lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: MTWKPLOOPDPZCJ-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Inhibitory activity against rat heart mitochondrial carnitine palmitoyltransferase 1b using [14C]palmitoyl-CoA as radioligand
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 392.61, ALogP 2.04, HBA 4, HBD 1, PSA 86.3, QED 0.3
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1cnc(N2CCN(CCCCCNC3=Nc4ccccc4OC3)CC2)nc1
InChIKey: PEFHSZRCGSBBHK-WLHGVMLRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of 333 nM dopamine stimulated GTP binding in CHO cells expressing human D4 receptor
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 380.5, ALogP 2.48, HBA 7, HBD 1, PSA 65.88, QED 0.74
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: IMKDKHQDFFLOKK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 501, ALogP 4.45, HBA 6, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3cccc(OCCN4CCOCC4)c3)CC2)cc1
InChIKey: DDHYHOSBNZTEDO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 575.73, ALogP 2.89, HBA 9, HBD 2, PSA 117.64, QED 0.21
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(CCCNC3=Nc4ccccc4OC3)CC2)nc1
InChIKey: IRJWRVXIZNQJBA-WLHGVMLRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of 333 nM dopamine stimulated GTP binding in CHO cells expressing human D4 receptor
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 351.45, ALogP 2.31, HBA 6, HBD 1, PSA 52.99, QED 0.84
Compound (SMILES): CC(C)CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: CXFQYPXLXLPGNM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 460.6, ALogP 3.43, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCNCC1
InChIKey: HHLQXXSIVVEBOY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 410.88, ALogP 2.53, HBA 6, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1CCCC1S)C(N)=O
InChIKey: JFWDWFXCGCCNKI-XEAZBWPWSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99MA2
Assay: Activity against membrane bound rat aminopeptidase P
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 313.42, ALogP 0.07, HBA 4, HBD 3, PSA 92.5, QED 0.64
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OCCN4CCCCC4)cc3)CC2)cc1
InChIKey: GQEYBNSJJQDDLY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 573.76, ALogP 4.04, HBA 8, HBD 2, PSA 108.41, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCCc3ccccc3)CC2)cc1
InChIKey: FTWZRZIOCFAVKU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.54, ALogP 2.44, HBA 6, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OC)cc3)CC2)cc1
InChIKey: NAXMTMYDSBOGMZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 476.6, ALogP 3.19, HBA 7, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): Cc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)cc12
InChIKey: RBTQWIMQKBKIOV-ZCNNSNEGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HT reuptake site
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 434.61, ALogP 5.7, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCCOc3ccccc3)CC2)cc1
InChIKey: WWVKBGIBCFSFOJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 490.62, ALogP 3.45, HBA 7, HBD 2, PSA 105.17, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCc3ccccc3)CC2)cc1
InChIKey: KASLMAICRUMQME-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 418.52, ALogP 2.05, HBA 6, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2oc3cc(O)ccc3c12
InChIKey: BBBAWACESCACAP-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at human AHR expressed in yeast cells
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 284.22, ALogP 2.81, HBA 6, HBD 3, PSA 104.04, QED 0.46
Compound (SMILES): Cc1ccc(CN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)CC2)cc1
InChIKey: GWQPVXKPORBEIM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 529.06, ALogP 4.54, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HDCXQTPVTAIPNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 369.42, ALogP 1.15, HBA 5, HBD 3, PSA 135.43, QED 0.74
Compound (SMILES): COc1ccc(CN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)CC2)cc1
InChIKey: WZTNVCMELDPHHH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 531.03, ALogP 4.45, HBA 7, HBD 2, PSA 105.17, QED 0.33
Compound (SMILES): O=C(O)CCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: NEBOPDYAXPDYHQ-LURJTMIESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 215.21, ALogP -0.07, HBA 3, HBD 2, PSA 94.91, QED 0.68
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: ATFPFLNWBZIBTJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 480.59, ALogP 3.58, HBA 6, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): COc1ccc2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)sc2c1
InChIKey: CLBIXESACWOVRD-SXLOBPIMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HT reuptake site
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(-c3ccco3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: JZKQUJKQSKTEON-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 440.52, ALogP 3.26, HBA 6, HBD 2, PSA 99.85, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(-c4ccccn4)cc3)CC2)cc1
InChIKey: UYOSMJLYSRXRLI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 481.57, ALogP 3.07, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): COc1cccc2sc([C@@H]3C[C@H]4CC[C@@H](C3)N4C[C@H](O)COc3cccc4[nH]ccc34)cc12
InChIKey: KABCJYIMLUDARM-HAGHYFMRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 18.75 nM (pChEMBL 7.730000019073486)
Descriptors: MW 462.62, ALogP 5.54, HBA 5, HBD 2, PSA 57.72, QED 0.38
Compound (SMILES): CCC(CC)Oc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: KHORRYDPPCADSY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme (TACE) at 10 uM
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 460.6, ALogP 3.57, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: GRIAZRCYPXFJJF-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 333.41, ALogP 2.57, HBA 4, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): C[C@H]1C[C@H](c2cc3cc(Cl)ccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: BGZIQVATPJECEV-QKLQHJQFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HT reuptake site
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 455.02, ALogP 6.04, HBA 4, HBD 2, PSA 48.49, QED 0.37
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
InChIKey: VXQMBLUFKRQEEZ-ITWBUVANSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition against cytosolic Aminopeptidase P from human heart.
