lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nnc(-c2onc(O)c2C[C@H](N)C(=O)O)n1
InChIKey: YXLQKZHKWIKJKC-BYPYZUCNSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: In vitro activity at Ionotropic glutamate receptor using cortical wedge assays in rat brain synaptosoma
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 254.21, ALogP -1.47, HBA 9, HBD 3, PSA 153.18, QED 0.59
Compound (SMILES): O=C1C(CCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: PDCMPQONIUTMIY-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 425.31, ALogP 5.54, HBA 2, HBD 0, PSA 40.62, QED 0.5
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)cc1/C=C/C(=O)NO
InChIKey: BJYMCHPKQZHUDX-UTHJXJOOSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 375.22, ALogP 3.2, HBA 4, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): CCCCCCCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: CIOJRKYNUJJCLZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 uM
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.56, ALogP 5.85, HBA 1, HBD 1, PSA 29.1, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: KIFNALNSUOJQPJ-XVRHLUALSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1372.99
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: CHBTZNAADZTZLP-XVRHLUALSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki = 15.87 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1356.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cncn2C)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: JCRBBWBYSVHLIT-PYPSSTHSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1352.57
Compound (SMILES): O=C(OCC#CCN1CC2CC2C1)C(O)(c1ccccc1)c1ccccc1
InChIKey: FFFPBQIUJCFZFA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 361.44, ALogP 2.42, HBA 4, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): COc1ccc(Cc2nc(O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3n2)cc1OC
InChIKey: MYTWFJKBZGMYCS-NQIIRXRSSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 476.58, ALogP 4.23, HBA 8, HBD 2, PSA 102, QED 0.35
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1/C=C/C(=O)NO
InChIKey: DCDINNYICHWGDA-FELDBCONSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 372.42, ALogP 4.11, HBA 4, HBD 2, PSA 71.33, QED 0.3
Compound (SMILES): O=C1N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)C1(CCCCCCc1ccccc1)CCCCCCc1ccccc1
InChIKey: YJJBMNIHQCUFAL-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 641.68, ALogP 10.66, HBA 2, HBD 0, PSA 40.62, QED 0.09
Compound (SMILES): CCC(CC)CC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O
InChIKey: WGQUOLXZCRGUQA-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.33, ALogP 5.73, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CCCCCCCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O
InChIKey: LSBGZRFVJBHCDW-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 419.35, ALogP 6.26, HBA 2, HBD 0, PSA 40.62, QED 0.37
Compound (SMILES): Cc1c[n+](Cc2cccc(-c3cccc(C[n+]4cc(C)c(N)c5ccccc54)c3)c2)c2ccccc2c1N.[Br-].[Br-]
InChIKey: GIYUNIJMQRTNDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.66, ALogP 6.11, HBA 2, HBD 2, PSA 59.8, QED 0.28
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: IKPPIUNQWSRCOZ-WOJGMQOQSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Inhibition of [3H]4-OHT binding to Estrogen-Related Receptor gamma
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.34, ALogP 3.28, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): O=C(NCCc1ccccc1)NC1CCCCC1
InChIKey: YJAMPQZPTKVFIU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 uM
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 246.35, ALogP 2.86, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): C[C@@H](c1cccc(Cl)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: YGQDAIKCTADEOW-USHQGOFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 284.76, ALogP 2.34, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): COc1cccc(C(=O)/C=C/c2cc(/C=C/C(=O)NO)n(C)c2)c1
InChIKey: RHXILNXFMGUMGY-CDJQDVQCSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against maize histone deacetylase 2
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 326.35, ALogP 2.45, HBA 5, HBD 2, PSA 80.56, QED 0.37
Compound (SMILES): C[C@H](CN(C(=O)c1ccc(Cl)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: FXHJZKJQENSKRQ-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro antagonism of 8-OH-DPAT inhibition of forskolin-induced cAMP production in CHO cells expressing 5-HT1A receptor
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 493.01, ALogP 4.36, HBA 6, HBD 0, PSA 58.14, QED 0.51
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C
InChIKey: RZOQNKVXMAFZAI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 in murine J774 cells
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 479.48, ALogP 4.62, HBA 6, HBD 0, PSA 82.44, QED 0.29
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)O)c2C)cc1
InChIKey: HIWNWPOCTOASRP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 in murine J774 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 383.47, ALogP 3.79, HBA 4, HBD 1, PSA 76.37, QED 0.73
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc(F)cc2)cc1/C=C/C(=O)NO
InChIKey: BLURRRKFZRONLD-UTHJXJOOSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.32, ALogP 2.58, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: WLKOCYWYAWBGKY-CPNJWEJPSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Inhibition of [3H]4-OHT binding to Estrogen-Related Receptor gamma
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 311.39, ALogP 3, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)CN1Cc2ccccc2C[C@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: QRIQVBATGIEMJM-IGKIAQTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][Ile5,6]-deltorphin I binding to rat Opioid receptor delta
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 471.6, ALogP 3.19, HBA 4, HBD 3, PSA 95.66, QED 0.49
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JYOUATXRHWNDDW-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human Opioid receptor delta 1 on NxG108CC15 (human neuroglioblastoma) cell membranes by [3H]DPDPE displacement.
