lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cccc(CC(c2ccccc2)N2CCNCC2)c1
InChIKey: VPNYIGJUQBPBMU-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 = 9.5 nM (pChEMBL 8.020000457763672)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 334.38, ALogP 3.89, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): CCc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: USQDYFAONFKQLW-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 294.44, ALogP 3.44, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): CCCC1CNC(=O)C12CCN(C1(c3ccccc3)CCCCC1)CC2
InChIKey: XNZWDRHJBZFXLY-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 = 62 nM (pChEMBL 7.210000038146973)
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: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at GlyT2
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.56, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): c1ccc(CC(c2ccccc2)N2CCNCC2)cc1
InChIKey: NIBIYLDNVMUKNB-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 266.39, ALogP 2.88, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): COc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: PFTJCYRHNKTTTO-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 = 18 nM (pChEMBL 7.75)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 324.47, ALogP 3.66, HBA 3, HBD 1, PSA 24.5, QED 0.84
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain
Measurement: Ki = 1152 nM (pChEMBL 5.940000057220459)
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: 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 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 D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 380.83, ALogP 4.78, 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 = 1128 nM (pChEMBL 5.949999809265137)
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-HJOGWXRNSA-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 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 388.56, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.83
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 > 30000 nM (pChEMBL 4.5229997634887695)
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: 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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.54, ALogP 4.27, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): COc1cccc(CC(c2ccccc2)N2CCNCC2)c1
InChIKey: CTAHXNUPBZTDFO-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 296.41, ALogP 2.88, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): FC(F)(F)COc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: APJFYUJBFNMVNI-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 364.41, ALogP 3.82, HBA 3, HBD 1, PSA 24.5, QED 0.84
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 = 17690 nM (pChEMBL 4.75)
Descriptors: MW 436.57, ALogP 4.26, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: FKFACVZGGDYEHZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
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-VXNXHJTFSA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 388.56, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: IAUZTOZLTFSMIE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 302.31, ALogP 2.56, HBA 5, HBD 0, PSA 73.58, QED 0.55
Compound (SMILES): Clc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: SDLVJPBOBLQFEW-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 300.83, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Clc1ccc(CC(c2ccccc2)N2CCNCC2)c(Cl)c1
InChIKey: FABMPYBEKUUBIW-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 = 11 nM (pChEMBL 7.960000038146973)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 335.28, ALogP 4.18, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Nc1ncnc2snc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: CBCKPZZVJQHROG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
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 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 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 409.46, ALogP 1.47, HBA 7, HBD 1, PSA 102.37, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 301.82, ALogP 2.92, HBA 3, HBD 1, PSA 28.16, QED 0.94
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain
Measurement: Ki = 1598 nM (pChEMBL 5.800000190734863)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain
Measurement: Ki = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 421.47, ALogP 1.05, HBA 7, HBD 0, PSA 101.96, QED 0.18
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 kinesin ATPase activity by enzyme-linked inorganic phosphate detection assay without preincubation
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck in presence of 10 mM ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
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: 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 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: 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 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: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human GlyT2 by radiometric assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
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: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human GlyT2 by radiometric assay
Measurement: EC50 = 72000 nM (pChEMBL 4.139999866485596)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 311.43, ALogP 2.67, HBA 4, HBD 1, PSA 37.39, QED 0.89
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled DPDPE-Cl from delta 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
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: 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 402.58, ALogP 5.15, HBA 2, HBD 1, PSA 32.34, QED 0.77
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain
