lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCN(C)CCN2CCN(c3cccc(Cl)c3)C2=O)cc1OC
InChIKey: IAUZWUKARUVEJL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 417.94, ALogP 3.77, HBA 4, HBD 0, PSA 45.25, QED 0.62
Compound (SMILES): O=C(CN1CC2CCC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: ZXGFYYVWZKFRAD-SNCIIYAQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 30 mins by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.54, ALogP 3.34, HBA 5, HBD 3, PSA 103.43, QED 0.53
Compound (SMILES): CN(CCN1CCN(c2cccc(Cl)c2)C1=O)Cc1cc2ccccc2s1
InChIKey: LOCFLSUOTBZXEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.95, ALogP 4.93, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): C[C@@H]1CN(C(=O)Oc2ccc(Br)cc2)C[C@H](C)N1
InChIKey: KQGFUXLWVVOQMR-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 313.19, ALogP 2.63, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(c1ccccc1)c1ccc(OC(=O)N2CCN3CCC2CC3)cc1
InChIKey: AZSLHJRBOOKPRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 350.42, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): O=C(Oc1ccc(Oc2ccccc2)cc1)N1CCN2CCC1CC2
InChIKey: QAUSYNLQLSUQSO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 338.41, ALogP 3.76, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): O=C(Oc1ccc(-c2ccccn2)cc1)N1CCN2CCC1CC2
InChIKey: WZGDWVWFTZAOFG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 323.4, ALogP 3.03, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): O=C(Oc1ccc(-c2cccnc2)cc1)N1CCN2CCC1CC2
InChIKey: WXLWZHOKCOKCSK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 323.4, ALogP 3.03, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): Cc1cc(OC(=O)N2CCN3CCC2CC3)ccc1Br
InChIKey: PVGRYELUCCPKOT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.23, ALogP 3.04, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(CCCc1cccs1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: PJQZUYRLSTYAAU-INIZCTEOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 677.7 nM (pChEMBL 6.170000076293945)
Descriptors: MW 345.42, ALogP 3.24, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): O=C1N=C(Nc2cccc(Cl)c2Cl)S/C1=C\C=C\c1ccco1
InChIKey: DXGAWSVYXFIDIV-HVJVFFGMSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 365.24, ALogP 5.23, HBA 4, HBD 1, PSA 54.6, QED 0.76
Compound (SMILES): CC(=C/c1ccccc1)/C=C1\SC(Nc2cccc(Cl)c2)=NC1=O
InChIKey: QZVKWPAHBBJEBY-VHDJGTGISA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.86, ALogP 5.37, HBA 3, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)/C=C/c1cnc2ccccc2c1
InChIKey: XROFVTPRFZVYMN-CMDGGOBGSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 30590 nM (pChEMBL 4.510000228881836)
Descriptors: MW 239.32, ALogP 3.86, HBA 2, HBD 0, PSA 29.96, QED 0.74
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)c1ccc(C#N)cn1
InChIKey: XEFAKHLQYOJTSO-SJORKVTESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 431.46, ALogP 2.76, HBA 5, HBD 1, PSA 86.25, QED 0.68
Compound (SMILES): CC(=C/c1ccccc1)/C=C1\SC(Nc2ccc(C)c(C)c2)=NC1=O
InChIKey: GBYGLZPVJFPIGF-FLJQVKMMSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 348.47, ALogP 5.33, HBA 3, HBD 1, PSA 41.46, QED 0.76
Compound (SMILES): O=C1N=C(Nc2cccc(O)c2)S/C1=C\c1cccs1
InChIKey: WHFDBPPIYLHAHF-WQLSENKSSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.38, ALogP 3.54, HBA 5, HBD 2, PSA 61.69, QED 0.83
Compound (SMILES): COc1cccc(CSc2nnc(Cc3csc(Nc4cccc(Cl)c4)n3)o2)c1
InChIKey: SNRVRVYFVJRCQM-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 444.97, ALogP 5.81, HBA 8, HBD 1, PSA 73.07, QED 0.34
Compound (SMILES): O=C(O)c1ccccc1C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: JLSQZICREOKKAN-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 337.38, ALogP 3.12, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): O=C(C1CC1c1ccc(N2CCOCC2)nc1)C12CC3CC(CC(C3)C1)C2
InChIKey: SUCUNCCEKWWUHL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 366.51, ALogP 3.81, HBA 4, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1nccc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F