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 634.73, ALogP 2.76, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Cl)c1)NC1CCCCC1
InChIKey: WUPWWTKSYQSCFQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 252.74, ALogP 3.79, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COc1ccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1[N+](=O)[O-]
InChIKey: KZRNXNCVTREXNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 436.51, ALogP 3.66, HBA 7, HBD 0, PSA 80.97, QED 0.39
Compound (SMILES): NC(=O)c1sc(-c2ccsc2)cc1N
InChIKey: BMUACLADCKCNKZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta in the presence of 5uM ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 224.31, ALogP 2.16, HBA 4, HBD 2, PSA 69.11, QED 0.82
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: YGDNZEQEQWCWEU-AHKZPQOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 525.65, ALogP 3.11, HBA 5, HBD 2, PSA 89.95, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(CC(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: ZWTFDOKRWKJVER-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 529.64, ALogP 3.35, HBA 7, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(Cc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: WZUCVDGGDSHNQU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 549.63, ALogP 3.5, HBA 7, HBD 2, PSA 103.87, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(CCc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: OCBYWAVDKLDIDI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 563.66, ALogP 3.54, HBA 7, HBD 2, PSA 103.87, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(CCCc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: WOGNSQDLIXXYFU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 577.69, ALogP 3.93, HBA 7, HBD 2, PSA 103.87, QED 0.29
Compound (SMILES): CCNc1nc(NCC)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KAZQGFWXNPUZQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 365.46, ALogP 1.04, HBA 8, HBD 4, PSA 134.92, QED 0.52
Compound (SMILES): CC(C)Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C)n1
InChIKey: ZGKBTKDLBWSEFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 393.52, ALogP 1.81, HBA 8, HBD 4, PSA 134.92, QED 0.51
Compound (SMILES): CC(=O)NCc1cccc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c1
InChIKey: DZXOBHQYCCRRCJ-HSZRJFAPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminomethyl-coumarin) as substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.53, ALogP 3.16, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(=O)(=O)Cc2ccccc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: CGGYRECKAHVGKU-WUFINQPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 521.68, ALogP 3.12, HBA 5, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): CN1CCCC1c1ccc(CCc2ccccc2)nc1
InChIKey: YJFYNYHEHYBROJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity for rat Nicotinic acetylcholine receptor alpha2-beta4
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 266.39, ALogP 3.63, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CCN(CC)c1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N(CC)CC)n1
InChIKey: VODDDBVZPRKIFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 393.52, ALogP 1.96, HBA 8, HBD 2, PSA 117.34, QED 0.66
Compound (SMILES): CCCN(C)c1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N(C)CCC)n1
InChIKey: LRENUDMAQGTQSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 393.52, ALogP 1.96, HBA 8, HBD 2, PSA 117.34, QED 0.66
Compound (SMILES): COc1ccc2c(c1)CC1CNCC2C1
InChIKey: IJGXBJUJDSODSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of IMR32 cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 203.28, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)C[C@H]2C3)c1
InChIKey: KJGRXEJUJKUECU-PGTSUSQTSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Inhibition constant for human Melanin concentrating hormone receptor 2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 497.01, ALogP 4.76, HBA 4, HBD 2, PSA 79.6, QED 0.6
Compound (SMILES): N[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1
InChIKey: WJPYSLNVRNBWAJ-BSRJHKFKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin was determined
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 433.55, ALogP 2.53, HBA 4, HBD 3, PSA 95.66, QED 0.69
Compound (SMILES): NNc1nc(NN)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FSDJLAZOUWTWCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 325.36, ALogP -1.3, HBA 10, HBD 6, PSA 186.96, QED 0.28
Compound (SMILES): Cc1ncc(CO)c(CNc2nc(NCc3ccc(S(N)(=O)=O)cc3)nc(NCc3c(CO)cnc(C)c3O)n2)c1O
InChIKey: BAGJAZBXNDNTKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 597.66, ALogP 1.16, HBA 14, HBD 8, PSA 241.62, QED 0.11
Compound (SMILES): Cc1ncc(CO)c(CNc2nc(NCCc3ccc(S(N)(=O)=O)cc3)nc(NCc3c(CO)cnc(C)c3O)n2)c1O
InChIKey: GSFHDNWJBAEUMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 611.68, ALogP 1.2, HBA 14, HBD 8, PSA 241.62, QED 0.11
Compound (SMILES): CCCNc1nc(NCCC)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: QTLGZLOQBCFENA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 393.52, ALogP 1.82, HBA 8, HBD 4, PSA 134.92, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCNCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: VIJGBSAWWJKQHY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 459.51, ALogP 1.59, HBA 7, HBD 3, PSA 112.66, QED 0.5
Compound (SMILES): CN(C)c1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N(C)C)n1
InChIKey: OMCXNNLRKQYPQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 337.41, ALogP 0.39, HBA 8, HBD 2, PSA 117.34, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCCC(=O)O)n2)cc1
InChIKey: ZHCSUKRMPQMZHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 400.85, ALogP 0.71, HBA 8, HBD 4, PSA 160.19, QED 0.47
Compound (SMILES): CCCNc1nc(NCCC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FBAJDCGFKVNCEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 379.49, ALogP 1.77, HBA 8, HBD 4, PSA 134.92, QED 0.49
Compound (SMILES): CCCN(C)c1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N(C)CCC)n1
InChIKey: YIOKLEKAQKTUKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 421.57, ALogP 1.87, HBA 8, HBD 2, PSA 117.34, QED 0.56
Compound (SMILES): O=C1NCc2c1c1c3ccc(O)cc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: GMSWOSYARKHCHX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.34, ALogP 3.9, HBA 2, HBD 4, PSA 80.91, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1
InChIKey: GCNXTWSMEIQHBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 435.47, ALogP 3.85, HBA 8, HBD 2, PSA 129.32, QED 0.45
Compound (SMILES): Nc1nc(N)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UIXGEOKZLBOUMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 295.33, ALogP -0.7, HBA 8, HBD 4, PSA 162.9, QED 0.57
Compound (SMILES): CC(=O)c1ccc(N2CCN(C3(c4ccc(OCc5cc(C)nc6ccccc56)cc4)C(=O)NC(=O)NC3=O)CC2)cc1
InChIKey: JXUDAYOKNXBKHH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 577.64, ALogP 3.71, HBA 8, HBD 2, PSA 120.94, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(C(=O)C(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NPIWTBAYANSBHN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 543.62, ALogP 2.87, HBA 7, HBD 2, PSA 120.94, QED 0.47
Compound (SMILES): CCCCNc1nc(NCCCC)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: PHDVMNGQRDXRTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 421.57, ALogP 2.6, HBA 8, HBD 4, PSA 134.92, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCC(=O)O)n2)cc1
InChIKey: HGULMEYATWWKDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 372.79, ALogP 0.28, HBA 8, HBD 4, PSA 160.19, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(S(C)(=O)=O)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: HEICZDBUMBAABJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 537.6, ALogP 1.26, HBA 8, HBD 2, PSA 138.01, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(C(=O)OC(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: MUEJBYPIDLKGKN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 559.62, ALogP 3.24, HBA 8, HBD 2, PSA 130.17, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccc(C)cc4)[nH]c3c2=O)CC1
InChIKey: AGKWUSSOLCJWPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatum
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.55, ALogP 2.82, HBA 6, HBD 2, PSA 86.36, QED 0.46
Compound (SMILES): CN(C(=O)Cc1ccc(NS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: FLYRXCNXLCRKKO-LEWJYISDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 431.56, ALogP 1.87, HBA 5, HBD 2, PSA 89.95, QED 0.67
Compound (SMILES): COc1ccc(-c2cc3[nH]c(=O)n(CCCN4CCN(c5ccccc5OC)CC4)c(=O)c3[nH]2)cc1
InChIKey: NSXWXRWMWCJXJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatum
Measurement: Ki = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 489.58, ALogP 2.91, HBA 7, HBD 2, PSA 95.59, QED 0.4
Compound (SMILES): CN(C(=O)Cc1ccccc1CNS(C)(=O)=O)[C@H](CN1CCCC1)c1ccccc1
InChIKey: PFHDARYVMUYSDL-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.59, ALogP 2.57, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CN(C(=O)Cc1ccc(CCCNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: RBRBCXNJRWVVGC-BJKOFHAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 473.64, ALogP 1.98, HBA 5, HBD 2, PSA 89.95, QED 0.49
