lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1
InChIKey: BQEDZLDNNBDKDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Cavia porcellus
UniProt: P50407
Assay: Agonist activity at 5HT7 receptor assessed as relaxation of substance P-induced Dunkin-Hartley guinea pig ileum contraction
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 466.63, ALogP 5.22, HBA 4, HBD 1, PSA 59.37, QED 0.42
Compound (SMILES): CN(C)CCCOc1ccc(CCNC(=O)c2cc(Br)c[nH]2)cc1Br
InChIKey: MOWCGUQGNSAZSR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK912 from human cloned adrenergic alpha-2a receptor
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 473.21, ALogP 3.84, HBA 3, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): CN1CCN(c2nc(N)nc3c2CCc2ccccc2-3)CC1
InChIKey: CEUMRIVIGREJGB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 295.39, ALogP 1.58, HBA 5, HBD 1, PSA 58.28, QED 0.87
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCCc1ccccc1-2
InChIKey: KUZRWWLVBUPCRK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to H4R receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 295.39, ALogP 1.62, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): Nc1nc2c(c(N3CC[C@@H](N)C3)n1)CCCc1ccccc1-2
InChIKey: SDTRYHWIXVHTLM-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 295.39, ALogP 1.75, HBA 5, HBD 2, PSA 81.06, QED 0.84
Compound (SMILES): N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.17, ALogP -3.25, HBA 6, HBD 5, PSA 116.17, QED 0.29
Compound (SMILES): Cc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: NAJCJNKRIQETEO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 207.25, ALogP 2.53, HBA 4, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QKVIHOUAEYBMIJ-OPXMRZJTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]R(+)-7-OH-DPAT from Sprague-Dawley rat dopamine D3 receptor after 90 mins
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 490.72, ALogP 5.83, HBA 5, HBD 2, PSA 71.25, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: OSKIRYSKGDEIOG-WTWMNNMUSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PK1-tagged PAR2 (unknown origin) expressed in HEK293 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by Pathhunter chemiluminescent assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 777.97, ALogP -0.94, HBA 10, HBD 11, PSA 318.75, QED 0.03
Compound (SMILES): CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: WGLILLWPZIBWTQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.44, ALogP -0.01, HBA 7, HBD 3, PSA 133.63, QED 0.57
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/C=C/c3ccco3)S2)cc1C
InChIKey: WUUYGYKWRVUCMO-JLJGJNDSSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (378-566) expressed in Escherichia coli
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 324.41, ALogP 4.54, HBA 4, HBD 1, PSA 54.6, QED 0.84
Compound (SMILES): C/C(=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1)c1cccc(Br)c1
InChIKey: RQKXQCSEZPQBNZ-QSBCOWLBSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as stimulation of cell proliferation after 5 days by beta-galactosidase assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.28, ALogP 2.82, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)c(F)c2)CC1
InChIKey: RKKQUNNKTWJTLY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin S by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.61, ALogP 4.66, HBA 7, HBD 0, PSA 87.28, QED 0.47
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2)cc1OC
InChIKey: KPDRLZMGHJWHQC-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.41, ALogP 4.86, HBA 5, HBD 2, PSA 82.96, QED 0.52
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DMTPQYQQHYOTQM-BQBZGAKWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 244.06
Compound (SMILES): COc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)CNC2=O
InChIKey: QMLALHXGVBGFIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-fused human MLK3
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.46, ALogP 3.8, HBA 4, HBD 2, PSA 63.49, QED 0.55
Compound (SMILES): CC(C)Oc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)CNC2=O
InChIKey: HSWWFIPPMAFLPH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in baculovirus insect cell system
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 426.52, ALogP 4.58, HBA 4, HBD 2, PSA 63.49, QED 0.5
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(S)n2Cc1ccc(Cl)cc1
InChIKey: AFCLEMNPGSUBDT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.78, ALogP 1.41, HBA 6, HBD 2, PSA 72.68, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1
InChIKey: DYLHJNWFUXMPCG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human cathepsin C
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 522.6, ALogP 4.77, HBA 7, HBD 0, PSA 87.28, QED 0.44
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: FBIBREHNRFMLIZ-PVHODMMVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 518.63, ALogP 3.05, HBA 4, HBD 2, PSA 95.74, QED 0.46
Compound (SMILES): CC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: YBCXRFXRMKTZQS-ZNZIZOMTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 504.61, ALogP 2.66, HBA 4, HBD 2, PSA 95.74, QED 0.49
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C)C1=O
InChIKey: GQPNXZXCXCXNAT-MUEKUWCCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 490.58, ALogP 2.27, HBA 4, HBD 2, PSA 95.74, QED 0.53
