lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Inhibition of human kir6.2/SUR2A ion channel coexpressed in human HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): CC(=O)OCC[N+](C)(C)C
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Partial agonist activity at human 2:3 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 308.77, ALogP 3.58, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 308.77, ALogP 3.58, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 308.77, ALogP 3.58, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 308.77, ALogP 3.58, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: FDHOXGIXMNBPSE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.9, ALogP 5.76, HBA 6, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2cccc(N(C)C)c2)C(=O)N(c2ccccc2F)c2ccccc21
InChIKey: CSLQDBKCYLRNLU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 517.61, ALogP 5.14, HBA 4, HBD 2, PSA 84.99, QED 0.43
Compound (SMILES): Nc1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: WXPDCELKHNMODS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 336.79, ALogP 4, HBA 5, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: BJCWVHPCCLIDDY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.77, ALogP 4.33, HBA 6, HBD 2, PSA 109.63, QED 0.41
Compound (SMILES): Oc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DTGDQRLXHBUCRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 337.77, ALogP 4.12, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC(N)=O)N1CC(=O)N2CCC[C@H]2C1=O
InChIKey: DNVVWPSQSKLWQF-QWRGUYRKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Percentage of receptor in the high affinity form for the compound to Dopamine receptor D2 in presence of Gpp(NH)p (pretreated with 100 nM)
Measurement: Ki = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 324.38, ALogP -1.16, HBA 4, HBD 2, PSA 112.81, QED 0.64
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1
InChIKey: DWSOZYFSYVOVOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was tested for its affinity towards 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 2.71, HBA 4, HBD 2, PSA 74.59, QED 0.68
Compound (SMILES): c1ccc(Nc2nc[nH]c3nnc(Nc4ccccc4)c2-3)cc1
InChIKey: IZWVMBDZDRQDDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 302.34, ALogP 3.79, HBA 5, HBD 3, PSA 78.52, QED 0.53
Compound (SMILES): CN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1
InChIKey: TVRFABREAYQAQA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.38, ALogP 2.71, HBA 3, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: RZERRLOTRSJIAW-FWOIXCLGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition by displacing [3H]CCK-8S against human Cholecystokinin type B receptor
Measurement: Ki = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 534.66, ALogP 6.1, HBA 3, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)nn2-c1ccccc1
InChIKey: CGWOMXNQGSNOHL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of protein tyrosine kinase c-Src
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.33, ALogP 3.06, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1nc(N)c2c(Nc3cccc(Cl)c3)[nH]nc2n1
InChIKey: YASYSLUSCVNMAJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.7, ALogP 1.91, HBA 6, HBD 4, PSA 118.53, QED 0.57
Compound (SMILES): Clc1cccc(Nc2[nH]cnc3nnc(NCc4ccccc4)c2-3)c1
InChIKey: BEXPELAOVIOQHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 350.81, ALogP 4.31, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): CN(C)c1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DBMNQXNYFIEZLF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 379.86, ALogP 4.56, HBA 6, HBD 3, PSA 81.76, QED 0.47
Compound (SMILES): CCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: NMBIPAUSMWERKN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 400.6 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.51, ALogP 4.93, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): C[Si](C)(C)CCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: LSSAZCXUMNMRSK-WRWGMCAJSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: In vitro inhibition constant against rat small intestinal glucoamylase
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 277.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant C-terminal His6-tagged full-length human carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human mGlu2 receptor expressed in CHO cell membranes in presence of glutamate by GTPgammaS binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: NNZFGQZAXFFBFY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 194.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 329.48, ALogP 4.68, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: YJPQVTKXGCBSPW-DZUOILHNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity to inhibit [3H]pCCK-8 specific binding on rat brain Cholecystokinin type B receptor expressed in CHO cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 692.81, ALogP 2.79, HBA 7, HBD 6, PSA 213.02, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RGYLYUZOGHTBRF-BIHRQFPBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of non-sulfated CCK-8 from CCKB receptor (unknown origin) expressed in HEK cells after 4 hrs by RP-LC-ICPMS analysis
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 596.71, ALogP 0.45, HBA 7, HBD 7, PSA 209.5, QED 0.12
Compound (SMILES): CCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: ZRBMWKJNKBFNDY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 4169.5 nM (pChEMBL 5.380000114440918)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@@H](C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: OZCCPRJEWJXRBF-GUTACTQSSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 4264 nM (pChEMBL 5.369999885559082)
