lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cc(Cl)c(Cl)cc1Cl
InChIKey: LHJGJYXLEPZJPM-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 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.63
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: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor stably expressed in CHO cells
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CC
InChIKey: WYZGZKCWULQWSH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor stably expressed in CHO cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 371.5, ALogP 4.94, HBA 5, HBD 0, PSA 56.26, QED 0.65
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: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake by scintillation counting
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): O=C/C=C/c1ccc(O)cc1
InChIKey: CJXMVKYNVIGQBS-OWOJBTEDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 148.16, ALogP 1.6, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): OC[C@H]1NCC[C@@H](O)[C@@H]1O
InChIKey: YZNNBIPIQWYLDM-HSUXUTPPSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZUM4
Assay: Concentration that causes 50% inhibition of mammalian lactase beta-galactosidase was determined in rat intestine
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCNC(=O)[C@H](N)Cc1ccccc1
InChIKey: HMTQHYZKAYZSKP-YADHBBJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Opioid receptor delta 1 agonism in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 1.46, HBA 5, HBD 5, PSA 130.47, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: KLNHGSFLGAYBKI-SZPZYZBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Opioid receptor delta 1 agonism in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 1, HBA 6, HBD 6, PSA 150.7, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCNC(=O)[C@H](N)Cc1ccc(O)cc1
InChIKey: GHFRSFJFEXFNGH-YADHBBJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Opioid receptor delta 1 agonism in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 1.17, HBA 6, HBD 6, PSA 150.7, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: RRGJXNYBDGUXGY-WMPKNSHKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Opioid receptor delta 1 agonism in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.67, ALogP 2.56, HBA 6, HBD 6, PSA 150.7, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCCCCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: VNIKIAIFGZCFAJ-HNRBIFIRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Opioid receptor delta 1 agonism in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.72, ALogP 3.34, HBA 6, HBD 6, PSA 150.7, QED 0.2
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: The compound was tested in vitro for the inhibitory activity against Protein-tyrosine phosphatase 1 alpha (LRP) (human PTPases.)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: The compound was tested in vitro for the inhibitory activity against Protein-tyrosine phosphatase 1 alpha (LRP) (human PTPases.)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 621.14, ALogP 8.63, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: XNDDFGCHFYFKSW-PSWAGMNNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Opioid receptor delta 1 agonism in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.61, ALogP 1.78, HBA 6, HBD 6, PSA 150.7, QED 0.28
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](CF)NC[C@@H]1O
InChIKey: GRCJBMPQQMMCPE-JGWLITMVSA-N
Target: Neutral alpha-glucosidase AB (SINGLE PROTEIN), Homo sapiens
UniProt: Q14697
Assay: Competitive Inhibition constant on rice alpha Glucosidase at pH 8.0
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 165.16, ALogP -1.99, HBA 4, HBD 4, PSA 72.72, QED 0.36
Compound (SMILES): CCC(O)[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BBVGWVBGOXTUDE-XUQKIGAKSA-N
Target: Neutral alpha-glucosidase AB (SINGLE PROTEIN), Homo sapiens
UniProt: Q14697
Assay: Competitive Inhibition constant on rice alpha Glucosidase at pH 5.0
Measurement: Ki <= 23 nM (pChEMBL 7.638000011444092)
Descriptors: MW 191.23, ALogP -2.19, HBA 5, HBD 5, PSA 92.95, QED 0.34
Compound (SMILES): Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIKey: VGVRPFIJEJYOFN-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 231.89, ALogP 4.01, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): COc1ccccc1Oc1ccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)cc1