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 477.59, ALogP -1.2, HBA 7, HBD 4, PSA 159.06, QED 0.37
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(CCc1ccccc1)C(=O)O)C(N)=O
InChIKey: WNNJXDIQECNRGK-XRJCJLGXSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition against Aminopeptidase P from human platelets.
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 347.42, ALogP 0.53, HBA 4, HBD 3, PSA 112.73, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(-c4cccs4)cc3)CC2)cc1
InChIKey: RHTOEITZKIINCY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 486.62, ALogP 3.74, HBA 7, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3cccc(OC)c3)CC2)cc1
InChIKey: ZBDXZEGIXHCDMC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 476.6, ALogP 3.19, HBA 7, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): CC(C)C[C@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PDGQBIYMLALKTR-BJDJZHNGSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition against cytosolic Aminopeptidase P from human heart.
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 328.41, ALogP -1.3, HBA 5, HBD 4, PSA 138.75, QED 0.46
Compound (SMILES): c1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: CGDLXUGHZUDIDJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Vascular endothelial growth factor receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 342.43, ALogP 5.58, HBA 4, HBD 2, PSA 53.6, QED 0.45
Compound (SMILES): C[C@H]1C[C@H](c2cc3ccc(F)cc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: GOYJQBUTBBQPFC-HQRMLTQVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HT reuptake site
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): CC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1NCCN1CCN(c2ccccc2F)CC1
InChIKey: DUFHNVVBRSIXJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 24.12 nM (pChEMBL 7.619999885559082)
Descriptors: MW 449.53, ALogP 3.02, HBA 7, HBD 1, PSA 70.47, QED 0.56
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: NRYJUVLALBJESR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 510.04, ALogP 3.94, HBA 8, HBD 1, PSA 79.7, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1CS[C@H](c2ccccc2O)N1C(=O)CCS
InChIKey: BSHDUMDXSRLRBI-JOYOIKCWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin)
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 313.4, ALogP 1.74, HBA 5, HBD 3, PSA 77.84, QED 0.74
Compound (SMILES): CCCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: DTPBPOWGEIFZGM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.99, ALogP 4.05, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: AUWOIDNULNLPBA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 438.93, ALogP 3.27, HBA 6, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): CN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: WUWBMHSDQYCLTI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 424.91, ALogP 2.88, HBA 6, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): C[C@H]1C[C@H](c2cc3ccccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: RHSFODFYAUATPZ-SXLOBPIMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 420.58, ALogP 5.39, HBA 4, HBD 2, PSA 48.49, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCNc2c(C(=O)C(C)C)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: KSGSACNIXHZDNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 489.62, ALogP 3.53, HBA 8, HBD 1, PSA 79.7, QED 0.46
Compound (SMILES): CCC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: AKVBPIBFLBXBAR-CPJSRVTESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonistic activity against muscarinic M3 receptor
Measurement: Ki > 5300 nM (pChEMBL 5.276000022888184)
Descriptors: MW 531.67, ALogP 5.65, HBA 5, HBD 0, PSA 52.57, QED 0.48
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC(NCCc3cncn3C2)C1=O
InChIKey: OBXLXUGOZZWQOW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 449.51, ALogP 4, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCOc3ccccc3)CC2)cc1
InChIKey: GMRJGTBNERTZIB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 476.6, ALogP 3.06, HBA 7, HBD 2, PSA 105.17, QED 0.29
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(CCCNC3=Nc4ccccc4OC3)CC2)cc1
InChIKey: NVCRIXCAAFFZDG-WLHGVMLRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of 333 nM dopamine stimulated GTP binding in CHO cells expressing human D4 receptor
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 350.47, ALogP 2.91, HBA 5, HBD 1, PSA 40.1, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: LVCOTAHRPAKKNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 461.57, ALogP 2.89, HBA 8, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCOc3ccccc3)CC2)cc1
InChIKey: YJOSMOCGEMCNLK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 434.51, ALogP 1.89, HBA 7, HBD 2, PSA 105.17, QED 0.48