Measurement: Ki = 18 nM (pChEMBL 7.75)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 1064 nM (pChEMBL 5.96999979019165)
Descriptors: MW 424.54, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.75
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 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 436.57, ALogP 4.26, HBA 3, HBD 2, PSA 52.57, QED 0.76
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 1296 nM (pChEMBL 5.889999866485596)
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: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at GlyT2
Measurement: EC50 = 39950 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.54, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): COc1ccc(C2=NC(c3ccccc3)CO2)cc1
InChIKey: CKDXMDQLLTWLHF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 2882 nM (pChEMBL 5.539999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 4807 nM (pChEMBL 5.320000171661377)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
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 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 294.44, ALogP 3.14, HBA 2, HBD 1, PSA 15.27, QED 0.88
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
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: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at GlyT2
Measurement: EC50 = 16680 nM (pChEMBL 4.78000020980835)
Descriptors: MW 424.54, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.75
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 7458 nM (pChEMBL 5.130000114440918)
Descriptors: MW 540.74, ALogP 5.45, HBA 5, HBD 1, PSA 58.71, QED 0.31
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
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: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 526.71, ALogP 5.43, HBA 5, HBD 2, PSA 67.5, QED 0.31
Compound (SMILES): C=CCN1CCC23c4c5ccc(O)c4O[C@@H]2/C(=N/NC(=O)c2ccccc2)CCC3(O)C1C5
InChIKey: AKXCFAYOTIEFOH-SOJWNWKASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 445.52, ALogP 2.52, HBA 6, HBD 3, PSA 94.39, QED 0.5
Compound (SMILES): Cn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: MHWRNXHKFDXQQP-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 342.35, ALogP 3.59, HBA 4, HBD 2, PSA 71.33, QED 0.52
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: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 374.87, ALogP 2.27, HBA 6, HBD 1, PSA 61.19, QED 0.62
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(COC(C)C)CN1CCN(c2ccccn2)CC1
InChIKey: QJKTWDWXLNNHMK-RWEWTDSWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 3210 nM (pChEMBL 5.489999771118164)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.83, ALogP 6.75, HBA 5, HBD 1, PSA 92.87, QED 0.24
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: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 99 nM (pChEMBL 7)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 328.39, ALogP 2.39, HBA 5, HBD 0, PSA 40.96, QED 0.62
Compound (SMILES): O/N=C(\CN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: VXVYHQMBVYMUCI-CAPFRKAQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 4290 nM (pChEMBL 5.369999885559082)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 388.9, ALogP 2.92, HBA 6, HBD 0, PSA 50.19, QED 0.54
Compound (SMILES): CO/N=C(/c1cccnc1)C(O)CN1CCN(c2ccccn2)CC1
InChIKey: KXKSRDIYSMBYRH-UZYVYHOESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 341.42, ALogP 1.01, HBA 7, HBD 1, PSA 74.08, QED 0.62
Compound (SMILES): O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2COCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: HLABUWNFXQNRKZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.82, ALogP 7.64, HBA 5, HBD 1, PSA 89.63, QED 0.16
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3F)cn12
InChIKey: XTZMVZVCDOJUJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK
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): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cc(C)cc(C)c1
InChIKey: UDNPRGGEWJCFBY-BSYVCWPDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 74.7 nM (pChEMBL 7.130000114440918)
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: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.39, ALogP 2.39, HBA 5, HBD 0, PSA 40.96, QED 0.62
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(CN1CCN(c2ccccn2)CC1)OC
InChIKey: QCUYOTOCPIEGQR-ATJXCDBQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 388.9, ALogP 2.92, HBA 6, HBD 0, PSA 50.19, QED 0.54
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccccc3)cn12
InChIKey: GGUWFBJTYKFSCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 4.17, HBA 5, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl
InChIKey: QBMRBRMWFXMMQU-PTGBLXJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.32, ALogP 3.95, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl
InChIKey: QBMRBRMWFXMMQU-NKFKGCMQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 393.32, ALogP 3.95, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): O/N=C(\CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: JTFASLDIMUTFOK-RELWKKBWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 342.42, ALogP 3, HBA 5, HBD 1, PSA 51.96, QED 0.5
Compound (SMILES): O/N=C(/CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: JTFASLDIMUTFOK-PYCFMQQDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 342.42, ALogP 3, HBA 5, HBD 1, PSA 51.96, QED 0.5
Compound (SMILES): Cc1cccc(/C(=N\O)C(O)CN2CCN(c3ccccn3)CC2)c1
InChIKey: ICPYNMWGXFFVKR-XUTLUUPISA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 340.43, ALogP 1.75, HBA 6, HBD 2, PSA 72.19, QED 0.49
Compound (SMILES): CC(C)c1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: TUIXJHJQVKMVGZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by transactivation assay
Measurement: EC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 511.79, ALogP 5.86, HBA 5, HBD 2, PSA 101.66, QED 0.35