Descriptors: MW 337.46, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(Oc4cccc(Cl)c4)c23)c1
InChIKey: PDMAVKGRERGACM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.21, ALogP 5.2, HBA 5, HBD 2, PSA 75.72, QED 0.52
Compound (SMILES): Nc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: BXQSENVZNNEEBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.79, ALogP 4, HBA 5, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: IUTHPKSYSZCIOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 214.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 327.47, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: UJPPYLLBYAYYPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 451.92, ALogP 5.84, HBA 7, HBD 4, PSA 116.85, QED 0.3
Compound (SMILES): Oc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: BUGPWXMPCMTLIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 352.79, ALogP 4.2, HBA 6, HBD 4, PSA 98.75, QED 0.44
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: GLDRBCJXSGSXEU-JKBXLQNXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Tested for binding affinity against Metabotropic glutamate receptor 2 in CHO cells using [3H]-7 as radioligand
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 203.17, ALogP -0.4, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: LUXQPLKVKOXPTP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 341.9 nM (pChEMBL 6.46999979019165)
Descriptors: MW 301.43, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: VBJUABDIUTZBTD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 301.43, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: IOCLVUYATNHDFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 254.9 nM (pChEMBL 6.590000152587891)
Descriptors: MW 287.4, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: FBXWZYGGXYSJHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 10969.8 nM (pChEMBL 4.960000038146973)
Descriptors: MW 355.52, ALogP 4.93, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of TRPM8 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DVTLAQZTCJXBPC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 366.81, ALogP 4.5, HBA 6, HBD 3, PSA 87.75, QED 0.48
Compound (SMILES): Cc1cccc(Nc2[nH]cnc3nnc(Nc4cccc(Cl)c4)c2-3)c1
InChIKey: PLZVTPONFFMTDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 350.81, ALogP 4.75, HBA 5, HBD 3, PSA 78.52, QED 0.49
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc12
InChIKey: IPCSHRNCCTZQAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 378.48, ALogP 2.4, HBA 4, HBD 2, PSA 74.59, QED 0.69
Compound (SMILES): COc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: ABEGFBRZNZWQBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 366.81, ALogP 4.5, HBA 6, HBD 3, PSA 87.75, QED 0.48
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(=O)O
InChIKey: QUSCQANKQSFCGJ-FWEHEUNISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Ability to displace 1 nM [3H]pCCK-8 from Cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 678.74, ALogP 0.86, HBA 7, HBD 7, PSA 241.09, QED 0.09
Compound (SMILES): [O-][S+](c1ccccc1O)[S+]([O-])c1ccccc1O
InChIKey: LIAWNNIXDQVCJS-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 282.34, ALogP 1.93, HBA 4, HBD 2, PSA 86.58, QED 0.66
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: OODYHGDZYKNGBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 159.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.5, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Oc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DBDQLLPCPIODHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.79, ALogP 4.2, HBA 6, HBD 4, PSA 98.75, QED 0.41
Compound (SMILES): COc1cc2[nH]c(C)nc2cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1
InChIKey: VMXIUTUFHIFDKH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 393.39, ALogP 5.13, HBA 4, HBD 2, PSA 67.01, QED 0.46
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Br)c4)c23)c1
InChIKey: JUKRBPQFJFOIDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells.
Measurement: IC50 < 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 415.68, ALogP 5.26, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: [3H]-Dopamine uptake inhibition in rat caudate putamen
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: VDIWFPRSPJKJSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 341.5, ALogP 4.68, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: OQVSETKVPVIQRS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 115.4 nM (pChEMBL 6.940000057220459)
Descriptors: MW 327.47, ALogP 4.29, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Nc1ccccc1SSc1ccccc1N
InChIKey: YYYOQURZQWIILK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.38, ALogP 3.65, HBA 4, HBD 2, PSA 52.04, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIKey: KVIJKSNSHKOAJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 435.53, ALogP 2.36, HBA 5, HBD 3, PSA 103.69, QED 0.53
Compound (SMILES): Nc1cc(S(N)(=O)=O)ccc1SSc1ccc(S(N)(=O)=O)cc1N
InChIKey: CVACEDCBGCMVKB-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.54, ALogP 0.95, HBA 8, HBD 4, PSA 172.36, QED 0.42
Compound (SMILES): Clc1cccc(Nc2nc[nH]c3nnc(Nc4cccc(Cl)c4)c2-3)c1
InChIKey: URVRJEIGGRSCLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.23, ALogP 5.1, HBA 5, HBD 3, PSA 78.52, QED 0.47
Compound (SMILES): COc1cc(SSc2cc(OC)cc([N+](=O)[O-])c2N)c(N)c([N+](=O)[O-])c1
InChIKey: VEWXWUPLYTZBFR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.42, ALogP 3.48, HBA 10, HBD 2, PSA 156.78, QED 0.31
Compound (SMILES): Cc1cc(-c2c(OCC[C@@H]3CCN3)c3cc(C(=O)Nc4ccncn4)c(Cl)cc3[nH]c2=O)cc(C)c1C
InChIKey: XESORVDKNANWAB-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Functional antagonism at the human GnRH receptor (PI turnover)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 518.02, ALogP 4.95, HBA 6, HBD 3, PSA 109, QED 0.32
