lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1
InChIKey: OMPQJMDGDAAXPE-NPMWZIQKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 234.14, ALogP 1.23, HBA 6, HBD 0, PSA 71.06, QED 0.5
Compound (SMILES): O=C(NCCc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: WGZJNOARAAPYBY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
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: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.41, ALogP 4.75, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCc1ccccc1
InChIKey: ZMPONXGAPWHWCS-MHWRWJLKSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.39, ALogP 3.6, HBA 5, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1
InChIKey: RBZNJGHIKXAKQE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.39, ALogP 3.34, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)/C(=C3\SC(=S)NC3=O)c3ccccc32)cc1
InChIKey: QNMKHHLSUSDJFU-PFONDFGASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 416.51, ALogP 2.59, HBA 6, HBD 1, PSA 83.55, QED 0.6
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIKey: VMTZCTQCFMWSEO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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(Cl)cc2)s1
InChIKey: QLDONWGCRXGAIQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.86, ALogP 5.26, HBA 5, HBD 1, PSA 68.29, QED 0.61
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: Inhibition of monophenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-Tyrosine substrate by UV-Vis spectrophotometry
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 482.44, ALogP 2.4, HBA 10, HBD 6, PSA 166.14, QED 0.33
Compound (SMILES): Cc1ccsc1/C=C1\SC(=S)N(CC2CCCO2)C1=O
InChIKey: PJPVQHJGBFTRDK-GHXNOFRVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.48, ALogP 3.44, HBA 5, HBD 0, PSA 29.54, QED 0.63
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: 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 = 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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based 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: 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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.29, ALogP 4.02, HBA 4, HBD 1, PSA 76.26, QED 0.58
Compound (SMILES): Fc1ccc(F)c(CO[C@H]2CCc3ccc(N4CCNCC4)nc32)c1
InChIKey: PUSWEWCVDWRQPZ-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 345.39, ALogP 2.97, 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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.42, ALogP 2.31, HBA 5, HBD 1, PSA 85.67, QED 0.46
Compound (SMILES): Cc1ccc(F)cc1CO[C@H]1CCc2ccc(N3CCNC[C@H]3C)nc21
InChIKey: ZAZVLBZIEZHJFV-BEFAXECRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
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): CCc1oc2cc(S(=O)(=O)Nc3nccs3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: KTISQHZPQUEIPS-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 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: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 from human D4 dopamine receptor after 120 mins by liquid scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
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: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
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 dissociation constant by ITC method
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat cortex SERT by filtration binding assay
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
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 = 0.955 nM (pChEMBL 9.020000457763672)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2R receptor (unknown origin)
Measurement: Ki = 10000 nM (pChEMBL 5)
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 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 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 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 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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
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 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(F)c1
InChIKey: CFVHNYYHCCJXDK-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 2.93, 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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora B using tetra(LRRWSLG) as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 = 1.259 nM (pChEMBL 8.899999618530273)
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 = 0.1995 nM (pChEMBL 9.699999809265137)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
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 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 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: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha4beta4 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 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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 296.21, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CC(C)OC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIKey: JNLXUEPMJIMNHM-JMSVASOKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
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 = 0.5012 nM (pChEMBL 9.300000190734863)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human microsomal preparation
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 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 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 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 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/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha4beta4 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 = 0.7943 nM (pChEMBL 9.100000381469727)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human microsomal preparation
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibition of FAP1 expressed in Escherichia coli assessed as inhibition of p-nitrophenyl phosphate hydrolysis at pH 7 by spectrophotometry
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
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 = 0.1995 nM (pChEMBL 9.699999809265137)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human DP2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human DP2 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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 4730 nM (pChEMBL 5.329999923706055)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75355
Assay: Inhibition of human NTPdase3 by capillary electrophoresis method
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 467.53, ALogP 5.38, HBA 5, HBD 3, PSA 104.8, QED 0.32
Compound (SMILES): CCOc1ccc(C(Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: RDJCCPWITAIICC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
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(M1250T) kinase domain
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human DP2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human DP2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human DP2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human DP2 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): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora C in the presence of 5uM ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human DP2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human DP2 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human DP2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human DP2 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75355
Assay: Inhibition of human NTPdase3 by capillary electrophoresis method
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 494.53, ALogP 5.34, HBA 6, HBD 3, PSA 126.56, QED 0.17
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cl)sc(Cl)c2Cc2cccc(Cl)c2)cc1
InChIKey: BGASCMMYJZPCSS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human DP2 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 EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 presence of 100 uM GTP
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
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 presence of 100 uM GTP
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 374.42, ALogP 4.89, HBA 5, HBD 1, PSA 72.2, QED 0.51
Compound (SMILES): CO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1
InChIKey: OMPQJMDGDAAXPE-NPMWZIQKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Musca domestica
UniProt: Q7YWJ9
Assay: Inhibition of housefly CSMA AChE
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 234.14, ALogP 1.23, HBA 6, HBD 0, PSA 71.06, QED 0.5
Compound (SMILES): O=C(NCCc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: WGZJNOARAAPYBY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.46, ALogP 5.24, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCc1ccccc1
InChIKey: ZMPONXGAPWHWCS-MHWRWJLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.39, ALogP 3.6, HBA 5, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1
InChIKey: RBZNJGHIKXAKQE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 308.39, ALogP 3.34, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIKey: VMTZCTQCFMWSEO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
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(Cl)cc2)s1
InChIKey: QLDONWGCRXGAIQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.86, ALogP 5.26, HBA 5, HBD 1, PSA 68.29, QED 0.61
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: 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 = 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: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.48, ALogP 3.44, HBA 5, HBD 0, PSA 29.54, QED 0.63
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 reduction in dopachrome formation using L-Tyrosine substrate by UV-Vis spectrophotometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
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 counterscreen. (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): Cc1ccc(F)cc1CO[C@H]1CCc2ccc(N3CCNC[C@H]3C)nc21
InChIKey: ZAZVLBZIEZHJFV-BEFAXECRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by GTPgammaS binding
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 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): Clc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: MHJWMIITIMUUKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-YM-09151-2 from D2 dopamine receptor in Wistar rat brain striatal membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
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: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): COC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: RMFDASBXQBLDIL-OUJBWJOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in LLCPK cells by liquid scintillation counting
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
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-IOASZLSFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 312.24, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COc1cccc(C(=O)C(C)NC(C)(C)C)c1
InChIKey: DGQVZUDAKWRJPY-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 235.33, 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 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 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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha E545K mutant
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: IBZJKEOJOGAMGJ-COPLHBTASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 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: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha4beta4 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 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 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 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 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 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: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK using poly(Glu,Tyr)4 as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 348.36, ALogP 3.1, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): COc1cccc(C(=O)C(C)NC2CCCC2)c1
InChIKey: ZMRXSORFBXMBCB-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 = 8200 nM (pChEMBL 5.090000152587891)
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: 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 2.7, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): CC(C(=O)c1cccc(F)c1)N1CCCCC1
InChIKey: UDGISDAHRCDXMV-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
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 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 296.21, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CC(C)OC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIKey: JNLXUEPMJIMNHM-JMSVASOKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92