InChIKey: ALMACYDZFBMGOR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: In Vitro Activity Test for mGluR2: Experimental materials: HEK/mGluR2 cell line (human GluR2 transfected HEK cell line), DMEM (FBS) medium, positive control LY487379 (purchased from sigma; CAS: to 352317-17-1)Experimental instrument: FLIPR Tetra real-time fluorescence imaging analysis systemExperimental method: HDB Fluo-8 calcium fluorescence detection methodExperimental principle: HDB Fluo-8 calcium ion fluorescence detection method is a fast, simple and reliable fluorescence detection method of intracellular calcium concentration changes. The Fluo 8-AM fluorescent dye is an acetyl methyl ester derivative of Fluo 8 which can easily penetrate into the cell membrane by culture. The fluorescent dye in the cell will be hydrolyzed by intracellular esterase, the resulting Fluo 8 as a polar molecule, cannot easily pass through the lipid bimolecular membrane, and will be retained in the cell, and combine with calcium (Ca2+) to produce fluoresces.Cells expressing GPCR receptor protein (mGluR2) were first calibrated with a calcium ion sensitive fluorescent probe and then stimulated with the compound. After stimulation, the receptor activates the calcium ion mobilization, and the fluorescent probe captures the calcium ion to induce the fluorescence signal. The signal can be read by a fluoroscopy plate. The fluorescent plate reader contains a sample addition for compound addition, thus enabling the change of the fluorescence value of the compound be read in real time. If the selected compound activates mGluR2, the calcium flow reaction can be greatly increased; conversely, if the selected compound is able to antagonize mGluR2, the calcium flow reaction can be greatly reduced. Experimental results indicate that the EC50 for mGluR2 of the compounds 1 to 106 of the present invention are between 0.02 μM-10 μM, preferably between 0.02 μM-1 μm. Further, the experimental results show that the activities of the fluorine-containing triazolopyridine compound 1-106 according to the present invention to mGluR2 is about 8-15 times higher than that of the fluorine-free triazolopyridine compound corresponding to each compound.
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 452.45, ALogP 4.78, HBA 5, HBD 0, PSA 68.73, QED 0.49
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 5681 nM (pChEMBL 5.25)
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: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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 = 100000 nM (pChEMBL 4)
Descriptors: MW 416.35, ALogP 2.85, HBA 7, HBD 4, PSA 90.27, QED 0.41
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)c1cc(Cl)c(OC(C)C2=NCCN2)c(Cl)c1
InChIKey: SJVFSIQHUZNKAD-RPPGKUMJSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.39, ALogP 3.25, HBA 7, HBD 3, PSA 87.47, QED 0.4
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@]12CCC(=O)[C@H]3/C(=C/c1ccccc1)C2
InChIKey: RNXZIQREMYDCBE-YOCRKOMBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity towards Opioid receptor kappa 1
Measurement: EC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 415.53, ALogP 4.35, HBA 4, HBD 1, PSA 49.77, QED 0.79
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: Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma receptor type 1
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 333.43, ALogP 3.78, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(=O)O[C@@H]1CC2CC(C1)N(C)C2
InChIKey: FSBJEHDHWKZHJV-UDNWOFFPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB as the radioligand
Measurement: Ki = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 183.25, ALogP 1.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)=CC[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@]13CCN(C)C2C5
InChIKey: MKCNXIXFBHSWPM-CAQJENOZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity towards Opioid receptor kappa 1
Measurement: EC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 440.59, ALogP 5.58, HBA 3, HBD 2, PSA 48.49, QED 0.51
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12CC(=C(C)C)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: MKHNANMCTRPLDO-BXQCVQRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity towards Opioid receptor kappa 1
Measurement: EC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 440.59, ALogP 5.45, HBA 3, HBD 2, PSA 48.49, QED 0.5
Compound (SMILES): COc1cccc(C23CCN(C)C(C2)/C(=C\c2ccccc2)C(=O)C3)c1
InChIKey: QZJJWXHOVZHRTH-DEDYPNTBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma receptor type 1
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 347.46, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(C/C=C/c2ccccc2)C1C5
InChIKey: VHAISVIZOZORLQ-TYSZLRMISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity towards Opioid receptor kappa 1
Measurement: EC50 = 2046 nM (pChEMBL 5.690000057220459)
Descriptors: MW 488.63, ALogP 6.33, HBA 3, HBD 2, PSA 48.49, QED 0.35
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@]12CCC(=O)[C@H]3/C(=C(\C)c1ccccc1)C2
InChIKey: LDDLOXPGPQDUOX-WYNUPRQPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity towards Opioid receptor kappa 1
Measurement: EC50 = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 429.56, ALogP 4.74, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UOFYCFMTERCNEW-ADEYADIWSA-N
