lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ccnc1CS(=O)(=O)N(Cc1ccc(C(C)(C)C)cc1)Cc1cccc(OCC(=O)O)c1
InChIKey: TWMSTAGKFBLOEQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 485.61, ALogP 3.71, HBA 6, HBD 1, PSA 101.73, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2nccs2)cc1
InChIKey: WVDZQCYXZZHZIL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 472.63, ALogP 4.85, HBA 5, HBD 1, PSA 87.57, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1OC
InChIKey: GZRYBHAEBCQSBQ-LICLKQGHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.31, ALogP 2.38, HBA 6, HBD 1, PSA 103.06, QED 0.5
Compound (SMILES): O=c1c2ccccc2n(CCCCOc2ccccc2)c2occc12
InChIKey: WYESUWPLPOVMCI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.39, ALogP 4.61, HBA 4, HBD 0, PSA 44.37, QED 0.48
Compound (SMILES): Cc1csc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1
InChIKey: NBMFKJACAZPWPF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 kinase expressed in Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 319.39, ALogP 4.2, HBA 6, HBD 1, PSA 63.59, QED 0.61
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)n1
InChIKey: HNHRWNUXTCATSG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 kinase expressed in Sf9 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): C[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccccc1
InChIKey: FILSLSBYZHHHLD-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 3473 nM (pChEMBL 5.460000038146973)
Descriptors: MW 456.59, ALogP 5.36, HBA 4, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3)c3c(C)csc3n2)n1
InChIKey: BJZUHYVPTMBWIY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 kinase expressed in Sf9 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.42, ALogP 4.51, HBA 6, HBD 1, PSA 63.59, QED 0.6
Compound (SMILES): CC[C@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(OC)cc2Cl)c1=O
InChIKey: BPXDUSXOXMQMQG-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 402.71, ALogP 5.32, HBA 5, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): CC[C@H](COC)n1cc(Cl)nc(Nc2c(Cl)cc(C#N)cc2Cl)c1=O
InChIKey: LKWIXUQJYZRBRT-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 401.68, ALogP 4.42, HBA 6, HBD 1, PSA 79.94, QED 0.77
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(C(=O)NCc6c(C)cc(C)cc6C)c(O)c(O)cc5c4O)c(C)cc23)c(C)c1
InChIKey: RBEVOAVIETWZMX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-BakBH3 from Mcl-1 by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 728.84, ALogP 8.22, HBA 8, HBD 8, PSA 179.58, QED 0.08
Compound (SMILES): Cc1cc2c(C(=O)NC(C)c3ccc(Cl)cc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC(C)c3ccc(Cl)cc3)c(O)c(O)cc2c1O
InChIKey: GWXWVWQUYKMTOZ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by isothermal titration calorimetry assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 741.62, ALogP 8.8, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Cc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): CCN(CC)C(=O)Nc1ccsc1C(=O)O
InChIKey: PTXBUMPCMGKEAI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 242.3, ALogP 2.32, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): CCN(CC)C(=S)Nc1sc(-c2ccccc2)cc1C(=O)O
InChIKey: NNGNTYQMSCXTMG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 334.47, ALogP 4.15, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)sc1NC(=S)N1CCOCC1
InChIKey: JPQWUOYORYMIFT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 348.45, ALogP 3.14, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(C(F)(F)F)n1
InChIKey: VCSWHHJKIBZJAS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 486.33, ALogP 4.31, HBA 4, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): Cc1cc(-c2conc2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: YAAGDZPDTHBJBA-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 400.26, ALogP 5.79, HBA 5, HBD 0, PSA 61.04, QED 0.43
Compound (SMILES): CCN(CC)C(=S)Nc1sc2c(c1C(=O)O)CCCC2