InChIKey: CFVLTHWWHSQOCF-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 461.41, ALogP 3.28, HBA 5, HBD 2, PSA 84.14, QED 0.49
Compound (SMILES): O=C(CCCC[C@@H]1SCC2NC(=O)NC21)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: BNDODEIOIJJVAR-LPMVOBIJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 6878 nM (pChEMBL 5.159999847412109)
Descriptors: MW 419.5, ALogP 1.88, HBA 5, HBD 4, PSA 116.76, QED 0.4
Compound (SMILES): O=C(CCCC[C@@H]1SCC2NC(=O)NC21)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: FSLBQBSAMSNNCR-LPMVOBIJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 6251 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.5, ALogP 1.88, HBA 5, HBD 4, PSA 116.76, QED 0.4
Compound (SMILES): CCCN(C(=O)Cc1ccccc1OC)c1nnc(-c2ccc(OC)cc2)s1
InChIKey: NTIDDHDYECNRFW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.5, ALogP 4.21, HBA 6, HBD 0, PSA 64.55, QED 0.57
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: UEHILKCNLIKLEV-LXABABOZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1075.25
Compound (SMILES): CC(Oc1ccc2c(c1)oc(=O)c1ccccc12)c1ccccc1
InChIKey: USIQBZCKWWHMJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.36, ALogP 5.09, HBA 3, HBD 0, PSA 39.44, QED 0.39
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1(F)F)Cc1cc(F)c(F)cc1F
InChIKey: BPYBIFFHCOQDPW-OJRHAOMCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 419.39, ALogP 2.13, HBA 3, HBD 2, PSA 75.43, QED 0.53
Compound (SMILES): Cc1ccccc1-c1nnc(SCC(=O)c2ccccc2F)o1
InChIKey: ZRNGVNKTHOGIBS-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A1
Measurement: Ki = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 328.37, ALogP 4.16, HBA 5, HBD 0, PSA 55.99, QED 0.52
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccco2)cc1
InChIKey: GMVRHXSZVVFAHD-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 407.45, ALogP 4.22, HBA 8, HBD 2, PSA 101.38, QED 0.28
Compound (SMILES): N[C@H]1Cn2c(nc3ccccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: OUCFPSOEIIVRIL-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 317.31, ALogP 3.12, HBA 3, HBD 1, PSA 43.84, QED 0.7
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: SLIQHNSLSSDALW-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 425.37, ALogP 2.42, HBA 3, HBD 2, PSA 75.43, QED 0.52
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: KUDFNAMEWORXOZ-UWALROLSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Agonist activity at rat ORL1 receptor expressed in african green monkey COS7 cells assessed as stimulation of [35S]GTPgammaS binding by radioligand receptor-binding assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1967.23
Compound (SMILES): O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1
InChIKey: XZTIPEJXNTWQCR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.47, ALogP 4.64, HBA 7, HBD 0, PSA 66.24, QED 0.34
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(C)C
InChIKey: LJFJRWMOMVPQNG-CABCVRRESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.48, ALogP 2.86, HBA 3, HBD 1, PSA 66.64, QED 0.73
Compound (SMILES): CC(CC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: JEPMPPZEWSYCGJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 282.34, ALogP 3.83, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CCCc1ccc(C(=O)N2CCN(c3cc(Oc4ccc(CC(C)(Oc5ccccc5)C(=O)O)cc4)nc(N)n3)CC2)cc1
InChIKey: DKQQDZJONQWLFF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse liver microsome 11betaHSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 595.7, ALogP 5.23, HBA 8, HBD 2, PSA 131.11, QED 0.24
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4ccc(OC)nc4)CC3)C(C)(C)C2)cc1
InChIKey: ZMLLGYNPXKUHEX-ICTSCBFQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 555.76, ALogP 6.55, HBA 5, HBD 1, PSA 63.69, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc(Cn3ccnc3)cc2)cc1
InChIKey: KJQOBFSQGDEABN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 100.9 nM (pChEMBL 7)
Descriptors: MW 344.39, ALogP 2.71, HBA 6, HBD 0, PSA 70.42, QED 0.64
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(OCc3cccc(Cl)c3)cc(O)c12
