lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)[C@H]3SC2)cc1
InChIKey: SYLKGLMBLAAGSC-QLVMHMETSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Competitive inhibition of phosphatase activity of SHP2 (unknown origin) using pNPP as a substrate Lineweaver-Burk plot analysis
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 532.56, ALogP -1.89, HBA 8, HBD 3, PSA 190.88, QED 0.2
Compound (SMILES): O=C(c1[nH]o[n+](=O)c1C(=O)c1csc2ccccc12)c1csc2ccccc12
InChIKey: VGVCAZDGILAXDP-UHFFFAOYSA-O
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 407.45, ALogP 4.41, HBA 6, HBD 1, PSA 86.04, QED 0.45
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WASLGBPOQJKRMS-VKYFEGHPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1192.48
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-RIZGBDIVSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of Selectin L binding
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-DAYNMPNUSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of Selectin L binding
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: AHYHTSYNOHNUSH-UJCHZGTJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 402.49, ALogP 2.29, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): CCCC[C@H]1N[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZSNFEMNRWFDMNU-JDDHQFAOSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using disaccharide
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 219.28, ALogP -1.41, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): C[C@@H]1O[C@H]([C@H]2CCCN2C)C[S@+]1[O-]
InChIKey: FXAMBWMILDAFOW-SKNMHBRKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to cloned human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@H]1O[C@@H]([C@H]2CCCN2C)C[S@@+]1[O-]
InChIKey: FXAMBWMILDAFOW-XHGVETGHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to cloned human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCCN2C)C[S@+]1[O-]
InChIKey: FXAMBWMILDAFOW-LWIGBJQBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to cloned human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): CCC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VZKGVACXVPMLDD-GXHGQEQLSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibition of rabbit glycogen phosphorylase B enzyme
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 235.24, ALogP -2.69, HBA 6, HBD 5, PSA 119.25, QED 0.36
Compound (SMILES): O=C1NC(=O)[C@@]2(N1)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O
InChIKey: QRXBDPYWCAAAAI-AZDHXYLBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitor constant was measured against Muscle phosphorylase b in rabbit
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 248.19, ALogP -4, HBA 7, HBD 6, PSA 148.35, QED 0.26
Compound (SMILES): CC1(C)CCc2cc(CCC(=O)c3c(O)cc4c(c3O)CCC(C)(C)O4)ccc2O1
InChIKey: ROJMZFPQONDKBB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.51, ALogP 5.12, HBA 5, HBD 2, PSA 75.99, QED 0.68
Compound (SMILES): CC(C)=CCc1cc(CCC(=O)c2c(O)cc3c(c2O)CCC(C)(C)O3)ccc1O
InChIKey: TWJXTJFWKWMZRY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 410.51, ALogP 5.23, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): CC1(C)CCc2c(cc(O)c(C(=O)CCc3ccc4c(c3)CC3C(C)(C)CCCC3(C)O4)c2O)O1
InChIKey: LXENIAJSEGRGSH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.63, ALogP 6.54, HBA 5, HBD 2, PSA 75.99, QED 0.49
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](/C=C/CCCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: KWLVGJYXNSCHHF-AWCGJXPCSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.6, ALogP 1.06, HBA 5, HBD 5, PSA 153.7, QED 0.27
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](/C=C/CCCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: DRLMPIHCCUWIRH-FFUPDSBSSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.6, ALogP 0.76, HBA 6, HBD 6, PSA 173.93, QED 0.22
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](/C=C/CCCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O
InChIKey: VFDNTTKLINPKEY-DDUFZYCJSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 539.63, ALogP 1.54, HBA 5, HBD 6, PSA 169.49, QED 0.22
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](CCCCCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: FAKSCBRSXMZOTN-ZDXOVATRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 502.61, ALogP 1.28, HBA 5, HBD 5, PSA 153.7, QED 0.32
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](CCCCCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: RCRSEKSQGVVJRH-VPTAFFCTSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 518.61, ALogP 0.99, HBA 6, HBD 6, PSA 173.93, QED 0.26
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](CCCCCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O
InChIKey: FGWZXBSDSMPSEI-VNRYTLISSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 541.65, ALogP 1.76, HBA 5, HBD 6, PSA 169.49, QED 0.26
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: NKOLMPRQWCRNGF-PFQRDIBQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500.6, ALogP 1.06, HBA 5, HBD 5, PSA 153.7, QED 0.34
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: OIEKPNQPBVLMCJ-ICBLRXDCSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 516.6, ALogP 0.76, HBA 6, HBD 6, PSA 173.93, QED 0.28