Target: Niemann-Pick C1-like 1 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: A0MJA4
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from NPC1L1 in dog enterocyte brush border membrane
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 585.56, ALogP 2.45, HBA 8, HBD 5, PSA 156.99, QED 0.24
Compound (SMILES): CN1CC=C(c2ccc(O)c(O)c2)CC1
InChIKey: STKXSZGYJMADCX-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Noncompetitive Inhibitory activity against rat striatal synaptosomal DHPR enzyme
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 205.26, ALogP 1.82, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CC(=O)O[C@H]1CC2CC(C1)N(C)C2
InChIKey: FSBJEHDHWKZHJV-RTBKNWGFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB as the radioligand
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 183.25, ALogP 1.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CN1CC2CC1C[C@@H](OC(=O)C(C)(c1ccccc1)c1ccccc1)C2
InChIKey: WOMCGBFNBSIIEA-JITJBCMDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB as the radioligand
Measurement: Ki = 0.0881 nM (pChEMBL 10.0600004196167)
Descriptors: MW 349.47, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12C/C(=C\c1ccccc1)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: JLMRSZXETXDEJC-JAFNVPGYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity towards Opioid receptor kappa 1
Measurement: EC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 488.63, ALogP 6.19, HBA 3, HBD 2, PSA 48.49, QED 0.35
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12C/C(=C(/C)c1ccccc1)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: JIODEYLJTASFJC-KQVVFFMJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity towards Opioid receptor kappa 1
Measurement: EC50 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 502.66, ALogP 6.58, HBA 3, HBD 2, PSA 48.49, QED 0.33
Compound (SMILES): C/C=C1\C[C@@]23Cc4c([nH]c5ccccc45)[C@@H]1[C@@]21CCN(C)C3Cc2ccc(OC)c(O)c21
InChIKey: LCAPOJSUBMKLGT-XCXOOCPHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity towards opioid receptor kappa 1
Measurement: EC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.56, ALogP 5.06, HBA 3, HBD 2, PSA 48.49, QED 0.54
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 FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 583.68, ALogP 4.77, HBA 8, HBD 1, PSA 128.67, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccc2ccccc2c1
InChIKey: YSHIHBNJUPKMRT-ATTQYFOMSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested in vitro for inhibitory activity against t-PA (tissue plasminogen activator)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1cccc(C(F)(F)F)c1
InChIKey: KRCPVLWZQMKRME-XBMUEBEBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested in vitro for inhibitory activity against t-PA (tissue plasminogen activator)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 556.59, ALogP 2, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): C(#Cc1cccnc1)CCN1CC=C(c2ccccc2)CC1
InChIKey: QNTNWSQRMBFBSH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human Dopamine receptor D4 in CHO-K1 cells using [3H]spiperone as radioligand
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 288.39, ALogP 3.61, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1cccc2ccccc12
InChIKey: PLAJAOHXCUUQEL-NWZLQDFTSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested in vitro for inhibitory activity against t-PA (tissue plasminogen activator)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)nc1
InChIKey: LPLZFZAIOWVRTJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human Dopamine receptor D4 in CHO-K1 cells using [3H]spiperone as radioligand
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human Dopamine receptor D4 in CHO-K1 cells using [3H]spiperone as radioligand
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 303.41, ALogP 3.19, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccc(Cl)c(Cl)c1
InChIKey: JLNWZEIIEIIPES-OBONGRFPSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested in vitro for inhibitory activity against t-PA (tissue plasminogen activator)
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 557.48, ALogP 2.29, HBA 6, HBD 4, PSA 169.21, QED 0.15
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor(AR) at 100 nM
Measurement: Kd = 0.31 nM (pChEMBL 9.510000228881836)
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 recombinant human SphK1 using NBD-sphingosine as substrate after 2 hrs in presence of ATP by HPLC method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 327.55, ALogP 4.53, HBA 3, HBD 2, PSA 43.7, QED 0.32
Compound (SMILES): CC[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccccc1
