lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C\CN(C)Cc1ccccc1)c1ccccc1.Cl
InChIKey: XILJQLZTFRUGEN-ZUQRMPMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 251.37, ALogP 4.22, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1ccc(/C(C)=C/CN(C)Cc2ccccc2)cc1.Cl
InChIKey: XXNDPDVRTQUXMJ-ZUQRMPMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 281.4, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): C/C(=C\CN1CCC(Cc2ccccc2)CC1)c1ccccc1.Cl
InChIKey: BOIPFYZSYAWJEW-NNTHFVATSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 305.46, ALogP 5.04, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc(/C(C)=C/CN2CCC(Cc3ccccc3)CC2)cc1.Cl
InChIKey: LWYIHPSHWOKDEX-NNTHFVATSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.49, ALogP 5.05, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C1CC(c2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)=Nc2cnn(Cc3ccccc3)c2N1
InChIKey: QLQOCYLHRICUMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 655.2 nM (pChEMBL 6.179999828338623)
Descriptors: MW 537.93, ALogP 6.32, HBA 5, HBD 2, PSA 88.38, QED 0.31
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)c(F)c1
InChIKey: ZNZGPFWQDDQBEJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human MDA-MB-231 cells after 3.5 hrs by HPLC analysis
Measurement: IC50 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 254.26, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)c(C(F)(F)F)c1
InChIKey: RSPQKOGSXGQGTP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human MDA-MB-231 cells after 3.5 hrs by HPLC analysis
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 304.27, ALogP 4.94, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)cc1C(F)(F)F
InChIKey: RBRJVQYANZHRMU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human MDA-MB-231 cells after 3.5 hrs by HPLC analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 304.27, ALogP 4.94, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3ccccc3)cc2)nc1
InChIKey: WZVUQWRQADDXOE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human opioid delta receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 373.46, ALogP 4.31, HBA 4, HBD 1, PSA 68.45, QED 0.7
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)nc1
InChIKey: WWTONVSYAJGFBT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human opioid delta receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 374.44, ALogP 3.7, HBA 5, HBD 1, PSA 81.34, QED 0.71
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)c(Cl)c1
InChIKey: LOOCZNLSXJHWTG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human opioid delta receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 407.9, ALogP 4.96, HBA 4, HBD 1, PSA 68.45, QED 0.63
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccnc3)cc2)c(Cl)c1
InChIKey: LOOCZNLSXJHWTG-NRFANRHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human opioid delta receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.9, ALogP 4.96, HBA 4, HBD 1, PSA 68.45, QED 0.63
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccnc3)cc2)c(Cl)c1
InChIKey: LOOCZNLSXJHWTG-OAQYLSRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human opioid delta receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 407.9, ALogP 4.96, HBA 4, HBD 1, PSA 68.45, QED 0.63
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1cccc(-c2ccc(O)cc2)c1
InChIKey: OKQDICAWOOJXJZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 333.39, ALogP 4.04, HBA 3, HBD 2, PSA 60.77, QED 0.76
Compound (SMILES): Cc1nc2ccccc2n2c(-c3ccccc3Cl)nnc12
InChIKey: CTBSIWZADWNGPL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Recombinant PDE10A: The DNA of PDE10A1 (AB 020593, 2340 bp) was synthesized and cloned into the vector pCR4. TOPO (Entelechon GmbH, Regensburg, Germany). The gene was than inserted into a baculovirus vector, ligated with the baculovirus DNA. The protein was expressed in SF21-cells and isolated from these cells.The cells were harvested and collected by centrifugation at 500 g. The cells were resuspended in 50 mM Tris-HCl/1 mM EDTA/250 mM Sucrose buffer, pH=7.4 (Sigma, Deisenhofen, Germany; Merck, Darmstadt, Germany) and lysed by sonification of the cells (three times for 15 seconds, Labsonic U, Fa. Braun, Degersheim, Switzerland, level high). The cytosolic PDE10A was obtained by a centrifugation at 48,000 g for 1 h in the supernatant and stored at −70° C. PDE activity was determined in a one step procedure in microtiter plates. The reaction mixture of 100 μl contained 50 mM Tris-HCl/5 mM MgCl2 buffer (pH=7.4, Sigma, Deisenhofen, Germany; Merck, Darmstadt, Germany) 0.1 μM [3H]-cAMP (PerkinElmer, Shelton, USA) and the enzyme. Non-specific enzyme activity was determined without the enzyme.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 294.75, ALogP 3.91, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIKey: GETDIWSMCUZGCD-QGZVFWFLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic domain (amino acids 100 to 265) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 408.86, ALogP 2.96, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=C(CN2CCOCC2)CN1O
InChIKey: XAOJSOMIBKILNZ-JOCHJYFZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic domain (amino acids 100 to 265) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 508, ALogP 2.66, HBA 7, HBD 2, PSA 108.41, QED 0.44
