lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cn1
InChIKey: KAPNJGZVRYPTJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against serotonin 5-hydroxytryptamine 1A receptor using radioligand [3H]8-OH-DPAT binding assay
Measurement: Ki = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 303.41, ALogP 3.19, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: STSWKOTUOJVWJD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2A receptor(AR).
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 505.57, ALogP 2.43, HBA 8, HBD 2, PSA 135.92, QED 0.34
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
InChIKey: YRXOQXUDKDCXME-YIVRLKKSSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human SphK2 using NBD-sphingosine as substrate after 2 hrs in presence of ATP by HPLC method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.55, ALogP 4.53, HBA 3, HBD 2, PSA 43.7, QED 0.32
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cc1
InChIKey: STFIELBPKGAKNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against serotonin 5-hydroxytryptamine 1A receptor using radioligand [3H]8-OH-DPAT binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 3.8, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): C(#Cc1ccncc1)CCN1CC=C(c2ccccc2)CC1
InChIKey: VPUYNZMAEQVXFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vivo Dopamine receptor D2 mitogenesis measured as [3H]thymidine incorporation in CHO p-5 cells expressing human D2 receptors
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 288.39, ALogP 3.61, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): CCCN1CCCC(c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding towards dopamine receptor D4 expressed in CHO-K1 cells using [3H]spiperone 
Measurement: Ki > 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c4ccccc4c3C[C@H]2C1
InChIKey: YLTJLEXSNAEPFO-GAJHUEQPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Opioid receptor kappa 1 using [3H]-U-69,593 as radioligand
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 346.47, ALogP 4.25, HBA 2, HBD 2, PSA 39.26, QED 0.73
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: RTORNQDWFDEDPT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C-BHQ1)-3' as substrate measured every 1 min by fluorescence analysis
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCCN1CCC[C@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: VUEGBGWRCATKQZ-ZDUSSCGKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding towards dopamine receptor D4 expressed in CHO-K1 cells using [3H]spiperone 
Measurement: Ki > 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(F)c(F)c3)cc2oc1=O
InChIKey: OAIPPRYRUKGVPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.3, ALogP 4.27, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(Cl)c3)cc2oc1=O
InChIKey: QYAGHNCHSVGMMO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 314.77, ALogP 4.64, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): O[C@H]1[C@H](O)CNC[C@@H]1O
InChIKey: RMCNETIHECSPMZ-SCDXWVJYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosomal beta-glucocerebrosidase
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.3
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-DPYQTVNSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of lysosomal alpha-glucosidase by HPLC
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCC(=O)O
InChIKey: TUNFSRHWOTWDNC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS incorporation incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 228.38, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): [N-]=[N+]=[N-].[Na+]
InChIKey: PXIPVTKHYLBLMZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 42.02, ALogP 0.87, HBA 0, HBD 0, PSA 58.7, QED 0.22
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(F)c3)cc2oc1=O
InChIKey: XGJZBERLEOSMIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 298.31, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Nc1ccc(O)cc1
InChIKey: PLIKAWJENQZMHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 by stopped-flow CO2 hydration assay
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: OLKYAFAQLVOQDG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 280.32, ALogP 3.99, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 assessed as beta-arrestin recruitment by beta-galactosidase complementation assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCC(=O)O
InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 144.21, ALogP 2.43, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCCCCCCCCC(=O)O
InChIKey: POULHZVOKOAJMA-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human FFA4 receptor expressed in HEK293T cells assessed as induction of beta-arrestin-2 recruitment after 5 mins by BRET assay
Measurement: EC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 200.32, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards Adenosine A3 receptor (W243 mutant receptor)
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): OC[C@H]1NCC[C@@H](O)[C@@H]1O
InChIKey: YZNNBIPIQWYLDM-HSUXUTPPSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal brush border membrane sucrase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2c3ccccc3c(Br)c3oc4ccccc4c23)cc1Br
InChIKey: WWEKHDAAECLWTK-RUZDIDTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: The compound was tested in vitro for the inhibitory activity against Protein-tyrosine phosphatase 1C (SH-PTP1) (human PTPases.)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 695.2, ALogP 9.77, HBA 3, HBD 1, PSA 59.67, QED 0.19
Compound (SMILES): O=C(O)COc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br
InChIKey: BOOMNQMMZXXWGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: The compound was tested in vitro for the inhibitory activity against Protein-tyrosine phosphatase 1C (SH-PTP1) (human PTPases.)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 621.14, ALogP 8.63, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIKey: VGVRPFIJEJYOFN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.89, ALogP 4.01, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: WDIPTEIUSFFSDV-WEMQTCASSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)C1C2
InChIKey: YVMTWTZIAIUURI-XDHOZWIPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit [3H]DADLE binding to rat brain delta receptor
Measurement: Ki = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 333.43, ALogP 3.78, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: CKUAMXWZIHXZJC-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 583.68, ALogP 4.77, HBA 8, HBD 1, PSA 128.67, QED 0.25
Compound (SMILES): C(#Cc1cccnc1)CCN1CC=C(c2ccccc2)CC1
InChIKey: QNTNWSQRMBFBSH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vivo Dopamine receptor D2 mitogenesis measured as [3H]thymidine incorporation in CHO p-5 cells expressing human D2 receptors
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 288.39, ALogP 3.61, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)nc1
InChIKey: LPLZFZAIOWVRTJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vivo Dopamine receptor D2 mitogenesis measured as [3H]thymidine incorporation in CHO p-5 cells expressing human D2 receptors
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 303.41, ALogP 3.19, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cn1
InChIKey: KAPNJGZVRYPTJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vivo Dopamine receptor D2 mitogenesis measured as [3H]thymidine incorporation in CHO p-5 cells expressing human D2 receptors
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 303.41, ALogP 3.19, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: STSWKOTUOJVWJD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Dissociation constant of [3H]ZM-241385 binding to adenosine A2A receptor(AR)
Measurement: Kd = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 505.57, ALogP 2.43, HBA 8, HBD 2, PSA 135.92, QED 0.34
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
InChIKey: YRXOQXUDKDCXME-YIVRLKKSSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SphK1 preincubated for 5 mins followed by substrate addition measured for 60 mins by plate reader assay
Measurement: IC50 = 35790 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.55, ALogP 4.53, HBA 3, HBD 2, PSA 43.7, QED 0.32
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cc1
InChIKey: STFIELBPKGAKNX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was evaluated for effective concentration in vivo for Dopamine receptor D2 mitogenesis. (95% confidence intervals)
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 302.42, ALogP 3.8, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): CCCN1CCCC(c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor using 2 nM of [3H]DTG as radioligand, in membranes from brain minus cerebellum
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c4ccccc4c3C[C@H]2C1
InChIKey: YLTJLEXSNAEPFO-GAJHUEQPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enkephalin as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 346.47, ALogP 4.25, HBA 2, HBD 2, PSA 39.26, QED 0.73
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: RTORNQDWFDEDPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCCN1CCC[C@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: VUEGBGWRCATKQZ-ZDUSSCGKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding effinity for sigma receptor using 2 nM of [3H]DTG as radioligand, in membranes from brain minus cerebellum
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(F)c(F)c3)cc2oc1=O
InChIKey: OAIPPRYRUKGVPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondrial MAOB using kynuramine as substrate assessed as decrease in 4-hydroxyquinoline production by spectrophotometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 316.3, ALogP 4.27, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(Cl)c3)cc2oc1=O
InChIKey: QYAGHNCHSVGMMO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.77, ALogP 4.64, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): O[C@H]1[C@H](O)CNC[C@@H]1O
InChIKey: RMCNETIHECSPMZ-SCDXWVJYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P27034
Assay: Inhibition of Agrobacterium sp. beta glucosidase
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.3
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-DPYQTVNSSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P35573
Assay: Inhibition of glycogen glycogen de-branching enzyme by HPLC
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCC(=O)O
InChIKey: TUNFSRHWOTWDNC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 228.38, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): [N-]=[N+]=[N-].[Na+]
InChIKey: PXIPVTKHYLBLMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay at pH 8.3
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 42.02, ALogP 0.87, HBA 0, HBD 0, PSA 58.7, QED 0.22
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(F)c3)cc2oc1=O
InChIKey: XGJZBERLEOSMIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 298.31, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Nc1ccc(O)cc1
InChIKey: PLIKAWJENQZMHA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from Homo sapiens (human) PPARdelta receptor by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCC(=O)O
InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as inhibition of forskolin-stimulated [3H]cAMP accumulation preincubated for 5 mins followed by forskolin stimulation and measured after 15 mins by radioactive assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.21, ALogP 2.43, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCCCCCCCCC(=O)O
InChIKey: POULHZVOKOAJMA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 200.32, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity of adenosine derivative for endogenous rat Adenosine A3 receptor expressed on CHO cell