InChIKey: WQOOINYHCUOHAB-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 312.46, ALogP 3.36, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): O=C(/C=C/c1cc(O)cc2c1[C@H](C(O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: YLSNESYAOIRZEA-AVPWDRFWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Destabilization of preformed amyloid beta (1 to 40) (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 720.64, ALogP 3.13, HBA 14, HBD 10, PSA 281.2, QED 0.04
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(Cl)c1
InChIKey: MIMKNLQHPAODPM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.79, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccncc3)n2)cc1
InChIKey: PGYJINWZLJSDIT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 431.53, ALogP 4.81, HBA 7, HBD 3, PSA 108.48, QED 0.36
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)NCN2C[C@@H]1COP(=O)(O)CO1
InChIKey: KKWHQBVJXYTUHZ-RXMQYKEDSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 303.21, ALogP -0.9, HBA 8, HBD 4, PSA 142.8, QED 0.51
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(OC2(C(=O)O)CCC2)c1
InChIKey: NEIOEHYODVHBBU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 557.95, ALogP 7.17, HBA 5, HBD 1, PSA 77.76, QED 0.23
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3SCC(=O)N(C)C)c2n1
InChIKey: BKFZIYZKRHILKM-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 482.01, ALogP 4.75, HBA 7, HBD 0, PSA 73.14, QED 0.35
Compound (SMILES): Cc1cc(C#N)cc(Cl)c1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O
InChIKey: DCCURTWPGCWNFN-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 363.25, ALogP 4.44, HBA 5, HBD 1, PSA 70.71, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nc(-c3ccc(O)cc3)cs2)c1
InChIKey: CXDPVAPWGAAGPP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.42, ALogP 2.91, HBA 6, HBD 3, PSA 105.31, QED 0.67
Compound (SMILES): O=C(c1ccc(C#Cc2ccccc2)nc1)N1CCSCC1
InChIKey: TTYVSZBWMRTHCE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5 transiently transfected in BHK cells assessed as potentiation of L-glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 308.41, ALogP 2.67, HBA 3, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Cn3ccccc3=O)c2n1
InChIKey: IKXBHTSFNHQQJK-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 471.95, ALogP 4.78, HBA 7, HBD 0, PSA 74.83, QED 0.36
Compound (SMILES): COc1cc(Cl)c(C)cc1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O
InChIKey: JRZJYJNCDXLIAK-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 368.26, ALogP 4.58, HBA 5, HBD 1, PSA 56.15, QED 0.84
Compound (SMILES): Cc1cc(Nc2nc(Sc3c(Cl)cccc3Cl)nc3ccccc23)n[nH]1
InChIKey: GYZHPLHOIMYBJI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.31, ALogP 5.86, HBA 5, HBD 2, PSA 66.49, QED 0.42
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1C
InChIKey: MIPWAABDGPOHJQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  208 nM (pChEMBL 6.682000160217285)
Descriptors: MW 242.28, ALogP 2.65, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1ccc(Nc2nc3cc(C(=O)Nc4ccccc4OC)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: VAWCTEFOFOYPQA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 546.55, ALogP 7.12, HBA 6, HBD 2, PSA 77.41, QED 0.22
Compound (SMILES): CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: HZLFFNCLTRVYJG-WWGOJCOQSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: Alkaline Phosphatase Assay: C3H10T1/2 cells were plated in 96 wells with a density of 8×103 cells/well. Cells were grown to confluence (72 hrs). After sonic Hedgehog (250 ng/ml), and/or compound treatment, the cells were lysed in 110 μL of lysis buffer (50 mm Tris ph 7.4, 0.1% tritonx100), plates were sonicated and lysates spun through 0.2 μm PVDF plates (Corning). 40 μL of lysates was assayed for AP activity in alkaline buffer solution (Sigma) containing 1 mg/ml p-Nitrophenyl Phosphate. After incubating for 30 min at 37° C., the plates were read on an Envision plate reader at 405 nm. Total protein was quantified with a BCA protein assay kit from Pierce according to manufacturer's instructions.
