lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: WGZJNOARAAPYBY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.46, ALogP 5.24, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCN(CC)C(=O)N1c2ccccc2Sc2ccccc21
InChIKey: VZWXJPGNJLOWRM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 298.41, ALogP 4.75, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCOP(=O)(OCC)C(F)(F)CCCCCc1c[nH]c2c(=O)[nH]c(N)nc12
InChIKey: GYXAXLLQFNASIO-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte PNP assessed as inhibition of 7-methylguanosine phosphorolysis after 50 mins by spectrophotometry in presence of 1 mM inorganic phosphate
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 406.37, ALogP 3.8, HBA 6, HBD 3, PSA 123.09, QED 0.39
Compound (SMILES): CCOP(=O)(OCC)C(F)(F)CCCCCCc1c[nH]c2c(=O)[nH]c(N)nc12
InChIKey: YQNJUMKKHIZTJF-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte PNP assessed as inhibition of 7-methylguanosine phosphorolysis after 50 mins by spectrophotometry in presence of 1 mM inorganic phosphate
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.4, ALogP 4.19, HBA 6, HBD 3, PSA 123.09, QED 0.35
Compound (SMILES): COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCc1ccccc1
InChIKey: ZMPONXGAPWHWCS-MHWRWJLKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.39, ALogP 3.6, HBA 5, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: UEHTWMMZNLKDPS-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of full length human SGLT2 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 1.5 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 394.85, ALogP 1.45, HBA 6, HBD 4, PSA 99.38, QED 0.61
Compound (SMILES): COc1cc(-c2nc(NC(C)=O)sc2-c2ccncc2)cc(OC)c1OC
InChIKey: VDJVLRLNAOFIPW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine receptor A2B expressed in CHO cell membranes incubated for 75 mins by radioligand competition assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 385.45, ALogP 3.86, HBA 7, HBD 1, PSA 82.57, QED 0.69
Compound (SMILES): OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1
InChIKey: RBZNJGHIKXAKQE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2B receptor
Measurement: Ki = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.39, ALogP 3.34, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c12
InChIKey: WWELUXQZNVVTBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.01901 nM (pChEMBL 10.720000267028809)
Descriptors: MW 426.49, ALogP 4.22, HBA 4, HBD 2, PSA 80.42, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)/C(=C3\SC(=S)NC3=O)c3ccccc32)cc1
InChIKey: QNMKHHLSUSDJFU-PFONDFGASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.51, ALogP 2.59, HBA 6, HBD 1, PSA 83.55, QED 0.6
Compound (SMILES): CNc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIKey: WZXFOAZZXYPSMA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 294.38, ALogP 4.08, HBA 4, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CNc1nc(-c2ccccc2)c(C(=O)c2ccc(OC)cc2)s1
InChIKey: BGYXBDWCLAKHEF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.41, ALogP 4.09, HBA 5, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): CNc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1
InChIKey: OFCNQBFNYGMDQT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.82, ALogP 4.74, HBA 4, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIKey: VMTZCTQCFMWSEO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 352.42, ALogP 4.61, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccc(OC)cc2)s1
InChIKey: JIYLUSOKVKCFJF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.44, ALogP 4.62, HBA 6, HBD 1, PSA 77.52, QED 0.63
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1
InChIKey: QLDONWGCRXGAIQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 386.86, ALogP 5.26, HBA 5, HBD 1, PSA 68.29, QED 0.61
Compound (SMILES): O=C(c1ccccc1)c1sc(Nc2ccccc2)nc1-c1ccccc1
InChIKey: LQFHHNJNCSFAOJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.45, ALogP 5.78, HBA 4, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): COc1cc([C@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@@H]2CO)ccc1O
InChIKey: BMLIIPOXVWESJG-KEDVUCMTSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Mixed type inhibition of monophenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-Tyrosine substrate by UV-Vis spectrophotometry based Dixon plot analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 482.44, ALogP 2.4, HBA 10, HBD 6, PSA 166.14, QED 0.33
Compound (SMILES): CC(=O)NN1C(=O)/C(=C/c2ccc(Br)o2)SC1=S
InChIKey: TXLJNTGPMJQXJR-DAXSKMNVSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 347.22, ALogP 2.29, HBA 5, HBD 1, PSA 62.55, QED 0.66
Compound (SMILES): Cc1ccsc1/C=C1\SC(=S)N(CC2CCCO2)C1=O
InChIKey: PJPVQHJGBFTRDK-GHXNOFRVSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.48, ALogP 3.44, HBA 5, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccccc3)nc2-c2ccccc2)cc1
InChIKey: IRJBYMFVFODZTL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.48, ALogP 5.79, HBA 5, HBD 1, PSA 51.22, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)c2sc(Nc3ccccc3)nc2-c2ccccc2)cc1