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): OC[C@H]1NCC[C@@H](O)[C@@H]1O
InChIKey: YZNNBIPIQWYLDM-HSUXUTPPSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P35574
Assay: Inhibition of rabbit muscle amylo-1,6-glucosidase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2c3ccccc3c(Br)c3oc4ccccc4c23)cc1Br
InChIKey: WWEKHDAAECLWTK-RUZDIDTESA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: The compound was tested in vitro for the inhibitory activity against Protein-tyrosine phosphatase beta (SH-PTP1) (human PTPases.)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 695.2, ALogP 9.77, HBA 3, HBD 1, PSA 59.67, QED 0.19
Compound (SMILES): O=C(O)COc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br
InChIKey: BOOMNQMMZXXWGF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: The compound was tested in vitro for the inhibitory activity against Protein-tyrosine phosphatase beta (SH-PTP1) (human PTPases.)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 621.14, ALogP 8.63, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: WDIPTEIUSFFSDV-WEMQTCASSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonistic activity against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIKey: DFLDWAZRXNATBE-OPEKNORGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig left atria
Measurement: Kd = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.35, ALogP 2.85, HBA 7, HBD 4, PSA 90.27, QED 0.41
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)C1C2
InChIKey: YVMTWTZIAIUURI-XDHOZWIPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1
Measurement: Ki = 1091 nM (pChEMBL 5.960000038146973)
Descriptors: MW 333.43, ALogP 3.78, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): COc1cccc(C23CCN(C)C(C2)/C(=C\c2ccccc2)C(=O)C3)c1
InChIKey: QZJJWXHOVZHRTH-DEDYPNTBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 347.46, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: CKUAMXWZIHXZJC-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 583.68, ALogP 4.77, HBA 8, HBD 1, PSA 128.67, QED 0.25
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
InChIKey: YRXOQXUDKDCXME-YIVRLKKSSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 preincubated for 5 mins followed by substrate addition measured for 60 mins by plate reader assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 327.55, ALogP 4.53, HBA 3, HBD 2, PSA 43.7, QED 0.32
Compound (SMILES): CCCN1CCCC(c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding towards Dopamine receptor D2 using [3H]spiperone from rat striatal membrane
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c4ccccc4c3C[C@H]2C1
InChIKey: YLTJLEXSNAEPFO-GAJHUEQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against Opioid receptor mu 1 using [3H][D-Ala2, MePhe4, Gly-ol5]-enkephalin as radioligand
Measurement: Ki = 2618 nM (pChEMBL 5.579999923706055)
Descriptors: MW 346.47, ALogP 4.25, HBA 2, HBD 2, PSA 39.26, QED 0.73
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: RTORNQDWFDEDPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(F)c(F)c3)cc2oc1=O
InChIKey: OAIPPRYRUKGVPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 316.3, ALogP 4.27, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O[C@H]1[C@H](O)CNC[C@@H]1O
InChIKey: RMCNETIHECSPMZ-SCDXWVJYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.3
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-DPYQTVNSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCC(=O)O
InChIKey: TUNFSRHWOTWDNC-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 using FAM-RHKK(tri-fluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 228.38, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Nc1ccc(O)cc1
InChIKey: PLIKAWJENQZMHA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from Homo sapiens (human) PPARgamma receptor by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCC(=O)O
InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as beta-arrestin 2 recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.21, ALogP 2.43, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCCCCCCCCC(=O)O
InChIKey: POULHZVOKOAJMA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as beta-arrestin 2 recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 200.32, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity of adenosine derivative for endogenous rat Adenosine A3 receptor of RBL-2H3
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): OC[C@H]1NCC[C@@H](O)[C@@H]1O
InChIKey: YZNNBIPIQWYLDM-HSUXUTPPSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat intestinal isomaltase by glucose B-test
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2c3ccccc3c(Br)c3oc4ccccc4c23)cc1Br
InChIKey: WWEKHDAAECLWTK-RUZDIDTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: The compound was tested in vitro for the inhibitory activity against Protein tyrosine phosphatase PEST (SH-PTP1) (human PTPases.)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 695.2, ALogP 9.77, HBA 3, HBD 1, PSA 59.67, QED 0.19
Compound (SMILES): O=C(O)COc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br
InChIKey: BOOMNQMMZXXWGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: The compound was tested in vitro for the inhibitory activity against Protein tyrosine phosphatase PEST (SH-PTP1) (human PTPases.)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 621.14, ALogP 8.63, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: WDIPTEIUSFFSDV-WEMQTCASSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 3[H]9-cis-retinoic acid binding to Retinoic acid receptor RXR-alpha expressed in CV-1 cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIKey: DFLDWAZRXNATBE-OPEKNORGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The compound was tested for beta-adrenergic activity against Beta-2 adrenergic receptor from guinea pig trachea.