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cnccc4C)n3c2n1
InChIKey: VAYNYSLGOOSRMO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 319.37, ALogP 3.27, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(OC(F)(F)F)cc3n12
InChIKey: NEAVXSYDFFCBNJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.35, ALogP 4.77, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(C(F)(F)F)cc3n12
InChIKey: HZQYJFKDDWTULI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.35, ALogP 4.89, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12
InChIKey: JGRMMBRYUDVUAI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n12
InChIKey: ASGYMMSFTYPPJZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4cnccc4C)n3c2c1
InChIKey: CUJLFJITXUBBRJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
InChIKey: IIKAIGZIYWPSLV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4cccnc4C)n3c2c1
InChIKey: UBWSOHYIVVIMQK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(C(F)(F)F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12
InChIKey: RFLZKIMBCYCKIA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 386.38, ALogP 4.9, HBA 5, HBD 0, PSA 52.31, QED 0.49
Compound (SMILES): COc1cc(Cl)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
InChIKey: JWFAMJCCIUWJGA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.83, ALogP 4.53, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3c(Cl)cc(C(F)(F)F)cc3n12
InChIKey: SCPJKGGAIWBYON-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.8, ALogP 5.54, HBA 4, HBD 0, PSA 43.08, QED 0.43
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CCN1Cc1ccccc1C(F)(F)F
InChIKey: TXQCDPHEHLJANN-BHBYDHKZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged mouse wild type MCL1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 784.93, ALogP 6.97, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): C[C@@H]1CN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CCN1Cc1ccccc1C(F)(F)F
InChIKey: TXQCDPHEHLJANN-POURPWNDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged mouse wild type MCL1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 784.93, ALogP 6.97, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CC1CN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC(C)N1Cc1ccccc1C(F)(F)F
InChIKey: OSVKWGISTRDGRF-XZZJRJTHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged mouse wild type MCL1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 798.95, ALogP 7.36, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CC(C)[C@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GIKGILWDETZVHR-XWDCEDKXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged mouse wild type MCL1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 812.98, ALogP 7.6, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CC(C)[C@@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GIKGILWDETZVHR-YSJGZBICSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged mouse wild type MCL1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 812.98, ALogP 7.6, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HKJHGOJSWVRHMV-AWMDSMASSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 F97V mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 3003.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YPORLTVLNJQOAZ-MQJQYIOHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 F97V mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 3205.53
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](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O
InChIKey: VPTGYWMREYGKIX-BGHXVXDTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 F97V mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 2444.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(C)C)[C@@H](C)O)C(=O)O
InChIKey: RMEXGMNRSYUMOG-XSPLVYNSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 F97V mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3075.6
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC=CCN(O)C3=O)s2)cc1
InChIKey: AFHDVSQBDWGAQU-CQSZACIVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic domain (amino acids 100 to 265) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 394.47, ALogP 2.25, HBA 6, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1[C@H](N(CCN2CCOCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIKey: YBTXAIOMVIXCOD-HSZRJFAPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic domain (amino acids 100 to 265) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 522.02, ALogP 3, HBA 7, HBD 1, PSA 99.62, QED 0.42
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3C)C2)CC1
InChIKey: NYDGEZQQIMDHCY-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Agonist activity at rat muscarinic M3 receptor expressed in CHO cells
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.5, ALogP 2.81, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(F)cc3C)C2)CC1
InChIKey: CBBFRJXEYNSBNX-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Agonist activity at rat muscarinic M4 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.49, ALogP 2.95, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3)C2)CC1
