QED 0.34
Compound (SMILES): O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@H]1c1ccc(F)cc1)CC2
InChIKey: YUWXDNRDMDDSJC-VXNXHJTFSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at GlyT2
Measurement: EC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 424.54, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@H]1c1ccc(F)cc1)CC2
InChIKey: YUWXDNRDMDDSJC-WXFUMESZSA-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 424.54, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C1NC(O)c2c(-c3ccccc3)cc3[nH]c4ccc(O)cc4c3c21
InChIKey: PWRZMTICBBEOSA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.34, ALogP 3.43, HBA 3, HBD 4, PSA 85.35, QED 0.43
Compound (SMILES): CN1C(=O)c2c(-c3ccccc3)cc3c(c2C1=O)c1cc(O)ccc1n3C
InChIKey: CJXIFYRKBLDMRD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.38, ALogP 3.93, HBA 4, HBD 1, PSA 62.54, QED 0.53
Compound (SMILES): COc1ccc(C2=NC(c3ccccc3)CO2)cc1
InChIKey: CKDXMDQLLTWLHF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 253.3, ALogP 3.21, HBA 3, HBD 0, PSA 30.82, QED 0.84
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Nc5ccccc5C(F)(F)F)s4)n[nH]c2-3)CC1
InChIKey: OLXWFZOBAFYNHM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 566.65, ALogP 5.8, HBA 5, HBD 3, PSA 76.29, QED 0.24
Compound (SMILES): Cc1cccc(N(C)C(=O)NCc2ccc(-c3[nH]nc4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: BVOTXUKSZIXDAM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 14581 nM (pChEMBL 4.840000152587891)
Descriptors: MW 526.71, ALogP 5.11, HBA 5, HBD 2, PSA 67.5, QED 0.32
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3ccccc3)CCCCC1)CC2
InChIKey: NIYJVXAHKUYVGS-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 388.56, ALogP 4.84, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): c1ccc(CCC(Cc2ccccc2)N2CCNCC2)cc1
InChIKey: OGFNNMZMCOBWPR-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 294.44, ALogP 3.14, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Clc1ccccc1CC(c1ccccc1)N1CCCNCC1
InChIKey: ZASFISMVWZDDES-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 314.86, ALogP 3.92, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): c1ccc(C(Cc2ccc3ccccc3c2)N2CCNCC2)cc1
InChIKey: HSPJWADLPHSZQN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 316.45, ALogP 4.03, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): c1ccc(C(Cc2cccc3ccccc23)N2CCNCC2)cc1
InChIKey: VWOWSEBOGHLBFX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 316.45, ALogP 4.03, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): c1ccc(C(Cc2ccccn2)N2CCNCC2)cc1
InChIKey: BAYDYCDSOWCJTI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 267.38, ALogP 2.27, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): CC(C)C(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: GABBKMMVICEZHE-AYHJQLAQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 4558 nM (pChEMBL 5.340000152587891)
Descriptors: MW 435.5, ALogP 1.88, HBA 7, HBD 1, PSA 102.37, QED 0.33
Compound (SMILES): CN1CC[C@]23c4c5ccc(OC(=O)C(C)(C)C)c4O[C@H]2[C@@H](OS(=O)(=O)O)C=C[C@H]3[C@H]1C5
InChIKey: NEUKRIIKAHFBFQ-JYSMHPMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 449.53, ALogP 2.27, HBA 7, HBD 1, PSA 102.37, QED 0.32
Compound (SMILES): O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@H]1c1ccc(F)cc1)CC2
InChIKey: YUWXDNRDMDDSJC-TZRRMPRUSA-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 424.54, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(N2CCNCC2)cc1
InChIKey: SZAOHADKAZDUGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5-HT6 receptor expressed in HEK293 cells assessed as 5-HT-induced intracellular cAMP production after 30 mins
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 302.4, ALogP 1.93, HBA 4, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=C1OC(=O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: NTXJPDUUOKDBNE-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.31, ALogP 4, HBA 4, HBD 2, PSA 79.39, QED 0.41
Compound (SMILES): NN1C(=O)c2c(-c3ccccc3)cc3[nH]c4ccc(O)cc4c3c2C1=O
InChIKey: LHVHZMHTSVKYGK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 343.34, ALogP 3.16, HBA 4, HBD 3, PSA 99.42, QED 0.28
Compound (SMILES): Cc1cccc(NC(=O)OCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: LYHXXYZDGNTNCQ-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 513.67, ALogP 5.51, HBA 6, HBD 2, PSA 73.49, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Nc5cccc(C(F)(F)F)c5)s4)n[nH]c2-3)CC1
InChIKey: YBPBYWHVRLZISQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 566.65, ALogP 5.8, HBA 5, HBD 3, PSA 76.29, QED 0.24
Compound (SMILES): Cc1cccc(N(C)C(=O)N(C)Cc2ccc(-c3[nH]nc4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: FGFDHWMIOOKYRG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 27894 nM (pChEMBL 4.550000190734863)