Measurement: Kd = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 416.35, ALogP 2.85, HBA 7, HBD 4, PSA 90.27, QED 0.41
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)C1C2
InChIKey: YVMTWTZIAIUURI-XDHOZWIPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 333.43, ALogP 3.78, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
InChIKey: YRXOQXUDKDCXME-YIVRLKKSSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of EGFP-fused human SPHK1 expressed in CHO cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 327.55, ALogP 4.53, HBA 3, HBD 2, PSA 43.7, QED 0.32
Compound (SMILES): CCCN1CCCC(c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for binding towards Dopamine receptor D2 using [3H]N-0437 as radioligand from rat striatal membrane
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c4ccccc4c3C[C@H]2C1
InChIKey: YLTJLEXSNAEPFO-GAJHUEQPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Opioid receptor kappa 1 using [3H]-U-69,593 as radioligand
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 346.47, ALogP 4.25, HBA 2, HBD 2, PSA 39.26, QED 0.73
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: RTORNQDWFDEDPT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-DPYQTVNSSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCC(=O)O
InChIKey: TUNFSRHWOTWDNC-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.38, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Nc1ccc(O)cc1
InChIKey: PLIKAWJENQZMHA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2331 from Homo sapiens (human) PPARalpha receptor by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)O
InChIKey: POULHZVOKOAJMA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 200.32, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2c3ccccc3c(Br)c3oc4ccccc4c23)cc1Br
InChIKey: WWEKHDAAECLWTK-RUZDIDTESA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: The compound was tested in vitro for the inhibitory activity against Dual specificity protein phosphatase 3 (SH-PTP1) (human PTPases.)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 695.2, ALogP 9.77, HBA 3, HBD 1, PSA 59.67, QED 0.19
Compound (SMILES): O=C(O)COc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br
InChIKey: BOOMNQMMZXXWGF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: The compound was tested in vitro for the inhibitory activity against Dual specificity protein phosphatase 3 (SH-PTP1) (human PTPases.)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 621.14, ALogP 8.63, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: WDIPTEIUSFFSDV-WEMQTCASSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity against Retinoic acid receptor RXR-alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIKey: DFLDWAZRXNATBE-OPEKNORGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: The compound was tested for alpha-adrenergic activity against Alpha-1 adrenergic receptor from rat aorta.
Measurement: Kd = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 416.35, ALogP 2.85, HBA 7, HBD 4, PSA 90.27, QED 0.41
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)C1C2
InChIKey: YVMTWTZIAIUURI-XDHOZWIPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of radioligand [3H]DAMGO binding to rat brain mu receptor
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 333.43, ALogP 3.78, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
InChIKey: YRXOQXUDKDCXME-YIVRLKKSSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of EGFP-fused human SPHK1 expressed in CHO cells using D-erythro-sphingosine as substrate by Michaelis-Menten plot
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 327.55, ALogP 4.53, HBA 3, HBD 2, PSA 43.7, QED 0.32
Compound (SMILES): CCCN1CCCC(c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding towards Dopamine receptor D2 expressed in CHO-K1 cells using [3H]U-86170
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: RTORNQDWFDEDPT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-DPYQTVNSSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCC(=O)O
InChIKey: TUNFSRHWOTWDNC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 228.38, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Nc1ccc(O)cc1
InChIKey: PLIKAWJENQZMHA-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38