Compound (SMILES): CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
InChIKey: MXRZMCQXMYYJTF-LZYBPNLTSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  3870 nM (pChEMBL 5.4120001792907715)
Descriptors: MW 442.86, ALogP 5.31, HBA 6, HBD 2, PSA 136.93, QED 0.56
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2cnccc21
InChIKey: YOVRRAIKWUSKHH-ZZHFZYNASA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity against kallikrein
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 476.96, ALogP 2.72, HBA 5, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(N)(=O)=O)cc3)cc2)OC1(C)C
InChIKey: MWDCIUYVUQDVQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human recombinant carbonic anhydrase IX catalytic domain
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.36
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C)(CC)C(=O)O
InChIKey: JJPUBDOPZUUOMU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human Peroxisome proliferator activated receptor alpha in Gal4 transactivation assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 387.4, ALogP 5.38, HBA 4, HBD 1, PSA 72.56, QED 0.66
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1OC(C)(C)C(=O)O
InChIKey: AMJNHPNJKQXGKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human Peroxisome proliferator activated receptor alpha in Gal4 transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 320.43, ALogP 4.43, HBA 3, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3Cl)[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: FMDAKEXJKXHJKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatum
Measurement: Ki = 27.79 nM (pChEMBL 7.559999942779541)
Descriptors: MW 484.39, ALogP 3.81, HBA 5, HBD 2, PSA 77.13, QED 0.45
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: QJWIKMKAGFNAJH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of mitogen and stress-activated protein kinase-1(MSK-1 kinase)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 3.57, HBA 8, HBD 2, PSA 92.15, QED 0.58
Compound (SMILES): CC1(C)OB(c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)OC1(C)C
InChIKey: BFGGBMLQRBHNKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human recombinant carbonic anhydrase IX catalytic domain
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 416.31
Compound (SMILES): O=C(O)CC[C@H](CP(=O)(O)O)C(=O)O
InChIKey: ISEYJGQFXSTPMQ-SCSAIBSYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of GCPII (unknown origin) expressed in DU-145 cells after 2 hrs by Amplex red reagent based fluorescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 226.12, ALogP -0.27, HBA 3, HBD 4, PSA 132.13, QED 0.46
Compound (SMILES): CC(C)S(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: QHKVIUNOCQLNNO-BJKOFHAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 473.64, ALogP 2.32, HBA 5, HBD 2, PSA 89.95, QED 0.55
Compound (SMILES): CN1CCN(CCCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1
InChIKey: CANLJIAXOLJPQR-ONDZYYNLSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Inhibition constant for human Melanin concentrating hormone receptor 2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 557.64, ALogP 5.7, HBA 4, HBD 1, PSA 62.61, QED 0.33
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21
InChIKey: NQPPPAJKEZYMMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 493.54, ALogP 5.21, HBA 6, HBD 2, PSA 106.66, QED 0.35
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: XVSUOCNNMBYUKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.49, ALogP 3.06, HBA 7, HBD 2, PSA 75.08, QED 0.71
Compound (SMILES): CC1(C)OB(c2ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)OC1(C)C
InChIKey: QCMRLXGPAVYMQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human recombinant carbonic anhydrase IX catalytic domain
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 410.29
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: NLJSDKXZHNIGBT-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.59, ALogP 2.57, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIKey: YQXCVAGCMNFUMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase Y181C mutant
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 451.38, ALogP 5.5, HBA 6, HBD 1, PSA 83.03, QED 0.51