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O
InChIKey: OCBKGBGVOOMENQ-WBYLZFDESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 539.63, ALogP 1.54, HBA 5, HBD 6, PSA 169.49, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@@]2(CO)CC[C@@H]1C2
InChIKey: JHMDCTCOXQJTFX-JRKPZEMJSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of PI4KA catalytic domain (unknown origin) assessed as enzyme residual activity incubated for 60 mins using ATP as substrate by ATP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.31, ALogP 1.13, HBA 6, HBD 2, PSA 89.85, QED 0.84
Compound (SMILES): Cn1cccc1C(=O)N1CCn2cc(C(=O)NO)cc2C1
InChIKey: HXYDFXUSMZJLIU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length GST-tagged human HDAC1 using Arg-His-Lys-Lys(Ac) substrate incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 288.31, ALogP 0.6, HBA 5, HBD 2, PSA 79.5, QED 0.63
Compound (SMILES): COc1nc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: IVHDOVLHZVPDCB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 447.4, ALogP 4.28, HBA 8, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cn(C4CCOCC4)nc3C(N)=O)co2)ccn1.Cl
InChIKey: FGNHLIIFEDYNFZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.41, ALogP 1.94, HBA 8, HBD 2, PSA 138.16, QED 0.67
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cn(C)nc3C(N)=O)n2)cn1
InChIKey: XTVOMCVEGADMQN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant N-terminal GST-tagged full-length IRAK4 in human THP1-XBlue cells assessed as decrease in NF-kappaB level preincubated for 1 hr followed by stimulation with LPS for 4 to 5 hrs measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 325.33, ALogP 0.57, HBA 7, HBD 2, PSA 120.72, QED 0.73
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cnc(N(C)CCN)nc12
InChIKey: BUJSZRICYLPWCM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.49, ALogP 2.9, HBA 8, HBD 2, PSA 106.26, QED 0.51
Compound (SMILES): COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)cc1C
InChIKey: LYXGACOPHGGKEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 452.43, ALogP 4.23, HBA 3, HBD 0, PSA 49.85, QED 0.56
Compound (SMILES): COc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)cc1C
InChIKey: LYXGACOPHGGKEX-VWLOTQADSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic M4 receptor assessed as inhibition of acetylcholine-induced calcium response
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.43, ALogP 4.23, HBA 3, HBD 0, PSA 49.85, QED 0.56
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc2cn[nH]c2c1
InChIKey: MPFUDUPAOWHBRQ-QPEQYQDCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using CEC substrate after 15 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 261.28, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2cn[nH]c2c1
InChIKey: RJUIETDWZAGQNR-GUYCJALGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.31, ALogP 2.94, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: BUMGKNPRCXMAGM-FVOFJUMPSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 378.44, ALogP 4.51, HBA 3, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: XMHCFCMVNKTYOH-ZBVNWKHZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.61, ALogP 4.27, HBA 6, HBD 2, PSA 86.38, QED 0.42
Compound (SMILES): Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cn1
InChIKey: OBBHEQWFNSGHCN-IQGZWHSZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 392.46, ALogP 4.81, HBA 3, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)c(C)n1
InChIKey: HPJPZVODQVTPBB-PYEYBSRVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 406.49, ALogP 5.12, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCCCC4)nc3)n[nH]c2c1
InChIKey: UKLKLYDMCXCYEN-JDGYGVNSSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 475.6, ALogP 5.49, HBA 4, HBD 2, PSA 73.91, QED 0.4
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCCCC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: LLWIMNNGCHBSEF-OTQKXZBHSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 505.62, ALogP 5.5, HBA 5, HBD 2, PSA 83.14, QED 0.36
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1
InChIKey: NZBZBQUHFXSFOR-VXPCJWDYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 434.54, ALogP 5.17, HBA 3, HBD 2, PSA 61.02, QED 0.46
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIKey: DKVKUPRCFKTRIY-IRIFPNPLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using CEC substrate after 15 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 5.18, HBA 4, HBD 2, PSA 70.25, QED 0.41
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC(F)F)cc45)ccc23)cc1
InChIKey: JILOKERUAWMFHD-ZYHKEOPXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 500.55, ALogP 5.77, HBA 4, HBD 2, PSA 70.25, QED 0.34
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(F)cc45)ccc23)cc1
InChIKey: MXHNOOPFCLFDID-QADLAGKFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 452.53, ALogP 5.31, HBA 3, HBD 2, PSA 61.02, QED 0.43