InChIKey: BIVPHUOIFUDUSK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus helicase assessed as duplex-DNA unwinding by FRET based assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 426.81, ALogP 4.51, HBA 7, HBD 4, PSA 120.36, QED 0.35
Compound (SMILES): N#Cc1cccc(COc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)c1
InChIKey: JBMZSOUKPAAEJU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus helicase assessed as duplex-DNA unwinding by FRET based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 417.37, ALogP 3.73, HBA 8, HBD 4, PSA 144.15, QED 0.37
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4nnco4)CC3)C(C)(C)C2)cc1
InChIKey: UBYUNVBXEJWFMM-JBBQQGGESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 516.69, ALogP 5.53, HBA 6, HBD 1, PSA 80.49, QED 0.44
Compound (SMILES): O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2cc(OCc3ccc(Cl)cc3)cc(O)c12
InChIKey: ZUVXTKFHFLXGGB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus helicase assessed as duplex-DNA unwinding by FRET based assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 438.82, ALogP 4.83, HBA 7, HBD 2, PSA 98.36, QED 0.47
Compound (SMILES): N#Cc1cccc(COc2cc(O)c3c(=O)c(O)c(-c4ccc5c(c4)OCO5)oc3c2)c1
InChIKey: HUDLJTDCXGYOKM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus helicase assessed as duplex-DNA unwinding by FRET based assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 429.38, ALogP 4.05, HBA 8, HBD 2, PSA 122.15, QED 0.5
Compound (SMILES): O=C(C=C1CCN(C(=O)c2ccccc2O)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: TVBOHVNCFNQWSW-RUZDIDTESA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Inhibition of mouse CCR3
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 487.58, ALogP 4.24, HBA 4, HBD 2, PSA 72.88, QED 0.53
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1C
InChIKey: GMGHNZMCRJINGZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.47, ALogP 3.47, HBA 6, HBD 5, PSA 135.96, QED 0.39
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(N4CCCNC4=O)CC3)C(C)(C)C2)cc1
InChIKey: PHQRACHZVVVZIB-VQFWCGETSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 546.76, ALogP 5.47, HBA 4, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccccn4)cc3)cn12
InChIKey: XOXAHSCHXCKXER-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1 receptor expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 368.44, ALogP 4.83, HBA 4, HBD 1, PSA 59.29, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3ccc4nc(C5CC5)c(C)n4c3)cc2)nc1
InChIKey: MWHABOQEMAKNFX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1 receptor expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 382.47, ALogP 5.14, HBA 4, HBD 1, PSA 59.29, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: HKMZTVMDWMICAE-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1
InChIKey: SWADTMSKMJUFBO-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human muscarinic M4 receptor
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 326.36, ALogP 3.31, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(-c5ccccc5)ccc4c23)C(=O)N1
InChIKey: LVKGEKFNCBTKTM-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 359.45, ALogP 4.66, HBA 4, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(-c5ccncc5)ccc4c23)C(=O)N1
InChIKey: DIJIJDANNOSBAG-LLVKDONJSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 360.44, ALogP 4.06, HBA 5, HBD 2, PSA 66.91, QED 0.54
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: KPFVIZCUVIRVRI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 479.31, ALogP 3.62, HBA 6, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: HVDNBLVCEAGNKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 479.31, ALogP 3.62, HBA 6, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: OFMOVCXIWAQRGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 418.4, ALogP 3, HBA 6, HBD 5, PSA 135.96, QED 0.4
Compound (SMILES): C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UPEZCKBFRMILAV-JMZLNJERSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y1