InChIKey: VLBYXUBKMAZVDQ-FQECFTEESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested in vitro for inhibitory activity against t-PA (tissue plasminogen activator)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.51, ALogP 0.91, HBA 4, HBD 3, PSA 130.88, QED 0.23
Compound (SMILES): C[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccccc1
InChIKey: JXRKSYPTADMDFW-NZEUDUFCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested in vitro for inhibitory activity against t-PA (tissue plasminogen activator)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.48, ALogP 0.52, HBA 4, HBD 3, PSA 130.88, QED 0.25
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cc1
InChIKey: STFIELBPKGAKNX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human Dopamine receptor D4 in CHO-K1 cells using [3H]spiperone as radioligand
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 302.42, ALogP 3.8, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): Nc1cccc(C#CCCN2CC=C(c3ccccc3)CC2)c1
InChIKey: KHTVRVDYYAMNRK-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 = 9.8 nM (pChEMBL 8.010000228881836)
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: 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 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 288.39, ALogP 3.61, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): CCCc1cc(C2=N[C@@H](C(=O)NO)CO2)cc(OC)c1OC
InChIKey: DGGKRIGJIQRXQD-LLVKDONJSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using direct deacetylase assay (DEACET) in Escherichia coli strain JB 1104
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 308.33, ALogP 1.31, HBA 6, HBD 2, PSA 89.38, QED 0.61
Compound (SMILES): CCCN1CCCC(c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding towards Dopamine receptor D3 expressed in CHO-K1 cells using [3H]spiperone 
Measurement: Ki > 1425 nM (pChEMBL 5.8460001945495605)
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 = 1631 nM (pChEMBL 5.789999961853027)
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: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)N1CCCC1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: NTRNTTCHZGZBAI-AHTKWCMKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its 50% inhibitory concentration against cow protease enzyme trypsin
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 617.7, ALogP -0.19, HBA 8, HBD 6, PSA 235.61, QED 0.07
Compound (SMILES): C/C(=C/C(F)=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: HHVLEXNKNICHEL-CBDUVFOUSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of 3[H]ATRA binding to retinoid acid receptor gamma expressed in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCCN1CCC[C@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: VUEGBGWRCATKQZ-ZDUSSCGKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding towards Dopamine receptor D3 expressed in CHO-K1 cells using [3H]spiperone 
Measurement: Ki > 1623 nM (pChEMBL 5.789999961853027)
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), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 4.25 nM (pChEMBL 8.369999885559082)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
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-glucosidase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 by HPLC
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: ZXVONLUNISGICL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis
Measurement: EC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 198.13, ALogP 1.52, HBA 5, HBD 1, PSA 106.51, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1CC
InChIKey: MSNWJDZMEHZCQN-KNTRCKAVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 343.42, ALogP 4.27, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): CCCCCCCCCCC(=O)O
InChIKey: ZDPHROOEEOARMN-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 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 186.29, ALogP 3.6, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): Oc1ccccc1-c1ccccc1
InChIKey: LLEMOWNGBBNAJR-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 170.21, ALogP 3.06, HBA 1, HBD 1, PSA 20.23, QED 0.7
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 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 = 7010 nM (pChEMBL 5.150000095367432)
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: 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 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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 by stopped-flow CO2 hydration assay
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
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: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 1.072 nM (pChEMBL 8.970000267028809)
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 N-terminal-FLAG-tagged human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated fro 20 mins followed by forskolin addition measured after 20 mins