Compound (SMILES): CCc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIKey: FEICYOZUBXMTLA-GMWMDPDHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition Assay: Aurora A inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 20 μM ATP and 12 nM Aurora A (Invitrogen cat #PV3612). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 462.6, ALogP 5.73, HBA 3, HBD 2, PSA 61.02, QED 0.38
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCOCC4)cc3)n[nH]c2c1
InChIKey: RBNRSVPXZPBXCD-LUCHDKOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using CEC substrate after 15 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.58, ALogP 4.94, HBA 4, HBD 2, PSA 70.25, QED 0.43
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: RMGQWXVHWUUVLJ-DSUKGUNVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.61, ALogP 4.95, HBA 5, HBD 2, PSA 79.48, QED 0.39
Compound (SMILES): O=C1Nc2ccc(F)cc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCOCC4)cc3)n[nH]c2c1
InChIKey: DQTLTCIEAKFGBZ-DNGGJULVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using CEC substrate after 15 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.57, ALogP 5.08, HBA 4, HBD 2, PSA 70.25, QED 0.41
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4cc(F)c(CN5CCOCC5)c(F)c4)n[nH]c3c1)C(=O)N2
InChIKey: UZFYLZWGFGEELR-RQUXZYNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 542.59, ALogP 5.23, HBA 5, HBD 2, PSA 79.48, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
InChIKey: GHVNNCGXWGZXJH-DAGBDIRBSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition Assay: Aurora A inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 20 μM ATP and 12 nM Aurora A (Invitrogen cat #PV3612). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 489.62, ALogP 4.86, HBA 4, HBD 2, PSA 64.26, QED 0.42
Compound (SMILES): CCN(CC)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1
InChIKey: FHWXCLBOLGLXLG-UCSYVJORSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 462.6, ALogP 5.95, HBA 3, HBD 2, PSA 61.02, QED 0.36
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCCC4)cc3)n[nH]c2c1
InChIKey: LYJJDILNOAREKN-SNTYCMLESA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 460.58, ALogP 5.71, HBA 3, HBD 2, PSA 61.02, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCCCC4)cc3)n[nH]c2c1
InChIKey: QRDCBCOPUDYBCB-CUQMHDSBSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 474.61, ALogP 6.1, HBA 3, HBD 2, PSA 61.02, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1
InChIKey: NBRHHKSETRXRCP-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 533.04, ALogP 4.46, HBA 9, HBD 2, PSA 99.92, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: IEPKZTQXMCCRFJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 521.03, ALogP 4.32, HBA 9, HBD 2, PSA 99.92, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1
InChIKey: RFZOHHKCEHQQBE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 519.01, ALogP 4.07, HBA 9, HBD 2, PSA 99.92, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: ZYZAJOCFJDOSLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 524.63, ALogP 4.38, HBA 9, HBD 2, PSA 111.34, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DCVITXJMCYHCFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 534.06, ALogP 5.16, HBA 8, HBD 2, PSA 87.55, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SUPQPCQJBYPRPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 520.04, ALogP 5.15, HBA 7, HBD 3, PSA 98.41, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: FCHHBDZWKNCHCB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 513.65, ALogP 4.82, HBA 8, HBD 2, PSA 87.55, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: IQNVEOMHJHBNHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 485.59, ALogP 4.5, HBA 7, HBD 3, PSA 98.41, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC
InChIKey: ZROCWKZRGJYPTG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 485.59, ALogP 4.17, HBA 8, HBD 3, PSA 96.34, QED 0.29
Compound (SMILES): CC1CC(=O)c2c3c(n(CCc4ccccc4)c2C1)-c1ccccc1C3=O
InChIKey: ZVASCVRKMXOAJR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 355.44, ALogP 4.71, HBA 3, HBD 0, PSA 39.07, QED 0.53
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCCCO)c2=O)CC1
InChIKey: TXLYAPSVJBMCRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2R expressed in U2OS cells assessed as beta-arrestin-GFP binding to receptor after 25 mins by fluorescent microscopy
Measurement: EC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 357.45, ALogP 2.48, HBA 5, HBD 2, PSA 84.22, QED 0.78
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCCCF)c2=O)CC1
InChIKey: DGODHYWQAXDKTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2R expressed in U2OS cells assessed as beta-arrestin-GFP binding to receptor after 25 mins by fluorescent microscopy
Measurement: EC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 359.45, ALogP 3.45, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(Br)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: OQDZSZKZKROAOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human recombinant CB2R expressed in U2OS cells assessed as inhibition of WIN-55212-induced beta-arrestin-GFP binding to receptor preincubated for 15 mins by fluorescent microscopy