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 504.78, ALogP 5.03, HBA 4, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): C[C@H](C(=O)NCCc1ccc(O)cc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: COWWJJYAVDPTMJ-KRWDZBQOSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of exogenously transfected human Gli1-mediated transcriptional activity in mouse C3H10T1/2 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 373.45, ALogP 4.09, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccccn1
InChIKey: QFORJOQLCRHFAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Activity at rat mGluR4 receptor expressed in HEK293 cells assessed as effect on thallium flux
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 242.23, ALogP 2.06, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)c2ccccn2)cc1Cl
InChIKey: PVSOSEFQZZHTGM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  738 nM (pChEMBL 6.131999969482422)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: OGIFZSUIVPCFBC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 504.49, ALogP 4.06, HBA 6, HBD 3, PSA 127.31, QED 0.35
Compound (SMILES): C[C@H](C1CC1)n1cc(C#N)nc(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c1=O
InChIKey: HFOGATFZPRRZIY-MRVPVSSYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 417.22, ALogP 5.16, HBA 5, HBD 1, PSA 70.71, QED 0.75
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5cncnc54)c3)cc(C(F)(F)F)c2)cn1
InChIKey: LNPOXTZTOXVGTM-AATRIKPKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 503.49, ALogP 5.53, HBA 7, HBD 1, PSA 90.52, QED 0.34
Compound (SMILES): O=C(N1CCC2(C=Cc3ccccc32)CC1)C1(c2ccc(Cl)cc2)CC1
InChIKey: JSKAMOBWWOZGES-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 363.89, ALogP 4.96, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccno1
InChIKey: UUHVRJUKMHUDDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.08, ALogP 3.23, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): COC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O
InChIKey: DLFAZPBXJQLULP-OAHLLOKOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 377.87, ALogP 3.86, HBA 6, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): O=C(N1CCC2(CCCCC2)C1)C1(c2ccccn2)CC1
InChIKey: CBXLCLALAXQGRZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli by HTRF assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 284.4, ALogP 3.3, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): NCc1ccc(Nc2nnc(Nc3ccc(C4=NCCN4)cc3)c3ccccc23)cc1
InChIKey: DQOOPKPLAFDHEQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 409.5, ALogP 3.93, HBA 7, HBD 4, PSA 100.25, QED 0.39
Compound (SMILES): CC[C@H](C1CC1)n1cc(Cl)nc(Nc2ccc(Cl)cc2)c1=O
InChIKey: DHXPMGUJMRXGRS-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 338.24, ALogP 4.65, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): CC[C@H](C1CC1)n1cc(Cl)nc(Nc2ccc(C)cc2C)c1=O
InChIKey: JJVYIIRLCMXUQJ-OAHLLOKOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 331.85, ALogP 4.62, HBA 4, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): CC[C@H](C1CC1)n1cc(Cl)nc(Nc2c(C)cc(OC)cc2C)c1=O
InChIKey: PHDMYFXOPRZSPM-OAHLLOKOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 361.87, ALogP 4.63, HBA 5, HBD 1, PSA 56.15, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(S(=O)(=O)O)o2)cc1
InChIKey: DQGZMLNXTMMONM-OQLLNIDSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 358.4, ALogP 0.84, HBA 6, HBD 2, PSA 140.03, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2C)cc1
InChIKey: RWENIGNIQPVFGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.55, ALogP 3.11, HBA 8, HBD 2, PSA 107.37, QED 0.3
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)o1
InChIKey: CLEYUUPWDKQMML-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.31, ALogP 5.51, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OCc3ccccc3)cc2C)c1=O
InChIKey: UOYOEDPYDZLMAS-NRFANRHFSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.97, ALogP 5.43, HBA 6, HBD 1, PSA 65.38, QED 0.47
Compound (SMILES): CC[C@H](C1CC1)n1cc(Cl)nc(N(CC)c2c(C)cc(C)cc2C)c1=O
InChIKey: YTQGVLORWZYCFL-QGZVFWFLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 373.93, ALogP 5.34, HBA 4, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): O=C(O)c1cccc(CNCc2ccccc2)c1
InChIKey: GBUZVDXRKNCHEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 241.29, ALogP 2.67, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CC[C@]13CN(C)C[C@H]1CC[C@@H]23
InChIKey: JYKIJLKCUNQHFV-COXVUDFISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 257.38, ALogP 3.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CN(C)CCCOc1ccc(CCNC(=O)c2ccc[nH]2)cc1Br