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
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: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: TP_TRANSPORTER: inhibition of Ochratoxin A uptake in OAT3-expressing S2 cells
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human FFA1 receptor expressed in Flp-In T-Rex 293 cells assessed as induction of Ca2+ mobilization after 45 mins by Fura2-AM dye-based fluorescence assay
Measurement: EC50 = 11481.54 nM (pChEMBL 4.940000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): Oc1cc(Cl)c(Cl)cc1Cl
InChIKey: LHJGJYXLEPZJPM-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 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.63
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 human Adenosine A3 receptor wild type
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CC
InChIKey: WYZGZKCWULQWSH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 371.5, ALogP 4.94, HBA 5, HBD 0, PSA 56.26, QED 0.65
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: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMGR catalytic domain using 800 uM HMG-CoA as substrate measured every 20 secs for 10 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Concentration that causes 50% inhibition of mammalian cytosolic beta-galactosidase was determined in bovine liver
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCNC(=O)[C@H](N)Cc1ccccc1
InChIKey: HMTQHYZKAYZSKP-YADHBBJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Concentration required to double the agonist concentration to achieve the original response for Opioid receptor delta 1
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 426.56, ALogP 1.46, HBA 5, HBD 5, PSA 130.47, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: KLNHGSFLGAYBKI-SZPZYZBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Concentration required to double the agonist concentration to achieve the original response for Opioid receptor delta 1
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 442.56, ALogP 1, HBA 6, HBD 6, PSA 150.7, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCNC(=O)[C@H](N)Cc1ccc(O)cc1
InChIKey: GHFRSFJFEXFNGH-YADHBBJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Concentration required to double the agonist concentration to achieve the original response for Opioid receptor delta 1
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.56, ALogP 1.17, HBA 6, HBD 6, PSA 150.7, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: RRGJXNYBDGUXGY-WMPKNSHKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Concentration required to double the agonist concentration to achieve the original response for Opioid receptor delta 1
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.67, ALogP 2.56, HBA 6, HBD 6, PSA 150.7, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCCCCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: VNIKIAIFGZCFAJ-HNRBIFIRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Concentration required to double the agonist concentration to achieve the original response for Opioid receptor delta 1
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 526.72, ALogP 3.34, HBA 6, HBD 6, PSA 150.7, QED 0.2
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 C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: The compound was tested in vitro for the inhibitory activity against CD45 antigen (human PTPases.)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
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 C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: The compound was tested in vitro for the inhibitory activity against CD45 antigen (human PTPases.)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 621.14, ALogP 8.63, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: XNDDFGCHFYFKSW-PSWAGMNNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Concentration required to double the agonist concentration to achieve the original response for Opioid receptor delta 1
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.61, ALogP 1.78, HBA 6, HBD 6, PSA 150.7, QED 0.28
Compound (SMILES): CCC(O)[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BBVGWVBGOXTUDE-XUQKIGAKSA-N
Target: Neutral alpha-glucosidase AB (SINGLE PROTEIN), Homo sapiens
UniProt: Q14697
Assay: Competitive Inhibition constant on rice alpha Glucosidase at pH 6.0
Measurement: Ki <= 7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 191.23, ALogP -2.19, HBA 5, HBD 5, PSA 92.95, QED 0.34
Compound (SMILES): Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIKey: VGVRPFIJEJYOFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro antagonist activity against RXR alpha in CV-1 cells
Measurement: IC50 = 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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.35, ALogP 2.85, HBA 7, HBD 4, PSA 90.27, QED 0.41