InChIKey: QSCSYOXKKXOUTB-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Agonist activity at rat muscarinic M4 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.47, ALogP 2.5, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccc(F)c3)C2)CC1
InChIKey: OYZLCGDWJHDELT-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Agonist activity at rat muscarinic M4 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.46, ALogP 2.64, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccc(OC)c3)C2)CC1
InChIKey: CNCZYARBRUPEET-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Agonist activity at rat muscarinic M4 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 2.51, HBA 5, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(F)c(F)c3)C2)CC1
InChIKey: IJQXDFSCRFNWAM-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Agonist activity at rat muscarinic M4 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.45, ALogP 2.78, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(C)cc3)C2)CC1
InChIKey: JKJPQSZAVSDSPV-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Agonist activity at rat muscarinic M4 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 2.81, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)C3CCCCC3)C2)CC1
InChIKey: NWXCHPFLJBTGEW-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Agonist activity at rat muscarinic M4 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.52, ALogP 2.77, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccs3)C2)CC1
InChIKey: NQGIVGGFNIKUAD-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Agonist activity at rat muscarinic M4 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.5, ALogP 2.56, HBA 5, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(OC)cc3)C2)CC1
InChIKey: PJYBLQXVAYMXHC-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Agonist activity at rat muscarinic M4 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 2.51, HBA 5, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3Cl)C2)CC1
InChIKey: VSYRZNVEBYAZBF-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Agonist activity at rat muscarinic M4 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.92, ALogP 3.16, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)C3CCCC3)C2)CC1
InChIKey: NTSQDFWSCSUPSQ-MRXNPFEDSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Agonist activity at rat muscarinic M4 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 2.38, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1
InChIKey: MYHHDENZOVCZAX-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.6, ALogP 4.45, HBA 5, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C#N)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIKey: VTFOIOURAFZEDM-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP 4.16, HBA 6, HBD 2, PSA 116.88, QED 0.55
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCOP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: RJXBLUZDTDSCBC-ZZGUJYOASA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10688
Assay: Binding affinity to recombinant rat brain PLCdelta1 PH domain (amino acids 11 to 140) by SPR analysis
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 825.55, ALogP -0.94, HBA 14, HBD 12, PSA 366.73, QED 0.04
Compound (SMILES): [O-][n+]1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1-c1c(Cl)cccc1Cl
InChIKey: AUZOBOALIFKXNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.67, ALogP 6.3, HBA 2, HBD 0, PSA 39.83, QED 0.28
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)c1
InChIKey: ASJOLIPQCOYRPT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at recombinant human S1P2 receptor expressed in HEK293 cells after 2 hrs by beta-arrestin assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.38, ALogP 3.93, HBA 7, HBD 1, PSA 129.55, QED 0.57
Compound (SMILES): CCCOCCn1c(=O)nc(NC2CCC(O)CC2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: PRKYJSGLTUYCPF-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 454.53, ALogP 2.4, HBA 10, HBD 2, PSA 124.28, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(CN5CCN(c6ccccc6OC)CC5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIKey: WMJCLJNBELMTPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human DRD2 Long receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1053.41
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(C(=O)NCCCCN(CCC)C5Cc6ccccc6C5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIKey: KBPAXMUQBHLMMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human DRD2 short receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1121.53
Compound (SMILES): COc1cc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: HOZYTVYXSUBCBF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human DRD2 Long receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1155.5
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)C3Cc4ccccc4C3)cc2OC)nn1
InChIKey: SHGYUZFUKMSIQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human DRD2 short receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 561.77, ALogP 5.49, HBA 7, HBD 1, PSA 81.51, QED 0.21
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: ROYIVTSMYARVGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human DRD2 Long receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 578.76, ALogP 4.44, HBA 9, HBD 1, PSA 93.98, QED 0.24