InChIKey: GBYFCAGWTKHNJS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 394.31, ALogP 3.08, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): CN(C)CCOc1ccc(CCNC(=O)c2ccc[nH]2)cc1Br
InChIKey: KEIQOYLTHANCMC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 380.29, ALogP 2.69, HBA 3, HBD 2, PSA 57.36, QED 0.74
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCOCC2)c(Br)c1)c1ccc[nH]1
InChIKey: LBPXCFXJMFFPKM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 422.32, ALogP 2.46, HBA 4, HBD 2, PSA 66.59, QED 0.69
Compound (SMILES): N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCc1ccc(I)cc1
InChIKey: FXIFIPWAIHGCFX-NJNVJITKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 473.44, ALogP 4.97, HBA 3, HBD 3, PSA 66.48, QED 0.19
Compound (SMILES): Cl.O=c1n(C[C@H](O)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
InChIKey: ZCNKPALYFZNAFQ-ZCDMFCAKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 425.57, ALogP 2.62, HBA 6, HBD 2, PSA 70.63, QED 0.75
Compound (SMILES): CN(C(=O)Nc1ccccc1C(=O)O)C1CCCCC1
InChIKey: BLIMLAYCRDDOSE-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 276.34, ALogP 3.18, HBA 2, HBD 2, PSA 69.64, QED 0.89
Compound (SMILES): CN(C)CCCOc1ccc(CCNC(=O)c2cccn2C)cc1Br
InChIKey: QITHZBODGRJJHI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 408.34, ALogP 3.09, HBA 4, HBD 1, PSA 46.5, QED 0.65
Compound (SMILES): O=[N+]([O-])O[C@H]1CC/C=C\CC[C@@H]1O
InChIKey: REBYIDFAUZAPBV-BNPBDYDZSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 187.19, ALogP 1.05, HBA 4, HBD 1, PSA 72.6, QED 0.4
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC)cc13)N(C)S(=O)(=O)C2
InChIKey: POGMNGBOVVGHGD-RBBKRZOGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 470.6, ALogP 1.86, HBA 6, HBD 3, PSA 103.67, QED 0.47
Compound (SMILES): Cc1cc(-c2ncc(C)n2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: BZPSIAUYWXREOW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.31, ALogP 5.53, HBA 5, HBD 0, PSA 52.83, QED 0.44
Compound (SMILES): CN1CCCC(COc2ccc(CCNC(=O)c3cccn3C)cc2Br)C1
InChIKey: KQZMWZKPXWBEHF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 434.38, ALogP 3.48, HBA 4, HBD 1, PSA 46.5, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2ccc(Cl)cc2Cl)cn3CC)CC1
InChIKey: XYXRKXIPTLHUGH-UHFFFAOYSA-N
Target: Glycoprotein G (SINGLE PROTEIN), Henipavirus nipahense
UniProt: Q9IH62
Assay: Inhibition of Nipah virus glycoprotein G/F-mediated cell-cell fusion expressed in african green monkey Vero cells after 24 hrs relative to untreated control
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 549.43, ALogP 4.68, HBA 6, HBD 1, PSA 83.88, QED 0.48
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: KZUVKKKAWIAJFL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.28, ALogP 5.22, HBA 5, HBD 0, PSA 52.83, QED 0.47
Compound (SMILES): Cc1cc(-c2cn[nH]c2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: SWPWUPDWFUJOSS-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 399.28, ALogP 5.52, HBA 4, HBD 1, PSA 63.69, QED 0.49
Compound (SMILES): CCC(CC)Cn1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O
InChIKey: GEHKWONZLDREOE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 363.89, ALogP 4.7, HBA 5, HBD 1, PSA 56.15, QED 0.77
Compound (SMILES): CC(C)N1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: MMWVEAWQNYFYOU-IRLDBZIGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 331.46, ALogP 4.14, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CCCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: TWIZVLLSPWGXFD-IRLDBZIGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 331.46, ALogP 4.15, HBA 3, HBD 0, PSA 30.27, QED 0.84
Compound (SMILES): CCCCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: AVRQZFFARCUFNZ-GGAORHGYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 345.49, ALogP 4.54, HBA 3, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): CN(C)CCCOc1ccc(CCNC(=O)c2ccc(Br)o2)cc1Br
InChIKey: DLTUZZBCTUXBNM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 474.19, ALogP 4.11, HBA 4, HBD 1, PSA 54.71, QED 0.56
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCOCC2)c(Br)c1)c1ccc(Br)o1
InChIKey: FPZAHLITGCYAKP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 502.2, ALogP 3.49, HBA 5, HBD 1, PSA 63.94, QED 0.6
Compound (SMILES): C=CCN1[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC)=C(O)C(C(=O)OCC)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIKey: AUPLBCVICPSTAQ-FALYVICWSA-N