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@]12CCC(=O)[C@H]3/C(=C/c1ccccc1)C2
InChIKey: RNXZIQREMYDCBE-YOCRKOMBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Effective concentration agonistic activity towards Opioid receptor mu 1
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 415.53, ALogP 4.35, HBA 4, HBD 1, PSA 49.77, QED 0.79
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: Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 333.43, ALogP 3.78, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(=O)O[C@@H]1CC2CC(C1)N(C)C2
InChIKey: FSBJEHDHWKZHJV-UDNWOFFPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB as the radioligand
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 183.25, ALogP 1.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)=CC[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@]13CCN(C)C2C5
InChIKey: MKCNXIXFBHSWPM-CAQJENOZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Effective concentration agonistic activity towards Opioid receptor mu 1
Measurement: EC50 = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 440.59, ALogP 5.58, HBA 3, HBD 2, PSA 48.49, QED 0.51
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12CC(=C(C)C)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: MKHNANMCTRPLDO-BXQCVQRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Effective concentration agonistic activity towards Opioid receptor mu 1
Measurement: EC50 = 1016 nM (pChEMBL 5.989999771118164)
Descriptors: MW 440.59, ALogP 5.45, HBA 3, HBD 2, PSA 48.49, QED 0.5
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(C/C=C/c2ccccc2)C1C5
InChIKey: VHAISVIZOZORLQ-TYSZLRMISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Effective concentration agonistic activity towards Opioid receptor mu 1
Measurement: EC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 488.63, ALogP 6.33, HBA 3, HBD 2, PSA 48.49, QED 0.35
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@]12CCC(=O)[C@H]3/C(=C(\C)c1ccccc1)C2
InChIKey: LDDLOXPGPQDUOX-WYNUPRQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Effective concentration agonistic activity towards Opioid receptor mu 1
Measurement: EC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.56, ALogP 4.74, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UOFYCFMTERCNEW-ADEYADIWSA-N
Target: Niemann-Pick C1-like 1 protein (SINGLE PROTEIN), Macaca mulatta
UniProt: A0MJA5
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from NPC1L1 in rhesus monkey enterocyte brush border membrane
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 585.56, ALogP 2.45, HBA 8, HBD 5, PSA 156.99, QED 0.24
Compound (SMILES): CC(=O)O[C@H]1CC2CC(C1)N(C)C2
InChIKey: FSBJEHDHWKZHJV-RTBKNWGFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB as the radioligand
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 183.25, ALogP 1.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CN1CC2CC1C[C@@H](OC(=O)C(C)(c1ccccc1)c1ccccc1)C2
InChIKey: WOMCGBFNBSIIEA-JITJBCMDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB as the radioligand
Measurement: Ki = 0.472 nM (pChEMBL 9.329999923706055)
Descriptors: MW 349.47, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12C/C(=C\c1ccccc1)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: JLMRSZXETXDEJC-JAFNVPGYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Effective concentration agonistic activity towards Opioid receptor mu 1
Measurement: EC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 488.63, ALogP 6.19, HBA 3, HBD 2, PSA 48.49, QED 0.35
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12C/C(=C(/C)c1ccccc1)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: JIODEYLJTASFJC-KQVVFFMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Effective concentration agonistic activity towards Opioid receptor mu 1
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 502.66, ALogP 6.58, HBA 3, HBD 2, PSA 48.49, QED 0.33
Compound (SMILES): C/C=C1\C[C@@]23Cc4c([nH]c5ccccc45)[C@@H]1[C@@]21CCN(C)C3Cc2ccc(OC)c(O)c21
InChIKey: LCAPOJSUBMKLGT-XCXOOCPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Effective concentration agonistic activity towards Opioid receptor mu 1
Measurement: EC50 = 1644 nM (pChEMBL 5.78000020980835)
Descriptors: MW 426.56, ALogP 5.06, HBA 3, HBD 2, PSA 48.49, QED 0.54
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 FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
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: 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 = 555 nM (pChEMBL 6.260000228881836)
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: 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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 303.41, ALogP 3.19, HBA 3, HBD 1, PSA 42.15, QED 0.89