InChIKey: FJMIUNJCELHTHX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.48, ALogP 6.09, HBA 4, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2sc(Nc3ccccc3)nc2-c2ccccc2)cc1
InChIKey: IILYBKYBRATCRC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 5.19, HBA 6, HBD 1, PSA 76.13, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccccc1
InChIKey: PCQHQQZQXRSVDE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki = 9.51 nM (pChEMBL 8.020000457763672)
Descriptors: MW 384.46, ALogP 5.29, HBA 4, HBD 1, PSA 59.06, QED 0.48
Compound (SMILES): COc1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: HXUJIGVGVYJAGZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki = 7.15 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.49, ALogP 5.3, HBA 5, HBD 1, PSA 68.29, QED 0.43
Compound (SMILES): COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-WAABAYLZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in pooled human liver microsomes assessed as reduction in enzyme-mediated (S)-warfarin 7-hydroxylation by HPLC/MS-MS method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O
InChIKey: FDQAOULAVFHKBX-HKTJVKLFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase assessed as inhibition constant for free enzyme-inhibitor complex by measuring reduction in dopachrome formation using L-Tyrosine substrate by UV-Vis spectrophotometry
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChIKey: LEVWYRKDKASIDU-IMJSIDKUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.31, ALogP -0.81, HBA 6, HBD 4, PSA 126.64, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1
InChIKey: IYNSTUJMKUTNSD-XBXARRHUSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 292.29, ALogP 4.02, HBA 4, HBD 1, PSA 76.26, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: IYUQNBTYGGJEAT-OKYOBFRVSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A2780 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 618.65, ALogP -2.71, HBA 8, HBD 10, PSA 282, QED 0.07
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N\OCCNC(=O)CCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WUEFOEAIDROUBP-VCZJQYJRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A2780 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1035.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](c2ccc(CNC(=O)CCC(=O)O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: YPBCOKBVZUVWMI-MVPDCNEZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A2780 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 737.77, ALogP -2.11, HBA 9, HBD 11, PSA 311.1, QED 0.06
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCNC(=O)COCCOCCOCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1
InChIKey: VGFHUCRCHTYYLJ-JDVSJNKNSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A2780 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1272.34
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1
InChIKey: ZLEZHGHFWIHCGU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 560.03, ALogP 3.93, HBA 7, HBD 2, PSA 109.38, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: BSGWCSGMXAVYRT-YUMQZZPRSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-terminally tagged human recombinant GCP2 (44 to 750 residues) extracellular domain expressed in Drosophila melanogaster S2 cells preincubated for 20 mins followed by [3H]-NAAG addition and measured after 20 mins by liquid scintillation counting assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 304.3, ALogP 0.1, HBA 4, HBD 5, PSA 153.03, QED 0.4
Compound (SMILES): Clc1ccccc1O[C@H]1CCc2ccc(N3CCNCC3)nc21
InChIKey: HUUPVTVQRVHGPI-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity against human 5HT2B receptor by FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 329.83, ALogP 3.21, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Fc1ccc(F)c(CO[C@H]2CCc3ccc(N4CCNCC4)nc32)c1
InChIKey: PUSWEWCVDWRQPZ-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity against human 5HT2A receptor by FLIPR assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 345.39, ALogP 2.97, HBA 4, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): Clc1ccccc1O[C@@H]1CCc2ccc(N3CCNCC3)nc21
InChIKey: HUUPVTVQRVHGPI-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity against human 5HT2B receptor by FLIPR assay
Measurement: EC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 329.83, ALogP 3.21, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): C[C@@H]1CNCCN1c1ccc2c(n1)[C@@H](OCc1cc(F)ccc1F)CC2
InChIKey: YNTPOJIODZIOEU-ACJLOTCBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity against human 5HT2A receptor by FLIPR assay
Measurement: EC50 = 1428 nM (pChEMBL 5.840000152587891)
Descriptors: MW 359.42, ALogP 3.36, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): Clc1ccccc1O[C@@H]1CCCc2ccc(N3CCNCC3)nc21
InChIKey: HNSZXWWGMZAANA-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity against human 5HT2B receptor by FLIPR assay
Measurement: EC50 = 998 nM (pChEMBL 6)
Descriptors: MW 343.86, ALogP 3.6, HBA 4, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: FTJHEEIVOBBMMC-SFHVURJKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 366.42, ALogP 2.31, HBA 5, HBD 1, PSA 85.67, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: GZBOGFDHJAMENH-HNNXBMFYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 332.4, ALogP 2.11, HBA 5, HBD 1, PSA 85.67, QED 0.47