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIKey: YGAMOUONCVBLTE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at recombinant human S1P1 receptor expressed in HEK293 cells after 2 hrs by beta-arrestin assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 499.37, ALogP 5.2, HBA 5, HBD 1, PSA 96.53, QED 0.49
Compound (SMILES): COC(=O)C1=C2CCC(C(=O)N[C@@H](CCc3c[nH]c4ccccc34)C(=O)N(C)Cc3ccccc3)N2C(=O)C(NC(=O)OCc2ccccc2)C1
InChIKey: JHFYQTLWYXLJOH-IESGLXGPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Antagonist activity at human NK2 receptor expressed in CHO cells assessed as inhibition of Neurokinin A-induced increase in intracellular Ca2+ increase by Fura-2 assay
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 691.79, ALogP 4.36, HBA 7, HBD 3, PSA 150.14, QED 0.19
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccccc2)[C@@H]1C
InChIKey: ICMOGANJAUQPKT-LMKMVOKYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-SQ-29,548 from human TP receptor expressed in human platelet membranes
Measurement: IC50 = 63700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 499.49, ALogP 6.09, HBA 4, HBD 1, PSA 76.07, QED 0.43
Compound (SMILES): COC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC
InChIKey: WGXIPXHUOIQNGL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP1 receptor expressed in human platelet membranes
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.47, ALogP 5.78, HBA 4, HBD 1, PSA 76.07, QED 0.44
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: CUWBXEPNHLJYKS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP1 receptor expressed in human platelet membranes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 501.5, ALogP 6.17, HBA 4, HBD 1, PSA 76.07, QED 0.38
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OC
InChIKey: OZCSUWJJBCTGGK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP1 receptor expressed in human platelet membranes
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 425.4, ALogP 4.6, HBA 4, HBD 1, PSA 76.07, QED 0.7
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccc(Cl)cc1
InChIKey: QTGFRLQHUVFSMB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP1 receptor expressed in human platelet membranes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 535.95, ALogP 6.82, HBA 4, HBD 1, PSA 76.07, QED 0.33
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(C(=O)NCCCCN5CCN(c6ccccc6OC)CC5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIKey: PGCKDCUFJMOFOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human DRD2 Long receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1138.51
Compound (SMILES): Nc1c2c(nc3oc(-c4ccccc4)cc13)CCCC2
InChIKey: KEPWYKBQWJYLMT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate by Ellman's assay
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 264.33, ALogP 3.96, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): Nc1c2c(nc3c1cc(-c1ccccc1)n3-c1ccccc1)CCCC2
InChIKey: VRGOOLXPHWCIIA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate by Ellman's assay
Measurement: IC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 339.44, ALogP 5.15, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: YMSXHRWUGLAAKL-JXMROGBWSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of C-terminal His6-tagged human full-length LCK expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 432.5, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2cc(Cl)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: HTKJLSGFOXVZRI-AATRIKPKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 466.95, ALogP 4.81, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): Nc1c2c(nc3oc(-c4ccc(Cl)cc4)cc13)CCCC2
InChIKey: RWPNPBZHXLMADD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate by Ellman's assay
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 298.77, ALogP 4.61, HBA 3, HBD 1, PSA 52.05, QED 0.71
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)oc2nc3c(c(N)c12)CCCC3
InChIKey: UOYVNQPKSGWCET-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate by Ellman's assay in presence of bovine serum albumin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.78, ALogP 4.48, HBA 4, HBD 1, PSA 75.84, QED 0.72
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O
InChIKey: PGQZEUKITDGNDJ-UHFFFAOYSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Bos taurus
UniProt: P06526
Assay: Inhibition of calf thymus TdT using oligo(dT)18 (3'-OH) and dTTP as the DNA template-primer and nucleotide substrate after 60 mins
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 356.46, ALogP 5.45, HBA 4, HBD 0, PSA 60.44, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O
InChIKey: TUNHCPZKNYPWTH-KTKRTIGZSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Bos taurus
UniProt: P06526
Assay: Inhibition of calf thymus TdT using oligo(dT)18 (3'-OH) and dTTP as the DNA template-primer and nucleotide substrate after 60 mins
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 438.61, ALogP 7.56, HBA 4, HBD 0, PSA 60.44, QED 0.12
Compound (SMILES): Cc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: QUIIIYITNGOFEI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 2.56, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(Br)cc2O1