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 472.36, ALogP 4.65, HBA 4, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(Br)cnc3n(CCN3CCOCC3)c2=O)CC1
InChIKey: FWNMCSJUCLCGGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human recombinant CB2R expressed in U2OS cells assessed as inhibition of WIN-55212-induced beta-arrestin-GFP binding to receptor preincubated for 15 mins by fluorescent microscopy
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 477.4, ALogP 2.8, HBA 6, HBD 1, PSA 76.46, QED 0.72
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: GMRANXCAUYRGNO-VVOJOOEHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 459.52, ALogP 5.15, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: GMRANXCAUYRGNO-LMTLIKQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.52, ALogP 5.15, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): COc1ccc(-c2cnc3c(c2)cc(C(=O)NC2CCC(C)CC2)c(=O)n3CCN2CCOCC2)cc1
InChIKey: KATATUKOZWWQRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human recombinant CB2R expressed in U2OS cells assessed as inhibition of WIN-55212-induced beta-arrestin-GFP binding to receptor preincubated for 15 mins by fluorescent microscopy
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 504.63, ALogP 3.71, HBA 7, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12
InChIKey: MPMKMQHJHDHPBE-RUZDIDTESA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.01, ALogP 5.05, HBA 4, HBD 1, PSA 77.92, QED 0.48
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCC1CCCCC1
InChIKey: QEPPAKHKNZHDCV-WCQYABFASA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: UPLC/MS Assay: NAAA protein preparation (10 ug) was pre-incubated with various concentrations of test compound or vehicle control in 100 mM NaH2PO4, 100 mM Tri Sodium Citrate Dehydrate, 0.1% Triton-X 100, 3 mM DTT, pH 4.5 for 30 min at 37° C. Duplicate samples were then incubated with 50 uM C17:1 10-cis-heptadecenoylethanolamide (Avanti Polar Lipids, Alabaster, Ala. USA) at 37° C. for 30 minutes. The reaction was terminated by the addition of 0.2 mL of cold methanol containing 1 nmol of heptadecanoic acid (NuChek Prep, Elysian, Minn. USA) as internal standard. Samples were then analyzed by UPLC/MS. Heptadecenoic and heptadecanoic acids were eluted on an Acquity UPLC BEH C18 column (50 mm length, 2.1 mm i.d., 1.7 um pore size, Waters) isocratically at 0.5 mL/min for 1.5 min with a solvent mixture of 95% methanol and 5% water, both containing 0.25% Acetic Acid and 5 mM Ammonium Acetate. The column temperature was 40° C. Electrospray ionization was in the negative mode, capillary voltage was 0.5 kV, cone voltage was 25 kV, desolvation temperature was 500° C. N2 was used as drying gas at a flow rate of 1000 L/hour and a temperature of 500° C. The [M-H]- ion was monitored in the selected-ion monitoring mode (m/z values: heptadecenoic acid 267.37, heptadecanoic acid 269.37). Calibration curves were generated using commercial heptadecenoic acid (NuCheck Prep). Inhibition of NAAA activity was calculated as reduction of heptadecenoic acid in the samples compared to vehicle controls. IC50 values were calculated by non-linear regression analysis of log [concentration]/inhibition curves using GraphPad Prism 5 (GraphPad Software Inc., CA-USA) applying a standard slope curve fitting.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 283.37, ALogP 2.78, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCCCc1ccccc1
InChIKey: QUJMLARDPJOTKV-GOEBONIOSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 319.4, ALogP 3.22, HBA 4, HBD 1, PSA 64.63, QED 0.56
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: IJGQFZYYEHCCIZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced Ca2+ influx
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.85, ALogP 5.75, HBA 5, HBD 1, PSA 96.8, QED 0.37
Compound (SMILES): COc1ccc(Cc2sc(-c3ccc(Cl)cc3)nc2O)cc1
InChIKey: WWYUTGZPTVICCK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-LO (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.82, ALogP 4.77, HBA 4, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): CCCCSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: JLINGBANGFPKNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 258.35, ALogP 3.4, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: ZPDRDPNCESNTKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 317.38, ALogP 3.67, HBA 5, HBD 1, PSA 78.25, QED 0.58
Compound (SMILES): Clc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIKey: XMZKPFHSMJBQKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 326.81, ALogP 4.45, HBA 4, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: NIJADCSGFNKVBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 337.36, ALogP 3.71, HBA 6, HBD 1, PSA 97.6, QED 0.35
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1cccc(Br)c12
InChIKey: WHTVRROUSMIKQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 396.27, ALogP 4.43, HBA 5, HBD 1, PSA 78.25, QED 0.52
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIKey: QCMCIGZJKCZNEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.5, ALogP 5.19, HBA 6, HBD 0, PSA 67.39, QED 0.38