Compound (SMILES): CN(CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: XPNXWVWCCJFVPE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR Q208E mutant expressed in COS7 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 639.68, ALogP 6.19, HBA 9, HBD 0, PSA 103.27, QED 0.13
Compound (SMILES): CN(CCc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: OQYQGAZMILYSTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR Q208E mutant expressed in COS7 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 638.7, ALogP 6.79, HBA 8, HBD 0, PSA 90.38, QED 0.12
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: LKTAUFSNUPYSFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 472.2 nM (pChEMBL 6.329999923706055)
Descriptors: MW 377.53, ALogP 5.12, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: MYOPWBZSPUGXNA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 1260.5 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.52, ALogP 5.07, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: QZMPWNAACGQQPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 1567.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.53, ALogP 4.98, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CCCCCc1noc(C2=C(c3ccccc3)CCN(CC)C2)n1.O=C(O)C(=O)O
InChIKey: UZZVATFZIVRAFI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 1467.3 nM (pChEMBL 5.829999923706055)
Descriptors: MW 325.46, ALogP 4.44, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CCCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: JXFMNHZWZPYJBA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 343.51, ALogP 5.07, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): COc1ccc(C#CC(C)(C)N)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1
InChIKey: RCXVRYYLBZGIFP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 420.46, ALogP 5.04, HBA 4, HBD 2, PSA 64.35, QED 0.45
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CCCCCc1noc(C2CN(CC)CC=C2c2ccccc2)n1.O=C(O)C(=O)O
InChIKey: OCCJPNPQQHMSPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 2075.4 nM (pChEMBL 5.679999828338623)
Descriptors: MW 325.46, ALogP 4.31, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@@H](C(=O)OC2CCCCC2)C1
InChIKey: WCEJBLSHLNKAQO-OALUTQOASA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 1889.3 nM (pChEMBL 5.71999979019165)
Descriptors: MW 315.46, ALogP 3.99, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): N[C@@]1(C(=O)O)CC(=O)[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: KFAGJPNFERWZJA-JKBXLQNXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated in presence of 30 uM glutamic acid
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.15, ALogP -1.22, HBA 4, HBD 3, PSA 117.69, QED 0.53
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@H](C(=O)OC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: ZCJMFORCHMCSBO-GRTNUQQKSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 2971.4 nM (pChEMBL 5.53000020980835)
Descriptors: MW 315.46, ALogP 3.99, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: SKQHCGXQTHBODB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 313.44, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(NCc4ccccc4)c23)c1
InChIKey: LRHDXMDHHMEKIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.81, ALogP 4.36, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): CCCCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1
InChIKey: RNRYJWQFMOEPCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 1114.8 nM (pChEMBL 5.949999809265137)
Descriptors: MW 371.57, ALogP 5.71, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): CCCCCCOC(=O)[C@H]1CN(CC)CC[C@H]1c1ccccc1.O=C(O)C(=O)O
InChIKey: SIBJNEXHOAROOS-HLRBRJAUSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 222.1 nM (pChEMBL 6.650000095367432)
Descriptors: MW 317.47, ALogP 4.24, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CCCCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1
InChIKey: FNNCHHONWUGPND-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 357.54, ALogP 5.46, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: SQKRUBZPTNJQEM-FQPARAGTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): C[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
InChIKey: ZLKKUEAUAXFRAV-STGXQOJASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Metabotropic glutamate receptor 4 agonist activity to influence forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.17, ALogP -0.63, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: GEYMYSIKLOWDOD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 1127.9 nM (pChEMBL 5.949999809265137)
Descriptors: MW 273.38, ALogP 2.97, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: YDWKEYWSUIOOSA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 264.7 nM (pChEMBL 6.579999923706055)
Descriptors: MW 287.4, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: FTKPFUBMQMNNCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.5, ALogP 4.59, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCc2ccc(OC)cc2)C1.O=C(O)C(=O)O
InChIKey: JAGXFYHNAMPDLO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 499.7 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.47, ALogP 3.82, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): N[C@@H](Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)O
InChIKey: HEHLSRRDKJVHOM-BYPYZUCNSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5(Q)1b expressed in Sf9 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 233.61, ALogP -1.4, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