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: NZQDJXSJXCVXAN-FCZNNESMSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition against cytosolic Aminopeptidase P from human heart.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 633.77, ALogP -2.19, HBA 9, HBD 7, PSA 217.26, QED 0.12
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIKey: ZYJRZXLEYLLWOL-QZWWFDLISA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition against Prolidase from pig kidney.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 388.47, ALogP -0.62, HBA 5, HBD 3, PSA 129.96, QED 0.6
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: RVMPLOSJMIQORE-FUAAEJBOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 31640 nM (pChEMBL 4.5)
Descriptors: MW 458.68, ALogP 6.1, HBA 3, HBD 2, PSA 74.6, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): Cc1oc(C2CCCCC2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: OYRNUVYEOVJEPD-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.57, ALogP 6.12, HBA 5, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Concentration required for blocking [14C]glutamate uptake in COS-1 cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIKey: JJNSORDALXSHNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 413.52, ALogP 1.92, HBA 8, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCNc2cc(C)nn(C)c2=O)CC1
InChIKey: COXFKNBPMUTWPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 357.46, ALogP 1.33, HBA 7, HBD 1, PSA 62.63, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: XIEWFECSPPTVQN-YXRHCLBHSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 926.09, ALogP -2.12, HBA 12, HBD 12, PSA 357.55, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(C)C)C(=O)O
InChIKey: NFWQZSLSBTWRGP-URQAAJBBSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 954.14, ALogP -1.48, HBA 12, HBD 12, PSA 357.55, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIKey: HZLCGUXUOFWCCN-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.56, ALogP 4.85, HBA 4, HBD 4, PSA 132.13, QED 0.21
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: AJPKIPJBVMYDNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 533.65, ALogP 5.16, HBA 7, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): c1cc(CCCc2c[nH]cn2)ccn1
InChIKey: UKKROAMTGBMPKN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 187.25, ALogP 1.98, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): c1ccc(CCCc2c[nH]cn2)nc1
InChIKey: ZHNFWWBRAOLLMM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 187.25, ALogP 1.98, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCCCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: XLOSXPIJNUVWSC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 372.51, ALogP 4.37, HBA 6, HBD 2, PSA 96.28, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIKey: LPHRVZPLNGRXOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 11.24 nM (pChEMBL 7.949999809265137)
Descriptors: MW 447.97, ALogP 2.58, HBA 8, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](Cc3ccccc3)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: IOAZQBRQOPSGMR-IADCTJSHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonistic activity against muscarinic M3 receptor
Measurement: Ki > 5300 nM (pChEMBL 5.276000022888184)
Descriptors: MW 579.71, ALogP 6.1, HBA 5, HBD 0, PSA 52.57, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: IOWGBMSSVZVFKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 76.23 nM (pChEMBL 7.119999885559082)
Descriptors: MW 496.01, ALogP 3.55, HBA 8, HBD 1, PSA 79.7, QED 0.48
Compound (SMILES): CC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1NCCN1CCN(c2ccccc2Cl)CC1
InChIKey: LZZIGVORZVSTNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 465.99, ALogP 3.54, HBA 7, HBD 1, PSA 70.47, QED 0.54
Compound (SMILES): CC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: BQIFXNSKBXZEIQ-CYFREDJKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonistic activity against muscarinic M3 receptor
Measurement: Ki = 9089 nM (pChEMBL 5.039999961853027)
Descriptors: MW 517.64, ALogP 5.26, HBA 5, HBD 0, PSA 52.57, QED 0.54
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1NCCN1CCN(c2ccccc2OC)CC1
InChIKey: WWXDGSCJMHTQQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 475.59, ALogP 3.28, HBA 8, HBD 1, PSA 79.7, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCNc2cc(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: BJGCUGXZSIBUBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 322.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 453.97, ALogP 3.34, HBA 7, HBD 1, PSA 62.63, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCNc2cc(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: CYGUSDVXGIEDMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 13.98 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.53, ALogP 2.69, HBA 7, HBD 1, PSA 62.63, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIKey: LQABNCQTZIOQJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 461.99, ALogP 2.97, HBA 8, HBD 1, PSA 79.7, QED 0.45