Target: Glycoprotein G (SINGLE PROTEIN), Henipavirus nipahense
UniProt: Q9IH62
Assay: Inhibition of Nipah virus glycoprotein G/F-mediated cell-cell fusion expressed in african green monkey Vero cells after 24 hrs relative to untreated control
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 525.51, ALogP 4.34, HBA 10, HBD 1, PSA 162.35, QED 0.2
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCc2cn(CCOCCOCCOCCOCCNC(=O)COc3ccc(-c4c5nc(c(-c6ccc(OCC(=O)NCCOCCOCCOCCOCCn7cc(CNC(=O)O[C@@H]([C@@H]8OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]8NC(C)=O)[C@H](O)CO)nn7)cc6)c6ccc([nH]6)c(-c6ccc(OCC(=O)NCCOCCOCCOCCOCCn7cc(CNC(=O)O[C@@H]([C@@H]8OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]8NC(C)=O)[C@@H](O)CO)nn7)cc6)c6nc(c(-c7ccc(OCC(=O)NCCOCCOCCOCCOCCn8cc(CNC(=O)O[C@@H]([C@@H]9OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]9NC(C)=O)[C@H](O)CO)nn8)cc7)c7ccc4[nH]7)C=C6)C=C5)cc3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: OHQSOYWBSNIREF-IZLVFUDSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/WSN/1933 H1N1 neuraminidase using NA-STAR substrate after 15 mins incubation at room temperature by fluorescent assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 3541.62
Compound (SMILES): Cc1cc(-c2nccs2)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: ZTDVUXHFASSXCX-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 402.31, ALogP 5.95, HBA 5, HBD 0, PSA 47.9, QED 0.42
Compound (SMILES): Cc1cc(-c2scnc2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: VJTPNHKRGZLNMU-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.33, ALogP 6.26, HBA 5, HBD 0, PSA 47.9, QED 0.39
Compound (SMILES): CN1CCCC(COc2ccc(CCNC(=O)c3ccc(Br)o3)cc2Br)C1
InChIKey: GALIMZYQAGRPHT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 500.23, ALogP 4.5, HBA 4, HBD 1, PSA 54.71, QED 0.61
Compound (SMILES): CC1CCCN1CCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br
InChIKey: VLJYRARAGISBAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 516.3, ALogP 5.11, HBA 4, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): COc1cccc(Cn2c(Nc3ccc(S(N)(=O)=O)cc3)nc3cc(C(N)=O)ccc32)c1OC
InChIKey: RPCHBCSSYSNRNY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.53, ALogP 2.59, HBA 8, HBD 3, PSA 151.56, QED 0.35
Compound (SMILES): N[C@@H](CNC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: SZXMTYLWMWJTJM-RYUDHWBXSA-N
Target: Glyoxalase I (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P50107
Assay: Inhibition of yeast glyoxalase 1
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 477.34, ALogP -0.04, HBA 6, HBD 6, PSA 170.85, QED 0.26
Compound (SMILES): CC(C)C(Oc1cccc2ccccc12)c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: YHDPGENACAQCGU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 377.88, ALogP 5.85, HBA 4, HBD 0, PSA 39.94, QED 0.44
Compound (SMILES): NC(=O)Cn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIKey: UDKLDLMPRXYJPF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 405.24, ALogP 3.08, HBA 4, HBD 2, PSA 102.39, QED 0.68
Compound (SMILES): O=C(O)c1c[nH]c2ccc(Cc3cccc(Cl)c3Cl)cc2c1=O
InChIKey: VFBFHVPWOFQVNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 348.18, ALogP 4.12, HBA 2, HBD 2, PSA 70.16, QED 0.75
Compound (SMILES): Cn1cc(C(=O)C(=O)O)c(=O)c2cc(Cc3ccccc3)ccc21
InChIKey: RDNOXXCJSYSNJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.33, ALogP 2.4, HBA 4, HBD 1, PSA 76.37, QED 0.59
Compound (SMILES): CN1C[C@H]2CCN(c3ccc4cc(Br)ccc4c3)[C@H]2C1
InChIKey: FJTFXYXTBVCQSP-PBHICJAKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 331.26, ALogP 3.74, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CCC(=O)c1ccc(O)cc1O
InChIKey: LLBBBYLDTDJMNU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 570000 nM (pChEMBL 3.240000009536743)
Descriptors: MW 166.18, ALogP 1.69, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): C[C@@H](Oc1ccnc2ccccc12)c1cn(-c2ccc(C#N)c(Cl)c2)nn1
InChIKey: NNDZRDCPXPHYAW-CYBMUJFWSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 375.82, ALogP 4.48, HBA 6, HBD 0, PSA 76.62, QED 0.53
Compound (SMILES): NC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: RJWSXGGITLJOLZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 2.22, HBA 2, HBD 2, PSA 75.95, QED 0.77
Compound (SMILES): CC(Oc1cc[n+]([O-])c2ccccc12)c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: SVKHERCOWKMPQO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 366.81, ALogP 3.85, HBA 5, HBD 0, PSA 66.88, QED 0.41