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: Ki = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 464.64, ALogP 2.74, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): CCCN(C(=O)c1ccccc1SC)[C@H]1CCNC1
InChIKey: BBNHSIZBHGYEBG-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 278.42, ALogP 2.62, HBA 3, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CSc1ccccc1C(=O)N(C1CCCC1)[C@H]1CCNC1
InChIKey: RQCXDPJNIVTCJD-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 304.46, ALogP 3.16, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(-c5ccccc5F)ccc4c23)C(=O)N1
InChIKey: TXYQKEJLINYOCR-LLVKDONJSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 377.44, ALogP 4.8, HBA 4, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: UHOSNPDHOPDPRP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 400.41, ALogP 2.86, HBA 6, HBD 5, PSA 135.96, QED 0.42
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: DEIYFTQMQPDXOT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): Cc1ccncc1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIKey: XXBIBHJGTXHGJL-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.47, ALogP 4.36, HBA 5, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): C[C@@H](N[C@@H]1CC[C@@H](C(=O)N2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)C(C)(C)C1)c1ccc(F)cc1
InChIKey: GVAXSJYBNRKJRZ-USOMCTOXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human serotonin transporter expressed in CHO cell membrane by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 533.73, ALogP 5.85, HBA 3, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): CCCN(C(=O)c1ccccc1C(C)C)[C@H]1CCNC1
InChIKey: PJZPOQITFNSOGK-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 274.41, ALogP 3.02, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCCC(O)CC2)cc1
InChIKey: GHPTYGKGUJYMFW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 311.45, ALogP 2.52, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): COC1(C2CC2)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: GQUJPMOPVZJMPA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 365.54, ALogP 3.95, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1F
InChIKey: WWQRKWSQLQHSQZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 518.49, ALogP 5.17, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): CNCCN(c1ccccc1)c1ccc2[nH]ccc2c1
InChIKey: RIMYGAIUGCFOTN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 265.36, ALogP 3.53, HBA 2, HBD 2, PSA 31.06, QED 0.74
Compound (SMILES): CCC[C@@H]1CNc2c(sc3ccc(OC)cc23)C(=O)N1
InChIKey: XXIHHKWKHPBCOE-SECBINFHSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 290.39, ALogP 3.23, HBA 4, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): COc1ccc2sc3c(c2c1)CCCNC3=O
InChIKey: BZQVWTDKMSTNBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 247.32, ALogP 2.59, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): c1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNC2)cc1
InChIKey: NRIPPOKFEABEPU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 291.4, ALogP 3.54, HBA 2, HBD 2, PSA 31.06, QED 0.77
Compound (SMILES): CC(C)Cc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: HZBACCFYWKQVGF-PIKZIKFNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 508.68, ALogP 4.5, HBA 5, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cncnc2)c1)NC(=O)c1ccccc1
InChIKey: DBVBMQPLQKOZGO-FQEVSTJZSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.43, ALogP 2.12, HBA 5, HBD 2, PSA 107.77, QED 0.61
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccn[nH]2)c1)NC(=O)c1ccccc1
InChIKey: JIJXQXULSIMBGL-IBGZPJMESA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.42, ALogP 2.06, HBA 4, HBD 3, PSA 110.67, QED 0.55
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@@H](CNCc1ccccc1)NC3=O
InChIKey: UMTQCLJEOZEKRG-CQSZACIVSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 367.47, ALogP 3.22, HBA 5, HBD 3, PSA 62.39, QED 0.65
Compound (SMILES): Cc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: UAKRFNIIOJOWLK-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 520.61, ALogP 5.36, HBA 5, HBD 3, PSA 125.71, QED 0.29