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C(C)C)C1=O
InChIKey: SUZIFVSOOKUPKE-PVHODMMVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 518.63, ALogP 2.9, HBA 4, HBD 2, PSA 95.74, QED 0.48
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(C)=O
InChIKey: HJSDVHQHZYTQEH-ULNSLHSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 560.67, ALogP 3.22, HBA 4, HBD 2, PSA 98.82, QED 0.4
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C(C)(C)C
InChIKey: SCWYPKQWJXXMFD-NGDRWEMDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 994 nM (pChEMBL 6)
Descriptors: MW 602.75, ALogP 4.25, HBA 4, HBD 2, PSA 98.82, QED 0.36
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)COC
InChIKey: VTKKYXSRNMKYHV-ULNSLHSMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 590.7, ALogP 2.85, HBA 5, HBD 2, PSA 108.05, QED 0.34
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCC(=O)N1
InChIKey: NSBYFZXDVSHNEF-WDSZSSPESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 629.73, ALogP 2.48, HBA 5, HBD 3, PSA 127.92, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cscn1
InChIKey: NOMHNUFAKKUFFP-GGCFSWKVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 1594 nM (pChEMBL 5.800000190734863)
Descriptors: MW 629.76, ALogP 3.97, HBA 6, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccncc1
InChIKey: BKDGLTMSFYSIAO-RTOKGZNSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 623.73, ALogP 3.91, HBA 5, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1
InChIKey: NVXVBSBXBTZZNU-RTOKGZNSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 623.73, ALogP 3.91, HBA 5, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccccn1
InChIKey: BUTABXHVJVEFTF-RTOKGZNSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 623.73, ALogP 3.91, HBA 5, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C(C)(C)N
InChIKey: RDQOUEKWQGRDRJ-ULNSLHSMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 603.74, ALogP 2.94, HBA 5, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CC1
InChIKey: GEDCOLLODBJRNS-ULNSLHSMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 1655 nM (pChEMBL 5.78000020980835)
Descriptors: MW 601.72, ALogP 2.69, HBA 5, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CCC1
InChIKey: DUSMRMPLECSLRG-NGDRWEMDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 615.75, ALogP 3.08, HBA 5, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CCCC1
InChIKey: WOWDZBDFXRWMIV-AYQJTBPPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 629.78, ALogP 3.47, HBA 5, HBD 3, PSA 124.84, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)CNC
InChIKey: JICSVJQEGDFDBH-ULNSLHSMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 589.71, ALogP 2.42, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](C)NC
InChIKey: AHYGIWNTGDKMRR-SUAIOLNFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 603.74, ALogP 2.81, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1
InChIKey: RQHOEQDAYOKRHG-JVVMDBNWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 615.75, ALogP 2.96, HBA 5, HBD 3, PSA 110.85, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H]1CCCCN1
InChIKey: DEMSFZJYAYNEHZ-ZRTHHSRSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 629.78, ALogP 3.35, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCNCC1
InChIKey: DZBWWVGXDVRUHV-RTOKGZNSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 629.78, ALogP 3.2, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: SYYCZXDFWBANLC-WLPVSNDTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 677.82, ALogP 3.92, HBA 5, HBD 3, PSA 110.85, QED 0.22
Compound (SMILES): CNC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: ZMOPTLXEYOVARP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.02, ALogP 4.75, HBA 3, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCC3)n1
InChIKey: OGXCCWPSBAOWEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human Gal4-fused PPARgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 335.82, ALogP 3.54, HBA 5, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: RYOHTLPDVCSHSF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.62, ALogP 4.21, HBA 7, HBD 2, PSA 101.11, QED 0.24
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: SXVZDDYARZWATR-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity at 5HT2B receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 527.29, ALogP 4.89, HBA 4, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCCCC2c1ccccc1
InChIKey: LTSQOGQDXSXTPV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 323.44, ALogP 2.33, HBA 5, HBD 2, PSA 67.07, QED 0.83
Compound (SMILES): CC(C)(C)CCN1CC[C@H](CNC(=O)c2cc(Cl)cc(Cl)c2)[C@H](F)C1
InChIKey: HQZBFDAIHIKVRO-CXAGYDPISA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type Cav3.1 expressed in HEK293 cells at -100mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 389.34, ALogP 4.82, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CC5CCNCC5)c4)ccc3F)c2)CCN1
InChIKey: ZOZCBLGQKDOWFZ-QHCPKHFHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.69, ALogP 4.76, HBA 4, HBD 3, PSA 56.4, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
InChIKey: MNEXDVSJIUQQRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.54, ALogP 3.24, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(NCCN3CCOCC3)nncc2c1
InChIKey: XNOPUGWJDVUCJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 3.24, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: IDVXTFYPPUNLDO-AXAPSJFSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins by gamma counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 469.31, ALogP 2.01, HBA 8, HBD 3, PSA 96.09, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(N3CCOCC3)nncc2c1
InChIKey: OZELIFLDRWQKKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 3.33, HBA 5, HBD 1, PSA 67.35, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(N3CCOC[C@@H]3C)nncc2c1
InChIKey: OYVCLLCTQUHVCE-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.72, HBA 5, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): O=C(NC1CC1)c1cccc(-c2ccc3c(N4CCOCC4)nncc3c2)c1
InChIKey: KNLFQURAVAITLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 3.03, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(OC(C)C)nncc2c1
InChIKey: PRMZAUJLQXIACS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 4.28, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1
InChIKey: XANMCBRIKIVXBI-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 7772 nM (pChEMBL 5.110000133514404)
Descriptors: MW 415.42, ALogP 4.83, HBA 4, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C
InChIKey: IOIMDJXKIMCMIG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.36, ALogP 3.21, HBA 3, HBD 4, PSA 91.49, QED 0.45
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: BQBSHJUQVIWEFM-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.38, ALogP 3.28, HBA 5, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: OMRGMEMGXQGGKE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.47, ALogP 2.24, HBA 5, HBD 1, PSA 59.27, QED 0.77
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GWXXZRJKZRKCOK-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins by gamma counting method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 526.36, ALogP 1.12, HBA 9, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: PZWWYAHWHHNCHO-FGHAYEPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from KOR in guinea pig brain membrane measured after 2 hrs
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 1062.29
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@H](O)[C@@](F)(CO)C3)c[nH]c12
InChIKey: VFUSATHXTREUCA-UFBFGSQYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum purine nucleoside phosphorylase assessed as slow onset inhibition constant by xanthine-oxidase coupled assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 282.27, ALogP -0.87, HBA 5, HBD 4, PSA 105.24, QED 0.59
Compound (SMILES): Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.4, ALogP -0.04, HBA 9, HBD 6, PSA 213.28, QED 0.26
Compound (SMILES): C[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-IERDGZPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCCN)c21
InChIKey: KWQTWTSUJDYVIO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.46, ALogP 1.32, HBA 10, HBD 3, PSA 151.13, QED 0.39
Compound (SMILES): CC(C)Nc1ccc(Nc2ccnc3cc4ccccc4cc23)cc1
InChIKey: ZKHLFXGNCPJHKW-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 327.43, ALogP 5.95, HBA 3, HBD 2, PSA 36.95, QED 0.45
Compound (SMILES): CN(C)CCc1cc2c(c3c1ccc1ccccc13)OCO2
InChIKey: FXTBDJZGDJJCQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from D2 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 64.71 nM (pChEMBL 7.190000057220459)
Descriptors: MW 293.37, ALogP 3.83, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CSC2)C(=O)O
InChIKey: PETHBUJXGHVGGK-YFKPBYRVSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Agonist activity at cyclothiazide-desensitized rat recombinant flip iGluR3 expressed in Xenopus laevis oocytes by two electrode voltage-clamp electrophysiology method
Measurement: EC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 257.27, ALogP -1.3, HBA 6, HBD 3, PSA 118.18, QED 0.62
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2sccc21)C(=O)O
InChIKey: XTASTURWHDUENT-BYPYZUCNSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Agonist activity at cyclothiazide-desensitized rat recombinant flip iGluR4 expressed in Xenopus laevis oocytes by two electrode voltage-clamp electrophysiology method
Measurement: EC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 255.25, ALogP -0.84, HBA 6, HBD 3, PSA 118.18, QED 0.66
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21
InChIKey: KGPGFQWBCSZGEL-ZDUSSCGKSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human PKCbeta1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): CCN(CC)CCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12
InChIKey: FCDSTYYADHPQEM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 4.11, HBA 8, HBD 1, PSA 76.81, QED 0.38
Compound (SMILES): Cc1cc(NCCN2CCCCC2)c2ccc3ccccc3c2n1
InChIKey: QITUAKDIBCEXLI-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 319.45, ALogP 4.59, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): COc1ccc(CCNC[C@H](O)c2ccc(O)cc2)cc1OC
InChIKey: VHSBBVZJABQOSG-INIZCTEOSA-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 317.39, ALogP 2.28, HBA 5, HBD 3, PSA 70.95, QED 0.65
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3CCCNC3)c21
InChIKey: KGPGFQWBCSZGEL-CYBMUJFWSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCNCCc3ccc(OC)cc3)c21
InChIKey: JHMAEWUXAYBMPA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519.61, ALogP 2.82, HBA 11, HBD 3, PSA 146.37, QED 0.2
Compound (SMILES): CN1CCN(c2cc(-c3ccc(C#N)cc3)nc(N)n2)CC1
InChIKey: QFKQUMBUFVKQBH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 294.36, ALogP 1.35, HBA 6, HBD 1, PSA 82.07, QED 0.9