InChIKey: AEKIJKSVXKWGRJ-BYPYZUCNSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Displacement of [3H]kainate from human Ionotropic glutamate receptor ionotropic kainate 1 expressed in HEK293 cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 278.06, ALogP -1.29, HBA 5, HBD 3, PSA 118.18, QED 0.64
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(C)cc2)C1.O=C(O)C(=O)O
InChIKey: NHSMMNPCZQYXDK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 349.47, ALogP 4.26, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCC(C)C)C1.O=C(O)C(=O)O
InChIKey: SEMNLRZWRZTWOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 407.3 nM (pChEMBL 6.389999866485596)
Descriptors: MW 287.4, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: ULGGYRALEGWDES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 138.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 315.46, ALogP 4.29, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: UKZDLIRTNLHAHI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 508.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 315.46, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIKey: FACUYWPMDKTVFU-BYPYZUCNSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant glutamate carboxypeptidase 2 by radioenzymatic assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 199.17, ALogP -2.05, HBA 5, HBD 3, PSA 118.18, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(N)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: FOXVBEONEKPPOA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR Q208E mutant expressed in COS7 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 594.69, ALogP 6.42, HBA 7, HBD 1, PSA 73.26, QED 0.21
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: OFYNAZUAUPZGAX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR Q208E mutant expressed in COS7 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.67, ALogP 6.75, HBA 8, HBD 0, PSA 90.38, QED 0.13
Compound (SMILES): c1ccc(SSc2ccccn2)nc1
InChIKey: HAXFWIACAGNFHA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase G9a (913 to 1193 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 220.32, ALogP 3.28, HBA 4, HBD 0, PSA 25.78, QED 0.74
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: GSKLYSJVJSIEEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.44, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: NGRKDWCQMJUMCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 602.9 nM (pChEMBL 6.21999979019165)
Descriptors: MW 273.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: DOLFVMZEABLGEI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 1331.2 nM (pChEMBL 5.880000114440918)
Descriptors: MW 259.35, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OC)C1.O=C(O)C(=O)O
InChIKey: LQHWLESHMQULFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 977.3 nM (pChEMBL 6.010000228881836)
Descriptors: MW 245.32, ALogP 2.34, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1
InChIKey: LOZFSJRXJHXNTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 328.6 nM (pChEMBL 6.480000019073486)
Descriptors: MW 357.54, ALogP 5.32, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIKey: RYAMDQKWNKKFHD-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily M member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q2TV84
Assay: Inhibition of mouse TRPM1 expressed in HEK293T cells assessed as blocked of capsaicin-activated current at 10 uM by whole cell patch clamp electrophysiology relative to control
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 287.75, ALogP 4, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OC)C1.O=C(O)C(=O)O
InChIKey: UCJWUWKRHRSREA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 16901.9 nM (pChEMBL 4.769999980926514)
Descriptors: MW 245.32, ALogP 2.19, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: QYNGEGPYZQDJLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 537.3 nM (pChEMBL 6.269999980926514)
Descriptors: MW 329.48, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCC(c2ccccc2)c2ccccc2)C1.O=C(O)C(=O)O
InChIKey: OSKAUUHELWXKCH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 3108.6 nM (pChEMBL 5.510000228881836)
Descriptors: MW 411.55, ALogP 5.54, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: SEKPGYNINLEQAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 363.5, ALogP 4.73, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCC(c2ccccc2)c2ccccc2)C1.O=C(O)C(=O)O
InChIKey: UQLPHQTVCDGSMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 3565.8 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.55, ALogP 5.4, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(OC)cc2)C1.O=C(O)C(=O)O
InChIKey: WWXXBKMUWRZJRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 865.9 nM (pChEMBL 6.059999942779541)
Descriptors: MW 365.47, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCc2ccc(C)cc2)C1.O=C(O)C(=O)O
InChIKey: DIINCAPSZJSTCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 190.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 349.47, ALogP 4.12, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CC1=C(C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
InChIKey: RPQYCEYLWVFLBS-FUJBVNLPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Inhibition of [3H]-ATRA binding to mouse Retinoic acid receptor RXR alpha
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 272.39, ALogP 4.97, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: BINQUROWAKHZJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 335.45, ALogP 3.95, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): S=C(SSC(=S)N1CCOCC1)N1CCOCC1
InChIKey: KKVYOWPPMNSLCP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of PDK3 (unknown origin) using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: Ki = 2851 nM (pChEMBL 5.539999961853027)
Descriptors: MW 324.52, ALogP 1.6, HBA 6, HBD 0, PSA 24.94, QED 0.49