Compound (SMILES): Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: MVPVFNYLHBJBHV-XLIONFOSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 466.53, ALogP 2.37, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: CWBVJJZJNOSACP-BEFAXECRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of trypsin-activated recombinant human collagenase 1 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured after 20 mins by fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 486.95, ALogP 2.71, HBA 6, HBD 3, PSA 116.17, QED 0.43
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(N)(=O)=O)cc3Cl)cc2)OC1(C)C
InChIKey: HQQQTWBDMDUJEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human recombinant carbonic anhydrase IX catalytic domain
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 467.81
Compound (SMILES): Cc1c(I)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: XUPHGISRHZLRHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 530.41, ALogP 3.97, HBA 7, HBD 2, PSA 75.08, QED 0.5
Compound (SMILES): CC(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)cc1
InChIKey: NKSBRGGYTJJURD-HSZRJFAPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminomethyl-coumarin) as substrate
Measurement: IC50 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.53, ALogP 3.16, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CN(CCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1nsc2nccn12
InChIKey: KVEWIDVUDOCYLN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibitory concentration against guinea pig liver transglutaminase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 438.54, ALogP 2.67, HBA 9, HBD 1, PSA 122.74, QED 0.28
Compound (SMILES): CCCc1cc2c(OC)noc2c(CCC)c1OC(C)(C)C(=O)O
InChIKey: OOLAPGQQNIFHGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human Peroxisome proliferator activated receptor alpha in Gal4 transactivation assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 335.4, ALogP 3.98, HBA 5, HBD 1, PSA 81.79, QED 0.79
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C1CCCC1
InChIKey: CRHANWDVZFVLRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 389.5, ALogP 4.64, HBA 6, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(Cl)cc3)[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: DMQPHRQAXQYLGW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.39, ALogP 3.81, HBA 5, HBD 2, PSA 77.13, QED 0.45
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(=O)(=O)Cc2cccs2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: ICXBFICRTSSMNH-AZGAKELHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 1062 nM (pChEMBL 5.96999979019165)
Descriptors: MW 527.71, ALogP 3.18, HBA 6, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2cc(Cl)ccc2-c2ncccc21
InChIKey: JOISFXBHQMBJET-CHQVSRGASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against serine protease trypsin
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 511.41, ALogP 3.37, HBA 5, HBD 3, PSA 108.55, QED 0.49
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C)C(=O)O
InChIKey: FQVCFJZTNNIPMH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human Peroxisome proliferator activated receptor alpha in Gal4 transactivation assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 359.34, ALogP 4.6, HBA 4, HBD 1, PSA 72.56, QED 0.78
Compound (SMILES): CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: HWESTUDJJGQKRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.58, ALogP 3.54, HBA 9, HBD 2, PSA 101.38, QED 0.52
Compound (SMILES): CC1(C)OB(c2ccc(NS(N)(=O)=O)cc2)OC1(C)C
InChIKey: YQWUJQMJCQBCRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human recombinant carbonic anhydrase IX catalytic domain
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 298.17
Compound (SMILES): CC1(C)OB(c2ccc(OS(N)(=O)=O)cc2)OC1(C)C
InChIKey: XUWDBCWSBALVIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human recombinant carbonic anhydrase IX catalytic domain
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 299.16
Compound (SMILES): CCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: VLUBSONQHCTUPR-XZOQPEGZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory constant against human Opioid receptor delta 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 459.61, ALogP 1.93, HBA 5, HBD 2, PSA 89.95, QED 0.57
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: NTQUCCVMCHSPRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using GST-fused pRb (792 to 928) as substrate preincubated for 2 mins followed by [gamma-32P]-ATP addition measured after 15 mins by beta plate counting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.41, ALogP 4.13, HBA 7, HBD 2, PSA 75.08, QED 0.58
Compound (SMILES): O=c1[nH]c2cc[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: SZUAWSHWOGGCTK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatum
Measurement: Ki = 322.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 373.84, ALogP 1.49, HBA 5, HBD 2, PSA 77.13, QED 0.73
Compound (SMILES): CC1(C)OB(c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)OC1(C)C
InChIKey: WFQPSZZETFJVHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human recombinant carbonic anhydrase IX catalytic domain
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 402.28
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3nccc4ccccc34)cc2)[C@H]1C(=O)NO
InChIKey: XVBKVNVPXQZYQF-VGSWGCGISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.56, ALogP 2.47, HBA 7, HBD 3, PSA 129.06, QED 0.36
Compound (SMILES): CN(C(=O)Cc1ccc(CCNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: KTAVXLZYDREVGZ-XZOQPEGZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 459.61, ALogP 1.59, HBA 5, HBD 2, PSA 89.95, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc3[nH]c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)c3[nH]2)cc1
InChIKey: DSHAQKQNBSNNEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.97, ALogP 3.47, HBA 5, HBD 2, PSA 77.13, QED 0.47
Compound (SMILES): CN(C(=O)Cc1cccc(CNS(C)(=O)=O)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: XFSTYCGZQPEHNM-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 429.59, ALogP 2.57, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CN(C(=O)Cc1ccc2c(c1)CN(S(C)(=O)=O)C2)[C@H](CN1CCCC1)c1ccccc1
InChIKey: IOMBTJHDNAUCSO-HSZRJFAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 441.6, ALogP 2.8, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): O=C(O)CN(CCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1nsc2nccn12
InChIKey: NCXBWLQKBKSTHD-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibitory concentration against guinea pig liver transglutaminase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 482.54, ALogP 2.13, HBA 10, HBD 2, PSA 160.04, QED 0.21
Compound (SMILES): O=C(/C=C/c1nc2ccccc2[nH]1)c1c(O)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: SBOKKVUBLNZTCT-OUKQBFOZSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 425.88, ALogP 6.03, HBA 4, HBD 2, PSA 78.87, QED 0.27
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(N)(=O)=O)cc3Br)cc2)OC1(C)C
InChIKey: XAEALTQLRVNHKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human recombinant carbonic anhydrase IX catalytic domain
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 512.26
Compound (SMILES): CC(=O)CSc1n[n+]2c(C)csc2s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VDKILYNGSUZCJQ-UHFFFAOYSA-M
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibitory concentration against guinea pig liver transglutaminase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 245.37, ALogP 1.93, HBA 5, HBD 0, PSA 34.06, QED 0.61
Compound (SMILES): CC1(C)OB(c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)OC1(C)C
InChIKey: DGPSUGQAZOKOET-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human recombinant carbonic anhydrase IX catalytic domain
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 430.34
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C)(C)C(=O)O
InChIKey: RUIWUDJYVYEUJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human Peroxisome proliferator activated receptor alpha in Gal4 transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 373.37, ALogP 4.99, HBA 4, HBD 1, PSA 72.56, QED 0.74
Compound (SMILES): CCCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: NUBPKIDPDKOTSM-BJKOFHAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 473.64, ALogP 2.32, HBA 5, HBD 2, PSA 89.95, QED 0.52
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIKey: KROKICGNSBBBTA-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.55, ALogP 3.71, HBA 7, HBD 1, PSA 66.29, QED 0.7
Compound (SMILES): O=C(O)c1cc(Cl)ccc1O
InChIKey: NKBASRXWGAGQDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity by uncompetitive Lineweaver-Burke plot
Measurement: Ki = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 172.57, ALogP 1.74, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccc(Cl)cc4)[nH]c3c2=O)CC1
InChIKey: MOIUZUKSUMOMKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatum
Measurement: Ki = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 479.97, ALogP 3.17, HBA 6, HBD 2, PSA 86.36, QED 0.44
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)/C=C/c2ccccc2)[C@H]1C(=O)O
InChIKey: KUBGBPOSXKHQAN-VFZNBBLXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 304.3, ALogP 0.04, HBA 4, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: GOTATFFBYNVNIS-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 328.32, ALogP 0.79, HBA 4, HBD 3, PSA 106.94, QED 0.77