Compound (SMILES): CN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: TWUJXLORHMDNAN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.4, ALogP 2.93, HBA 4, HBD 2, PSA 103.78, QED 0.72
Compound (SMILES): O=C(O)C1Nc2ccccc2C2C=CCC12
InChIKey: WRJCENKZISEXPF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 215.25, ALogP 2.23, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: GKNPSSNBBWDAGH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 20416 nM (pChEMBL 4.690000057220459)
Descriptors: MW 340.44, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): c1ccc(OCCNC[C@@H]2COCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: ZCYQPTKLMLTYQD-XMMPIXPASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: HIASEHRDTBGCHW-HSZRJFAPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIKey: OCJYIGYOJCODJL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: MFUWMPKHVOQTMZ-HSZRJFAPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 449.55, ALogP 4.03, HBA 6, HBD 1, PSA 58.18, QED 0.47
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at recombinant human pFA-CMV fused RXRalpha LBD expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plasmid incubated for 14 to 16 hrs by dual glo luciferase reporter gene assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 776.87, ALogP 4.56, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIKey: DXGLGDHPHMLXJC-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 228.25, ALogP 2.63, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(O[C@H](C)C(F)(F)F)nncc2c1
InChIKey: XANMCBRIKIVXBI-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 9487 nM (pChEMBL 5.019999980926514)
Descriptors: MW 415.42, ALogP 4.83, HBA 4, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3)nncc2c1
InChIKey: LQXUFIFTFVOCHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 5.16, HBA 3, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3C)nncc2c1
InChIKey: GQXMJOSCBRZMKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 6626 nM (pChEMBL 5.179999828338623)
Descriptors: MW 393.49, ALogP 5.47, HBA 3, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: YNNUSGIPVFPVBX-NHCUHLMSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.9, ALogP 5.1, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: FDLYAMZZIXQODN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.47, ALogP 2.35, HBA 4, HBD 1, PSA 86.37, QED 0.68
Compound (SMILES): CN(C)CCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2
InChIKey: ITESNYBWKVFAEV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 352.91, ALogP 3.97, HBA 4, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)nc(N)n2)CC1
InChIKey: NIJGWJIOMPHDBP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor L175'5.39V mutant transfected in HEK293T cells after 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 269.35, ALogP 1.48, HBA 5, HBD 1, PSA 58.28, QED 0.89
Compound (SMILES): Cc1c(/N=C/c2cc(Br)cc(Br)c2O)cccc1C(=O)O
InChIKey: ARODOYFAWYMBKK-CNHKJKLMSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.06, ALogP 4.67, HBA 3, HBD 2, PSA 69.89, QED 0.72
Compound (SMILES): N#Cc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1
InChIKey: BQEDZLDNNBDKDS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.63, ALogP 5.22, HBA 4, HBD 1, PSA 59.37, QED 0.42
Compound (SMILES): CN(C)CCCOc1ccc(CCNC(=O)c2cc(Br)c[nH]2)cc1Br
InChIKey: MOWCGUQGNSAZSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [125I]-APT from histamine H2 receptor in brain of guinea pig
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 473.21, ALogP 3.84, HBA 3, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): CN1CCN(c2nc(N)nc3c2CCc2ccccc2-3)CC1
InChIKey: CEUMRIVIGREJGB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 295.39, ALogP 1.58, HBA 5, HBD 1, PSA 58.28, QED 0.87
Compound (SMILES): N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.17, ALogP -3.25, HBA 6, HBD 5, PSA 116.17, QED 0.29
Compound (SMILES): Cc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: NAJCJNKRIQETEO-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 21320 nM (pChEMBL 4.670000076293945)
Descriptors: MW 207.25, ALogP 2.53, HBA 4, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: OSKIRYSKGDEIOG-WTWMNNMUSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human EA.hy926 cells assessed as stimulation of calcium mobilization by Fluo-4-AM dye-based FLIPR assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 777.97, ALogP -0.94, HBA 10, HBD 11, PSA 318.75, QED 0.03
Compound (SMILES): CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: WGLILLWPZIBWTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.44, ALogP -0.01, HBA 7, HBD 3, PSA 133.63, QED 0.57
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/C=C/c3ccco3)S2)cc1C
InChIKey: WUUYGYKWRVUCMO-JLJGJNDSSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Binding affinity to Cdc25A (336-523) expressed in Escherichia coli by steady-state kinetic assay
Measurement: Ki = 21370 nM (pChEMBL 4.670000076293945)
Descriptors: MW 324.41, ALogP 4.54, HBA 4, HBD 1, PSA 54.6, QED 0.84
Compound (SMILES): C/C(=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1)c1cccc(Br)c1
InChIKey: RQKXQCSEZPQBNZ-QSBCOWLBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1979.7 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.28, ALogP 2.82, HBA 3, HBD 2, PSA 70.56, QED 0.47