InChIKey: VTNSNZFZETVJGZ-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 298.18, ALogP 2.68, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1
InChIKey: LDEMFGNHMOFJQZ-WLUKJSDMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 559.7, ALogP 5.25, HBA 7, HBD 2, PSA 87.49, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3ncccc3c2)CC1
InChIKey: YXULGEGYBDDAJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.57, ALogP 2.73, HBA 6, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: NXZKZLXMMCDKMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 2159 nM (pChEMBL 5.670000076293945)
Descriptors: MW 440.57, ALogP 2.73, HBA 6, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): O=S(=O)(NCCCCN1CCc2ccccc2C1)c1cnc2ccccc2c1
InChIKey: DKNQSBIPPCOEBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 395.53, ALogP 3.35, HBA 4, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=S(=O)(NCCCCN1CCc2ccccc2C1)c1ccc2ncccc2c1
InChIKey: CDHGKXYCTQRNET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1518 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.53, ALogP 3.35, HBA 4, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=S(=O)(NCCCCN1CCc2sccc2C1)c1ccc2cccnc2c1
InChIKey: PXJKEKFBLZNFNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 2652 nM (pChEMBL 5.579999923706055)
Descriptors: MW 401.56, ALogP 3.41, HBA 5, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): CCN(CCCN1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccc2ncccc2c1
InChIKey: ZLVCIHHQVPNAGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 468.62, ALogP 3.47, HBA 6, HBD 0, PSA 65.98, QED 0.48
Compound (SMILES): CCN(CCCCN1CCC2CCCCC2C1)S(=O)(=O)c1cnc2ccccc2c1
InChIKey: ABMOEXQUVMIFAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 14460 nM (pChEMBL 4.840000152587891)
Descriptors: MW 429.63, ALogP 4.54, HBA 4, HBD 0, PSA 53.51, QED 0.58
Compound (SMILES): CCN(CCCCN1CCC2CCCCC2C1)S(=O)(=O)c1cccc2cccnc12
InChIKey: AWWHYCGNIZANRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 429.63, ALogP 4.54, HBA 4, HBD 0, PSA 53.51, QED 0.58
Compound (SMILES): CCN(CCCCCN1CCC2CCCCC2C1)S(=O)(=O)c1cccc2cccnc12
InChIKey: NFWYKNZYWPLWFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 4587 nM (pChEMBL 5.340000152587891)
Descriptors: MW 443.66, ALogP 4.93, HBA 4, HBD 0, PSA 53.51, QED 0.52
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1
InChIKey: LROYLZZPNSRGAA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 expressed in human CHO cells by cellular dielectric spectroscopy
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 321.16, ALogP 3.86, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nc2ccccc2s1
InChIKey: FMDLAZKDTJFMNF-XRPUJFATSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells expressing luciferase-taggged GRE gene by luciferase reporter gene assay
Measurement: EC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 603.76, ALogP 6.43, HBA 9, HBD 1, PSA 106.7, QED 0.25
Compound (SMILES): Cc1ccc2c(c1)c(Sc1ccccc1)c(C)n2CC(=O)O
InChIKey: PDLCIHCFWCWZDA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 311.41, ALogP 4.49, HBA 3, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: JWYIGNODXSRKGP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.88, ALogP 4.8, HBA 4, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(C)n2)cc1
InChIKey: OLADFXRHWWGOMN-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.4, ALogP 2.47, HBA 4, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)cc1
InChIKey: KTXVIHVCQVKSMA-QGZVFWFLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.46, ALogP 4.07, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2nc(CN)cs2)n(Cc2ccccc2)n1
InChIKey: XCKWZWHQTKSVSW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6-mediated dextromethorphan O-demethylation in human liver microsomes by LCMS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.49, ALogP 3.4, HBA 6, HBD 2, PSA 85.83, QED 0.72
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(O)cc1c23
InChIKey: YIFJSIDSHVJPGC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.25, ALogP 3.15, HBA 3, HBD 1, PSA 50.19, QED 0.52
Compound (SMILES): BrC1=NOC2(C1)CN1CCC2C1.O=C(O)/C=C/C(=O)O
InChIKey: SGZZTQJOJMGLBN-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in rat GH4C1 cells assessed as maximal electric current amplitude at 1 mM by whole-cell patch clamp electrophysiology assay relative to acetylcholine
Measurement: EC50 = 84100 nM (pChEMBL 4.079999923706055)
Descriptors: MW 231.09, ALogP 1.19, HBA 3, HBD 0, PSA 24.83, QED 0.63
Compound (SMILES): CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: QFQUBMNSUVCILE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity human CRTH2 expressed in chinese hamster CHO cells assessed as inhibition of PGD2-induced [35S]GTPgamma binding by liquid scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.89, ALogP 3.7, HBA 4, HBD 1, PSA 80.67, QED 0.74
Compound (SMILES): CCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: FLVRGQWJTKWGBU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity human CRTH2 expressed in chinese hamster CHO cells assessed as inhibition of PGD2-induced [35S]GTPgamma binding by liquid scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.85, ALogP 3.53, HBA 4, HBD 1, PSA 80.67, QED 0.58