Compound (SMILES): Clc1ccccc1O[C@H]1CCCc2ccc(N3CCNCC3)nc21
InChIKey: HNSZXWWGMZAANA-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity against human 5HT2B receptor by FLIPR assay
Measurement: EC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.86, ALogP 3.6, HBA 4, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): Clc1ccccc1OC1CCc2ccc(N3CCNCC3)nc21
InChIKey: HUUPVTVQRVHGPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity against human 5HT2B receptor by FLIPR assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 329.83, ALogP 3.21, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Cc1ccc(F)cc1CO[C@H]1CCc2ccc(N3CCNC[C@H]3C)nc21
InChIKey: ZAZVLBZIEZHJFV-BEFAXECRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity against human 5HT2B receptor by FLIPR assay
Measurement: EC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 355.46, ALogP 3.53, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccccc1C(=O)O
InChIKey: FRVLYMWGVLAWLJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 471.53, ALogP 6.21, HBA 5, HBD 2, PSA 92.7, QED 0.31
Compound (SMILES): CCc1oc2cc(S(=O)(=O)Nc3nccs3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: KTISQHZPQUEIPS-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase 2A activator (SINGLE PROTEIN), Homo sapiens
UniProt: Q15257
Assay: Inhibition of PTPalpha expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 586.28, ALogP 5.71, HBA 7, HBD 2, PSA 109.5, QED 0.28
Compound (SMILES): Clc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: MHJWMIITIMUUKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-OH-8-DPAT from 5HT1A receptor in Wistar rat hippocampal membrane after 15 mins by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 352.87, ALogP 3.85, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
InChIKey: YLQMVIRZBOJBCV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 482.54, ALogP 5.78, HBA 5, HBD 4, PSA 116.83, QED 0.25
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)[C@@H]1O[C@H]1CN1CCCCC1
InChIKey: KGIFCCDXPXCPKK-LEWJYISDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 482.38, ALogP 4.33, HBA 6, HBD 2, PSA 82.68, QED 0.51
Compound (SMILES): O=C(COc1c(F)c(F)c(F)c(F)c1F)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MIODRZONQPVCRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells incubated for 1 hr followed by compound washout measured at 1 hr by Western blot analysis
Measurement: IC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 539.26, ALogP 5.85, HBA 5, HBD 2, PSA 76.14, QED 0.18
Compound (SMILES): COc1cccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)c1OC
InChIKey: JQTVGMOPYOBVAL-ALFKQNEGSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16611
Assay: Binding affinity to Mcl-1/Bak (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506.61, ALogP 4.66, HBA 7, HBD 1, PSA 88.96, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)cc1OC
InChIKey: WFBYCFBFDTYHFO-YTLMXASBSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16611
Assay: Binding affinity to Mcl-1/Bak (unknown origin) assessed as dissociation constant by ITC method
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 506.61, ALogP 4.66, HBA 7, HBD 1, PSA 88.96, QED 0.35
Compound (SMILES): COC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: RMFDASBXQBLDIL-OUJBWJOFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 272.17, ALogP 2.73, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2[C@@H]3COCC2CC2)cc1Cl
InChIKey: ORUPHFRKUPILCN-HEHGZKQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.24, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2[C@H]3COCC2CC2)cc1Cl
InChIKey: ORUPHFRKUPILCN-IOASZLSFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.24, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1
InChIKey: YGKUEOZJFIXDGI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 281.42, ALogP 2.68, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): COc1cccc(C(=O)C(C)NC(C)(C)C)c1
InChIKey: DGQVZUDAKWRJPY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 235.33, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: DDDMGCMKOCLAAT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 250.3, ALogP 2.55, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): CCCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: GXWUVPPXUBCALT-SLEUVZQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: IBZJKEOJOGAMGJ-COPLHBTASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by fluorescence assay
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(F)c1
InChIKey: CFVHNYYHCCJXDK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 235.3, ALogP 2.93, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Br)c1
InChIKey: ZZWUEOYQVWAKCJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 296.21, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)C(C)NC2CCCC2)c1
InChIKey: VLLKJTHFWNJPCE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 231.34, ALogP 3.1, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1O
InChIKey: SRLAWDYDLHMAMZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 using GSK3 as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.36, ALogP 3.1, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): FC(F)(F)COC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: VTIJRYTVJGTTAJ-OUJBWJOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 340.17, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CC(C)OC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: JNLXUEPMJIMNHM-SLEUVZQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COc1cccc(C(=O)C(C)NC2CCCC2)c1
InChIKey: ZMRXSORFBXMBCB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 247.34, ALogP 2.8, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: AMOKJMKEFDPTPN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 262.31, ALogP 2.7, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): CC(C(=O)c1cccc(F)c1)N1CCCCC1
InChIKey: UDGISDAHRCDXMV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 235.3, ALogP 2.88, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(C(=O)c1cccc(Br)c1)N1CCCCC1
InChIKey: DNVMLFGJFSQQDE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 296.21, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Nc1nc(-c2ccccc2)cn1/N=C/c1ccccc1
InChIKey: WWRNHYJLVIXUEJ-WOJGMQOQSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 262.32, ALogP 3.01, HBA 4, HBD 1, PSA 56.2, QED 0.74
Compound (SMILES): CC(C)OC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIKey: JNLXUEPMJIMNHM-JMSVASOKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2[C@@H]3COC2CCCC2)cc1Cl
InChIKey: ONSLZFSSJGOMSK-GRDNDAEWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 326.27, ALogP 4.04, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(CC2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1
InChIKey: SNNUMARRAFQOGY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human microsomal preparation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.51, ALogP 3.8, HBA 4, HBD 2, PSA 70.83, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VMEDIUSDIYRUSA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 231.34, ALogP 3.05, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VIWKHXNVEIOPSC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 247.34, ALogP 2.75, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIKey: LTLFRBMKBHQUTH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 262.31, ALogP 2.65, HBA 4, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): CSC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: UJQCJTWDIZLQBH-OUJBWJOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 288.24, ALogP 3.44, HBA 2, HBD 1, PSA 12.03, QED 0.91
Compound (SMILES): COC[C@H]1[C@@H]2CNC[C@@]21c1ccc2ccccc2c1
InChIKey: VNJFIBFHISUZRV-YESZJQIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 253.34, ALogP 2.57, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COC[C@@H]1[C@H]2CNC[C@]21c1ccc2ccccc2c1
InChIKey: VNJFIBFHISUZRV-ZACQAIPSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 253.34, ALogP 2.57, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: XQPFDQVEBGYLHB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human microsomal preparation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.87, ALogP 2.23, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): Cn1c(-c2ccccc2)c(-c2cn(CCC(=O)Nc3ccc(-c4ccccc4)cc3)nn2)c2cc(C(=O)O)c(O)cc21
InChIKey: RATFAFAWIWHLMR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of Lyp expressed in Escherichia coli assessed as inhibition of p-nitrophenyl phosphate hydrolysis at pH 7 by spectrophotometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 557.61, ALogP 6.2, HBA 7, HBD 3, PSA 122.27, QED 0.2
Compound (SMILES): Cc1csc(C[C@H]2[C@@H]3CNC[C@@]32c2ccc(Cl)c(Cl)c2)n1
InChIKey: PYIBCEOJEPANCH-MKBNYLNASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 339.29, ALogP 4.09, HBA 3, HBD 1, PSA 24.92, QED 0.91
Compound (SMILES): Clc1ccc([C@@]2(COCC3CC3)[C@@H]3CNC[C@@H]32)cc1Cl
InChIKey: MYVJXQAAFVJXRY-VIKVFOODSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.24, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Clc1ccc([C@@]2(COC3CCC3)[C@@H]3CNC[C@@H]32)cc1Cl
InChIKey: IDZYJTXHWNKKBY-VIKVFOODSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.24, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@H](NC(=O)c1cscc1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: CKYFFWHUNIOYDH-ZDUSSCGKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 7282 nM (pChEMBL 5.138000011444092)
Descriptors: MW 399.9, ALogP 5.18, HBA 3, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): C[C@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: YQUNVWHOTJLOLI-NSHDSACASA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 456 nM (pChEMBL 6.341000080108643)
Descriptors: MW 468.79, ALogP 6.49, HBA 3, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): N[C@@H]1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIKey: OPTAOWZLDMSBKX-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor
Measurement: Ki = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 392.48, ALogP 3.09, HBA 5, HBD 2, PSA 92.08, QED 0.56
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(F)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MRYMOKKNOJHNGA-UHFFFAOYSA-M