Compound (SMILES): O=C(O)c1cn(CCO)c2c(F)cc(Cc3cccc(Cl)c3Cl)cc2c1=O
InChIKey: KCYXSYRXHHMSBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 410.23, ALogP 3.73, HBA 4, HBD 2, PSA 79.53, QED 0.67
Compound (SMILES): CC(C)(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIKey: FGDKSWTXAWITSZ-LJQANCHMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 431.89, ALogP 4.66, HBA 4, HBD 2, PSA 79.53, QED 0.62
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(OC4CCN(CC)C4)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: MAAXOLHHGIZKTM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 480.42, ALogP 4.47, HBA 7, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C1CCCCC1
InChIKey: YCXPLDJNCNAIOP-JOCHJYFZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 487.96, ALogP 5.21, HBA 5, HBD 2, PSA 88.76, QED 0.48
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSCCNC(=S)NCCCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIKey: ZFJYUNZJAMJROA-KDDWTLEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1635.96
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: LBKCSOUMADYGHM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 394.45, ALogP 2.2, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): CCCCOc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: HZTQDRLCDGHQSA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 436.53, ALogP 3.37, HBA 6, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WVAIZSKMOMDPIT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 380.42, ALogP 2.32, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): CCc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1
InChIKey: KJDPTHLLJDQIMT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 2.81, HBA 6, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1cccc(I)c1
InChIKey: OYAAQEKGWVMSOC-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH-mediated hydrolysis of [3H]AEA
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 519.51, ALogP 8.05, HBA 1, HBD 1, PSA 29.1, QED 0.13
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1I
InChIKey: KWKOTMUMWYHXIT-HZJYTTRNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH-mediated hydrolysis of [3H]AEA
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 495.49, ALogP 7.72, HBA 1, HBD 1, PSA 29.1, QED 0.14
Compound (SMILES): CC(C)=CCNC(=N)NCCCCNC(=N)NCC=C(C)C
InChIKey: OYAVKOOKXIIYLX-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 308.47, ALogP 1.93, HBA 2, HBD 6, PSA 95.82, QED 0.17
Compound (SMILES): NCc1ccc(-c2cccs2)cc1
InChIKey: YKNLMMDEWQZCLJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE
Measurement: IC50 = 106000 nM (pChEMBL 3.9800000190734863)
Descriptors: MW 189.28, ALogP 2.87, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): NCCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIKey: DWJZYCRBKJQBIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 391.25, ALogP 3.56, HBA 4, HBD 2, PSA 85.32, QED 0.7
Compound (SMILES): Fc1ccc2[nH]ccc2c1
InChIKey: ODFFPRGJZRXNHZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 135.14, ALogP 2.31, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): O=C(c1ccc(OC[C@H]2CCCN2)cc1)c1ccc(-c2ccsc2)cc1
InChIKey: VUWFJUJWAWMRQN-HXUWFJFHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE
Measurement: IC50 = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 363.48, ALogP 4.78, HBA 4, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1ccc(Cl)cc1
InChIKey: HHNBSZFQIIWTAP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 275.74, ALogP 3.75, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CC(Oc1cccc2ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIKey: OOLFOTWKIOTGJB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 325.8, ALogP 4.9, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CC1(C)C=Cc2cc(/C=C/C(=O)c3ccc(O)cc3O)ccc2O1
InChIKey: TUHJQMZJOMZXJO-XVNBXDOJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 322.36, ALogP 4.18, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): O=C(O)C(=O)N(c1cc([N+](=O)[O-])ccc1C(=O)O)c1cccc2ccc(O)cc12
InChIKey: YRTKOXNCPNSBBI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.31, ALogP 2.9, HBA 6, HBD 3, PSA 158.28, QED 0.34
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: PDPBRBCYPARRBW-XIJSCUBXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 734.83, ALogP 3.53, HBA 8, HBD 6, PSA 219.51, QED 0.08
Compound (SMILES): CCCCCC1CN=C(CCCC/C=C\CCCCCCC(=O)OC)O1
InChIKey: WHVRXIVVBUMCTF-ALCCZGGFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 365.56, ALogP 5.99, HBA 4, HBD 0, PSA 47.89, QED 0.19