Compound (SMILES): CCc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: YBWPRDKPAFCNSF-SANMLTNESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 534.63, ALogP 5.61, HBA 5, HBD 3, PSA 125.71, QED 0.26
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)c1nc2ccccc2[nH]1
InChIKey: OEZKDFBBWQUWLW-SZJUTTIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.411 nM (pChEMBL 9.390000343322754)
Descriptors: MW 539.64, ALogP 3.1, HBA 6, HBD 4, PSA 141.41, QED 0.27
Compound (SMILES): Cn1nc(N)c2c(-c3ccccc3)c(C#N)c(N)nc21
InChIKey: HOBVNLOUQLAQOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.29, ALogP 1.67, HBA 6, HBD 2, PSA 106.54, QED 0.69
Compound (SMILES): CC(=O)Nc1nc2[nH]nc(NC(C)=O)c2cc1C#N
InChIKey: KMBXPOZIEPKWDO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.24, ALogP 0.75, HBA 5, HBD 3, PSA 123.56, QED 0.73
Compound (SMILES): CC(=O)n1nc(N)c2c(-c3ccccc3)c(C#N)c(N)nc21
InChIKey: RUPRILMYPVYLFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 1.79, HBA 7, HBD 2, PSA 123.61, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1
InChIKey: JEUQNCNSWGGZRH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.51, ALogP 2.57, HBA 4, HBD 3, PSA 91.22, QED 0.63
Compound (SMILES): CC(=O)Nc1nn(C)c2nc(N)c(C#N)c(-c3ccccc3)c12
InChIKey: GGEMRXAHDNGWQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.33, ALogP 2.05, HBA 6, HBD 2, PSA 109.62, QED 0.75
Compound (SMILES): N#Cc1c(Cl)nc2[nH]nc(N)c2c1-c1ccccc1
InChIKey: PFSSRQBNZXJKGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.69, ALogP 2.73, HBA 4, HBD 2, PSA 91.38, QED 0.66
Compound (SMILES): CC(O)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(NS(C)(=O)=O)cccc4o3)cc2)cc1)C(=O)O
InChIKey: VKMIOAOQXFVGMB-YKHFMZSMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 587.63, ALogP 2.84, HBA 8, HBD 5, PSA 192.11, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(Cn3ccnc3)cc2)cc1
InChIKey: KBPIPTVHZGVQAP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 230.2 nM (pChEMBL 6.639999866485596)
Descriptors: MW 328.39, ALogP 3.01, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc(Cn3ccnc3)cc2)cc1
InChIKey: YPBVWMGEGHBUFZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 359.36, ALogP 2.61, HBA 7, HBD 0, PSA 104.33, QED 0.38
Compound (SMILES): O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(Cl)cc1
InChIKey: UHXNIDLATLBNDJ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 348.81, ALogP 3.35, HBA 5, HBD 0, PSA 61.19, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZCMCHWGSDARFIP-FVJNEYOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1357.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZCMCHWGSDARFIP-ULDPMOOISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 1357.64
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCCS(=O)(=O)O)cc2ccccc21
InChIKey: NVUNCOGTGKUEBQ-BKFWDETESA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 531.72, ALogP 4.54, HBA 6, HBD 2, PSA 108.71, QED 0.31
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCN2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: XDRBJZPCDZQUAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 474.03, ALogP 0.7, HBA 7, HBD 2, PSA 108.21, QED 0.56
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCN(C)CCc2c[nH]c3ccccc23)cc2ccccc21
InChIKey: MGVZVGPAKQTLIX-RLPLKTQASA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 581.81, ALogP 6.13, HBA 5, HBD 2, PSA 73.37, QED 0.2
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCN2CCC[C@@H]2C(N)=O)cc2ccccc21
InChIKey: WYNXEKYLFMUSEO-GFQWBHFJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 549.76, ALogP 4.21, HBA 6, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)c1ccncc1
InChIKey: FNZXNCPUNGHMCJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 316.4, ALogP 4.03, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(C)c1ccc(O)c(=O)c(O)c1
InChIKey: HVGNSPLLPQWYGC-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: Q06347
Assay: Inhibition of RNase H activity of HIV-2 reverse transcriptase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 180.2, ALogP 1.58, HBA 3, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1cccnc1
InChIKey: PGLSPMQRWMIFOQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.38, ALogP 4.31, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): N#Cc1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: XUNPXNDSXXMFSK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 376.41, ALogP 4.79, HBA 2, HBD 1, PSA 52.89, QED 0.67
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: MVMQESMQSYOVGV-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 292.43, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: ZOSPQVHJKQIQSQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.49, ALogP 4.32, HBA 3, HBD 1, PSA 63.24, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc([C@H](CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1
InChIKey: OXJGQTIVCHEXQS-HSZRJFAPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.51, ALogP 4.05, HBA 4, HBD 1, PSA 87.03, QED 0.61
Compound (SMILES): CC(C)n1c(=O)c(C(=O)NCC2CCNCC2)cc2ccccc21
InChIKey: ACIVVYHJZPFQCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 327.43, ALogP 2.31, HBA 4, HBD 2, PSA 63.13, QED 0.91
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: NGDWGFGKTHXWNQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.54, ALogP 4.91, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NC2CCNCC2)c2ccccc21
InChIKey: OWEWFDNCELMTSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.38, ALogP 1.69, HBA 5, HBD 2, PSA 68.06, QED 0.89
Compound (SMILES): CN(C)C(=O)Oc1ccc2nnc3ccnn3c2c1
InChIKey: CBEHDZXCPSGRMU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.25, ALogP 1.34, HBA 6, HBD 0, PSA 72.62, QED 0.66
Compound (SMILES): COc1ccc2[nH]cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4)c2c1
InChIKey: YGIAISDOARLTNV-GDNZZTSVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 299.37, ALogP 2.19, HBA 3, HBD 3, PSA 66.15, QED 0.81
Compound (SMILES): COc1ccc2[nH]cc(C(=O)NCC3CCNCC3)c2c1
InChIKey: UTVQKCQLHVRIGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.36, ALogP 1.91, HBA 3, HBD 3, PSA 66.15, QED 0.8
Compound (SMILES): CCCCCCCCN1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: WXLTUTVHDITKRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.98, ALogP 4.49, HBA 4, HBD 2, PSA 67.59, QED 0.45
Compound (SMILES): CCCCCN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIKey: UBKBKEPCLMAPQL-WKCHPHFGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.57, ALogP 4.5, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): CCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2ccccc21
InChIKey: VQHNOBXUTWSPMZ-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells by plate scintillation counting
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 325.41, ALogP 1.99, HBA 5, HBD 2, PSA 59.19, QED 0.73
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)n1c(=O)n(C2CCC2)c2ccccc21
InChIKey: IWVPGLLZAJONSB-UXHICEINSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells by plate scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 351.45, ALogP 2.7, HBA 5, HBD 2, PSA 59.19, QED 0.72
Compound (SMILES): CCc1cccc2c1/C(=N/O)C(=O)N2Cc1cc(F)cc2c1OCOC2
InChIKey: YKKKNVLSRMXSME-FXBPSFAMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled enzyme assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 356.35, ALogP 2.98, HBA 5, HBD 1, PSA 71.36, QED 0.68
Compound (SMILES): Nc1ccc(Cl)cc1N
InChIKey: BXIXXXYDDJVHDL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 142.59, ALogP 1.5, HBA 2, HBD 2, PSA 52.04, QED 0.54
Compound (SMILES): O=C(CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)NO
InChIKey: ZWBFOQJCRGCPED-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorimetry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.47, ALogP 5.24, HBA 2, HBD 4, PSA 80.91, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1)NO
InChIKey: WOXWAGCBPDSRPN-SDNWHVSQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorimetry
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 407.47, ALogP 5.35, HBA 2, HBD 4, PSA 80.91, QED 0.18