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49961
Assay: Inhibition of human NTPdase1 by capillary electrophoresis method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.41, ALogP 2.87, HBA 7, HBD 4, PSA 163.86, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
InChIKey: GLDPXWNDIUPOHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 467.53, ALogP 5.38, HBA 5, HBD 3, PSA 104.8, QED 0.32
Compound (SMILES): CC(C)OC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: PGQNLABOVUNFPI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 501.6, ALogP 6.11, HBA 5, HBD 2, PSA 92.7, QED 0.3
Compound (SMILES): CCOc1ccc(C(Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: RDJCCPWITAIICC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 405.89, ALogP 5.59, HBA 5, HBD 2, PSA 67.27, QED 0.44
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding constant for MET kinase domain
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1cccc(Cl)c1
InChIKey: YZTUSPHKCBTOSQ-ZDUSSCGKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 2226 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 427.95, ALogP 5.8, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1cccc(C(F)(F)F)c1
InChIKey: DLMXCAVYRXOLRT-ZDUSSCGKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 3461 nM (pChEMBL 5.460999965667725)
Descriptors: MW 461.51, ALogP 6.16, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1ccc(Cl)cc1
InChIKey: FADNAZBPTQVMPQ-ZDUSSCGKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 2117 nM (pChEMBL 5.673999786376953)
Descriptors: MW 427.95, ALogP 5.8, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: DOTIWNYTQPDMBR-ZDUSSCGKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 5474 nM (pChEMBL 5.26200008392334)
Descriptors: MW 461.51, ALogP 6.16, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): CC(C)OC(=O)c1c(-c2ccc(-c3ccc(Cl)cc3)cc2)csc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: OATVBPXSEYWMNJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 536.05, ALogP 6.76, HBA 5, HBD 2, PSA 92.7, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in the presence of 20uM ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1cccc(C(F)(F)F)c1
InChIKey: FFFKIGGQAODEPS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 4992 nM (pChEMBL 5.302000045776367)
Descriptors: MW 473.52, ALogP 6.09, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: QJZQFVRFJCGDKF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 473.52, ALogP 6.09, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cc1sc(C)c(C(=O)NC2(c3ccc(-c4nn[nH]n4)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: FMLJGBDOSCBJBZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.55, ALogP 5.57, HBA 5, HBD 2, PSA 83.56, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: YQUNVWHOTJLOLI-LLVKDONJSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 468.79, ALogP 6.49, HBA 3, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc3cc4ccccc4cc3c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: YFKPIPRCPCDQAK-UHFFFAOYSA-M
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49961
Assay: Inhibition of human NTPdase1 by capillary electrophoresis method
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 494.53, ALogP 5.34, HBA 6, HBD 3, PSA 126.56, QED 0.17
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccc(F)c(Cl)c3)cc2)csc1NC(=O)c1ccccc1C(=O)O
InChIKey: CPAIZRZTFRDJHV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.97, ALogP 7, HBA 5, HBD 2, PSA 92.7, QED 0.25
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cl)sc(Cl)c2Cc2cccc(Cl)c2)cc1
InChIKey: BGASCMMYJZPCSS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 628 nM (pChEMBL 6.202000141143799)
Descriptors: MW 454.76, ALogP 5.93, HBA 3, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: MWBNCZHVEXULBD-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE from human EP4 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 6.59 nM (pChEMBL 8.180000305175781)
Descriptors: MW 413.83, ALogP 5.46, HBA 3, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): O=C(Nc1cc(Oc2cccc3[nH]c(=O)[nH]c23)c(F)c(F)c1F)c1cccc(OC(F)(F)F)c1
InChIKey: VVYFYJMXONNWBA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 483.32, ALogP 5.22, HBA 4, HBD 3, PSA 96.21, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: DOTUNKPRWZJBPQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortical membrane in absence of 100 uM GTP
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 398.49, ALogP 5.6, HBA 4, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CCCOCCn1c(=O)c(N2CCN(CCO)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: MNLNAGRCHNMKKJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of PDE7B
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 468.56, ALogP 1.4, HBA 10, HBD 1, PSA 105.84, QED 0.44
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccco1
InChIKey: IKMNLKQUUGRBCM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortical membrane in absence of 100 uM GTP
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 374.42, ALogP 4.89, HBA 5, HBD 1, PSA 72.2, QED 0.51