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)c(Cl)c1
InChIKey: LTECTMXOGCEIFY-PTGBLXJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 376.86, ALogP 3.44, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(F)c(Cl)c1
InChIKey: LTECTMXOGCEIFY-NKFKGCMQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 376.86, ALogP 3.44, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC1CCP(O)(=S)O1
InChIKey: HGTUZBIEGDZLRZ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at human LPA1 receptor expressed in RH7777 cells by calcium mobilization assay
Measurement: IC50 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.57, ALogP 6.1, HBA 4, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(F)P(=O)(O)O1
InChIKey: UGBUOUYFLYVPPG-BGERDNNASA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at human LPA1 receptor expressed in RH7777 cells by calcium mobilization assay
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 436.55, ALogP 7.06, HBA 4, HBD 1, PSA 72.83, QED 0.14
Compound (SMILES): CC(C)(C)c1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: VZGPQBGNXKUSIH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.82, ALogP 6.04, HBA 5, HBD 2, PSA 101.66, QED 0.35
Compound (SMILES): O=C(O)Cc1ccc(-c2noc(C3CC3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: GSIWZVSUBWAXOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by transactivation assay
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 509.77, ALogP 5.62, HBA 5, HBD 2, PSA 101.66, QED 0.36
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SQHFBAQRSSHFTD-PTGBLXJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.32, ALogP 3.95, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(F)(F)P(=O)(O)O1
InChIKey: CPQAPUVUTZHEAA-FQEVSTJZSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at human LPA3 receptor expressed in RH7777 cells by calcium mobilization assay
Measurement: EC50 > 7030 nM (pChEMBL 5.1529998779296875)
Descriptors: MW 454.54, ALogP 7.36, HBA 4, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): Cc1cccc(/C(=N/O)C(O)CN2CCN(c3ccccn3)CC2)c1
InChIKey: ICPYNMWGXFFVKR-VZCXRCSSSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 340.43, ALogP 1.75, HBA 6, HBD 2, PSA 72.19, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: NMZIQRANVSSSFS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 256.26, ALogP 2.78, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): O=C(O)Cc1ccc(-c2noc(-c3ccco3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: GIVLJFANLOYRFJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.77, ALogP 6, HBA 6, HBD 2, PSA 114.8, QED 0.25
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(C#N)c1
InChIKey: LUUFOYDIFHDVPM-NMWGTECJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 349.44, ALogP 2.52, HBA 6, HBD 0, PSA 64.75, QED 0.59
Compound (SMILES): CO/N=C(\CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: NVASSRJOXRMBMU-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 357.89, ALogP 4.36, HBA 4, HBD 0, PSA 37.72, QED 0.57
Compound (SMILES): COC(CN1CCN(c2ccccn2)CC1)/C(=N/O)c1cccc(C)c1
InChIKey: CRPDSGPIDWBZJJ-LSDHQDQOSA-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 354.45, ALogP 2.41, HBA 6, HBD 1, PSA 61.19, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1C(=O)O
InChIKey: WLWHMIHDEXBKCR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.27, ALogP 2.57, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(C(F)(F)F)cc1
InChIKey: LGBXSTFVDYSEBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.84, ALogP 4.76, HBA 5, HBD 2, PSA 101.66, QED 0.45
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccccc1[N+](=O)[O-]
InChIKey: ITUIKSCIIWOHND-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.84, ALogP 3.65, HBA 7, HBD 2, PSA 144.8, QED 0.28
Compound (SMILES): O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: SUEZNXXKBMUSQM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.81, ALogP 6.4, HBA 5, HBD 2, PSA 101.66, QED 0.24
Compound (SMILES): CCNc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: IWELIULLJBIPIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.62, HBA 6, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): CC/C(=N\NC(N)=S)c1cccc([N+](=O)[O-])c1
InChIKey: BTQZWQBDFKXQEG-FMIVXFBMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 252.3, ALogP 1.54, HBA 4, HBD 2, PSA 93.55, QED 0.37
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: BJBRHHUYMNBENN-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: BJBRHHUYMNBENN-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(/CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: NVASSRJOXRMBMU-ATJXCDBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 357.89, ALogP 4.36, HBA 4, HBD 0, PSA 37.72, QED 0.57
Compound (SMILES): CO/N=C(\CCN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(Cl)cc1
InChIKey: UXZSXFCPMYKUSL-ZBJSNUHESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 373.88, ALogP 3.59, HBA 4, HBD 0, PSA 51.77, QED 0.34
Compound (SMILES): COC(CN1CCN(c2ccccn2)CC1)/C(=N\O)c1cccc(C)c1
InChIKey: CRPDSGPIDWBZJJ-XDOYNYLZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 354.45, ALogP 2.41, HBA 6, HBD 1, PSA 61.19, QED 0.49
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: GYIROJSAFURELI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.84, ALogP 5.78, HBA 5, HBD 2, PSA 101.66, QED 0.27
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: WAFVJSSWBCFXDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.32, ALogP 4.59, HBA 5, HBD 0, PSA 56.22, QED 0.5
Compound (SMILES): CC(C)c1nnc2ccc(-c3c[nH]nc3-c3cc(F)ccc3F)cn12
InChIKey: XQFBFBBFUGBKRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 4.19, HBA 4, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: POFLPPAPIQKZSF-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: POFLPPAPIQKZSF-PYCFMQQDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59