Compound (SMILES): Fc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIKey: KJQCNIJHBGEUFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R expressed in CHO cells
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 400.48, ALogP 5.46, HBA 5, HBD 0, PSA 43.6, QED 0.37
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3[N+](=O)[O-])c2n1
InChIKey: XQMKYOVHRBEPTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 452.5, ALogP 5.1, HBA 8, HBD 0, PSA 110.53, QED 0.2
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: DEQANNDTNATYII-JDBXKHNRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity for SSTR2 receptors of rat cortex membranes was determined by using [125I][Tyr3]-octreotide radioligand
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1019.26
Compound (SMILES): C[C@@H]1O[C@H]([C@H]2CCCN2C)C[S@@+]1[O-]
InChIKey: FXAMBWMILDAFOW-RVBSWOSCSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to cloned human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@H]1O[C@@H]([C@H]2CCCN2C)C[S@+]1[O-]
InChIKey: FXAMBWMILDAFOW-QARKVSRYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to cloned human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCCN2C)C[S@@+]1[O-]
InChIKey: FXAMBWMILDAFOW-MRCNFZFLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to cloned human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HFVDYVQLASNLPU-ODHRJBFFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Antidiuretic activity at V2 receptor
Measurement: Kd > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1126.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HFVDYVQLASNLPU-YCUONVSISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Antidiuretic activity at V2 receptor
Measurement: Kd > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1126.38
Compound (SMILES): CCN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccc(O)cc1
InChIKey: WRLMWYFBMVMVFC-ZAQKXIPWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro activity was determined for the anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1136.41
Compound (SMILES): CN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: IJPOCNNFPYKTHF-PDBPWWFNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro activity was determined for the anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1151.38
Compound (SMILES): CCN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: WRLMWYFBMVMVFC-PKHBWAHDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro activity was determined for the anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1136.41
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: AUPQOJCSCYBFTO-MJQIKENPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro activity was determined for the anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1092.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FEIVHZFHJGKMRY-JTFGDAGXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Antidiuretic activity at V2 receptor
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1075.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: ZTKCGLWIXHAITR-JIFWBGJESA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibition of HIV-2 protease in 5%DMSO
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 812.02, ALogP 4.36, HBA 9, HBD 7, PSA 207.66, QED 0.06
Compound (SMILES): CC#CCOc1ccc([S@+]([O-])[C@H](CCCCCC)C(=O)NO)cc1
InChIKey: RBRFAUFMZOIMMS-OSPHWJPCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 351.47, ALogP 3.04, HBA 4, HBD 2, PSA 81.62, QED 0.22
Compound (SMILES): Cc1cc2c(cc1/C(=N\O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: ZDSBRLPUWAHPHO-GFMRDNFCSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-alpha
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 365.47, ALogP 5.27, HBA 3, HBD 2, PSA 69.89, QED 0.44
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)[C@H]1C2
InChIKey: YVMTWTZIAIUURI-VQSNLYSRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of radioligand [3H]U-69593 binding to kappa 1 receptor of guinea pig brain
Measurement: Ki = 1091 nM (pChEMBL 5.960000038146973)
Descriptors: MW 333.43, ALogP 3.78, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCC=C2c1c[nH]cn1
InChIKey: JIJRXPOQLAUOTO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 289.36, ALogP 2.16, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): C[C@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: VPKHEHMSYIDIAS-OITFXKCUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity measured against [3H]DPDPE (Opioid receptor delta 1 ligand) in rat brain using radioreceptor binding assays.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: YOHHACNTFXDZSG-XHMWRUPGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity measured against [3H]DPDPE (Opioid receptor delta 1 ligand) in rat brain using radioreceptor binding assays.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 704.83, ALogP 1.58, HBA 11, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIKey: NQXSBCTYTMQGGJ-ICAZUDSDSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for inhibition of pepsin from porcine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 689.85, ALogP 3.47, HBA 8, HBD 4, PSA 162.95, QED 0.18