Descriptors: MW 540.74, ALogP 5.45, HBA 5, HBD 1, PSA 58.71, QED 0.31
Compound (SMILES): Cc1cccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)c1
InChIKey: UYYIDOZWUDXOBN-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 = 10710 nM (pChEMBL 4.96999979019165)
Descriptors: MW 436.57, ALogP 4.26, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): CCOc1ccccc1CC(c1ccccc1)N1CCCNCC1
InChIKey: YTAOQYQJPVKYAI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 324.47, ALogP 3.66, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): c1ccc(C(Cc2ccncc2)N2CCNCC2)cc1
InChIKey: QVONDVLKKQSPCH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 267.38, ALogP 2.27, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): Clc1cccc(CC(c2ccccc2)N2CCNCC2)c1Cl
InChIKey: NXRPSLBPUSCIJD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 335.28, ALogP 4.18, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CCCC1CNC(=O)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2
InChIKey: YGXIRUYGAMKSJZ-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 372.53, ALogP 4.61, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CN1CC[C@]23c4c5ccc(OC(=O)c6ccccc6)c4O[C@H]2[C@@H](OS(=O)(=O)O)C=C[C@H]3[C@H]1C5
InChIKey: IQMPFHWIBSSPBS-MJFIPZRTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.52, ALogP 2.54, HBA 7, HBD 1, PSA 102.37, QED 0.32
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): COc1ccc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2c1)C(=O)NC4=O
InChIKey: DIONKEXBSHEDSS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 376.8, ALogP 4.53, HBA 3, HBD 2, PSA 71.19, QED 0.5
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Nc5ccc(C(F)(F)F)cc5)s4)n[nH]c2-3)CC1
InChIKey: ISGHDAOLUCVKHI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 4201 nM (pChEMBL 5.380000114440918)
Descriptors: MW 566.65, ALogP 5.8, HBA 5, HBD 3, PSA 76.29, QED 0.24
Compound (SMILES): Cc1ccccc1NC(=O)N(C)Cc1ccc(-c2[nH]nc3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)s1
InChIKey: DTQAVOXWSGVMDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 4953 nM (pChEMBL 5.300000190734863)
Descriptors: MW 526.71, ALogP 5.43, HBA 5, HBD 2, PSA 67.5, QED 0.31
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)c(F)c1
InChIKey: DXMUOXUECGPKKS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 564.54, ALogP 5.69, HBA 7, HBD 1, PSA 93.42, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3c(C(F)(F)F)cccc13)c(C)n2CC(=O)O
InChIKey: HYJFNTQMONCVNH-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 398.38, ALogP 5.58, HBA 3, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): C=CCN1CCC23c4c5ccc(O)c4O[C@@H]2/C(=N/NC(=O)c2ccccc2)CCC3(O)C1C5
InChIKey: AKXCFAYOTIEFOH-SOJWNWKASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 445.52, ALogP 2.52, HBA 6, HBD 3, PSA 94.39, QED 0.5
Compound (SMILES): COc1ccc(C2CNC(=O)C23CCN(C2CCCCC2c2ccc(C)cc2)CC3)cc1
InChIKey: QXXZBLGXDWJYNL-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 = 1131 nM (pChEMBL 5.949999809265137)
Descriptors: MW 432.61, ALogP 5.03, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1sc3ccc(O)cc3c21
InChIKey: SVWXCDGHUFRGHG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 345.38, ALogP 4.31, HBA 4, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): Cn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: MHWRNXHKFDXQQP-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 342.35, ALogP 3.59, HBA 4, HBD 2, PSA 71.33, QED 0.52
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: CSBNXBZZBDQHGB-WHCXFUJUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 404.46, ALogP 1.91, HBA 4, HBD 1, PSA 83.55, QED 0.71
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(O)CN1CCN(c2ccccn2)CC1
InChIKey: QIVGZELWYADNGV-QOCHGBHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.87, ALogP 2.27, HBA 6, HBD 1, PSA 61.19, QED 0.62
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CSCN1S(=O)(=O)c1ccc(I)cc1
InChIKey: HPUDARKQBXYPKA-UHUGOGIASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 530.41, ALogP 2.28, HBA 5, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(COC(C)C)CN1CCN(c2ccccn2)CC1
InChIKey: QJKTWDWXLNNHMK-RWEWTDSWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.98, ALogP 3.95, HBA 6, HBD 0, PSA 50.19, QED 0.45
Compound (SMILES): CN(CCOc1ccc(Cl)cc1Cl)C(=O)c1c(-c2ccc(CC(=O)O)cc2Cl)noc1-c1ccccc1
InChIKey: GVJDOEINHXGYKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by transactivation assay
Measurement: EC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 559.83, ALogP 6.75, HBA 5, HBD 1, PSA 92.87, QED 0.24
Compound (SMILES): Cc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1
InChIKey: ZRNUCMGCOSFBLJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 342.35, ALogP 3.89, HBA 3, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc(C(F)(F)F)c1)cc1[nH]c3ccc(O)cc3c21
InChIKey: XUWUHYWEWARUEH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.32, ALogP 4.6, HBA 3, HBD 3, PSA 82.19, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccc(Cl)cc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: RJGGOSCJTPQJNS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccs1)cc1[nH]c3ccc(O)cc3c21
InChIKey: NVKJFZMZYDGRSH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 334.36, ALogP 3.64, HBA 4, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccsc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: IIPGMZMOBHBGDA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 334.36, ALogP 3.64, HBA 4, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cc(F)cc(F)c1
InChIKey: DWXTXKLKQKWXGL-NKFKGCMQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 2.92, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1C)c1ccc(Cl)cc1
InChIKey: MLMRVUPVIXISEB-NMWGTECJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.9, ALogP 3.69, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CO/N=C(/CN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: FHPKNBFLJRFJBV-FXBPSFAMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.39, HBA 5, HBD 0, PSA 40.96, QED 0.62
Compound (SMILES): CCCCS(=O)(=O)N1CCC[C@@H]1C(=O)NC(C=O)Cc1ccccc1
InChIKey: QMXJGKCMTOHGDZ-ZYMOGRSISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 366.48, ALogP 1.51, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): O/N=C(\CN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: VXVYHQMBVYMUCI-CAPFRKAQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.22, HBA 5, HBD 1, PSA 51.96, QED 0.53
Compound (SMILES): CO/N=C(\c1ccc(Cl)cc1)C(CN1CCN(c2ccccn2)CC1)OC
InChIKey: QCUYOTOCPIEGQR-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.9, ALogP 2.92, HBA 6, HBD 0, PSA 50.19, QED 0.54
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KLZXCTGYJSIODJ-WHCXFUJUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 420.92, ALogP 2.42, HBA 4, HBD 1, PSA 83.55, QED 0.7
Compound (SMILES): CO/N=C(/c1cccnc1)C(O)CN1CCN(c2ccccn2)CC1
InChIKey: KXKSRDIYSMBYRH-UZYVYHOESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.42, ALogP 1.01, HBA 7, HBD 1, PSA 74.08, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)cc1
InChIKey: ZVCMWRZQJKHAIK-SSYAZFEXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 547.68, ALogP 2.8, HBA 5, HBD 2, PSA 112.65, QED 0.36
Compound (SMILES): O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2COCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: HLABUWNFXQNRKZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by transactivation assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 532.81, ALogP 7.19, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)CCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: VINJHESJAFNNRA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 544.82, ALogP 7.64, HBA 5, HBD 1, PSA 89.63, QED 0.16
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc(CO)c1)cc1[nH]c3ccc(O)cc3c21
InChIKey: VTNOBHJWCUGWTA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 358.35, ALogP 3.07, HBA 4, HBD 4, PSA 102.42, QED 0.41
Compound (SMILES): NCc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1
InChIKey: DAXOGPJPUPPMHH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 357.37, ALogP 3.04, HBA 4, HBD 4, PSA 108.21, QED 0.41
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3F)cn12
InChIKey: XTZMVZVCDOJUJH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 4.63, HBA 5, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccc[nH]1)cc1[nH]c3ccc(O)cc3c21
InChIKey: VWWNVDZDSRYWAU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 317.3, ALogP 2.91, HBA 3, HBD 4, PSA 97.98, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cc[nH]c1)cc1[nH]c3ccc(O)cc3c21
InChIKey: NKWWLPILUYNRBB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 317.3, ALogP 2.91, HBA 3, HBD 4, PSA 97.98, QED 0.41
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cc(C)cc(C)c1
InChIKey: UDNPRGGEWJCFBY-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.26, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cc(C)cc(C)c1
InChIKey: UDNPRGGEWJCFBY-ATJXCDBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.26, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(\CN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: FHPKNBFLJRFJBV-HEHNFIMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.39, HBA 5, HBD 0, PSA 40.96, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)N1CCC[C@@H]1C(=O)NC(C=O)Cc1ccccc1
InChIKey: VMYAFUQSYZCIBA-OEMAIJDKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 352.46, ALogP 1.12, HBA 4, HBD 1, PSA 83.55, QED 0.75