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: HMBFXHIQISYDKM-RXVVDRJESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against C-C chemokine receptor type 5
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 503.61, ALogP 4.87, HBA 5, HBD 0, PSA 52.57, QED 0.6
Compound (SMILES): COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: CNPVJJQCETWNEU-CYFREDJKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 in IL-10-stimulated human monocytes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 533.64, ALogP 4.5, HBA 6, HBD 0, PSA 61.8, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: NAYUKRZMBPSGCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 134.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 475.59, ALogP 3.28, HBA 8, HBD 1, PSA 79.7, QED 0.38
Compound (SMILES): CCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
InChIKey: PWZALNZYZAMBJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cells
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 471.55, ALogP 6.13, HBA 5, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: OKNLSDNUZNHITO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 126.72 nM (pChEMBL 6.900000095367432)
Descriptors: MW 433.56, ALogP 3.08, HBA 7, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: QADNSFBOAKKJRW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 316.41, ALogP 2.81, HBA 6, HBD 2, PSA 96.28, QED 0.73
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)-c1ccccc1N1CCC(NCc3cncn3C2)C1=O
InChIKey: BDXLTTUQHGMFEE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human Cytochrome P450 3A4 by macrocycles
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 461.53, ALogP 4.47, HBA 6, HBD 1, PSA 83.18, QED 0.42
Compound (SMILES): Cc1oc(-c2cccs2)nc1CCOc1ccc(C[C@@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: KWSPYUOBNIMILB-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cells
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.56, ALogP 5.8, HBA 6, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIKey: VYLMFRUDZGQCNT-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 419.92, ALogP 3.35, HBA 5, HBD 1, PSA 73.95, QED 0.64
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: RWYREGSYPCNZTL-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 386.49, ALogP 6.12, HBA 2, HBD 1, PSA 54.37, QED 0.55
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: WDSPVCXWXOIFRA-HUVFLSCGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor in SW1353 cells by whole-cell binding assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 346.47, ALogP 4.37, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(c2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: JALWBCWMBMTPNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.5, ALogP 2.99, HBA 7, HBD 0, PSA 67.67, QED 0.59
Compound (SMILES): c1ccc(CCc2c[nH]cn2)nc1
InChIKey: KZRQLGIMXSUKBW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 173.22, ALogP 1.59, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1cncc(CCc2c[nH]cn2)c1
InChIKey: AUCZZMVMIXBWEJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 173.22, ALogP 1.59, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1cc(Cc2cnc[nH]2)ccn1
InChIKey: DFVSGZHJSIEEQQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): c1cncc(Cc2c[nH]cn2)c1
InChIKey: IQMRECYOUIKYGG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(CCCN=C(N)N)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: NVXNLVNWFQMECM-FYFZKTLJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 654.66, ALogP 2.63, HBA 9, HBD 6, PSA 216.69, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: GYFYCGMUNLSJCM-XPKRSZDKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 702.71, ALogP 4.12, HBA 9, HBD 7, PSA 214.19, QED 0.05
Compound (SMILES): c1ccc(Cc2c[nH]cn2)nc1
InChIKey: YSOIYRCVNZBHGT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): c1cc(CCc2c[nH]cn2)ccn1
InChIKey: JWBSRLPKZFKHSE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 173.22, ALogP 1.59, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1cncc(CCCc2c[nH]cn2)c1
InChIKey: USFDQTKOPQREEH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 187.25, ALogP 1.98, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): c1nc(CCCC2CCNCC2)c[nH]1
InChIKey: YPGRNKJNOSUCLY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 193.29, ALogP 1.73, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): Cc1nc2nc(-c3ccccc3)[nH]c(N[C@H](CO)CC(C)C)c-2c1C
InChIKey: GSMWUWXMHHXWOW-INIZCTEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against binding of [3H]CGS-21680 to human A2a receptor (hA2a) using competition binding assay
Measurement: IC50 = 3405 nM (pChEMBL 5.46999979019165)
Descriptors: MW 338.46, ALogP 4.01, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): CCCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: ALACOZSEHQPASW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 358.49, ALogP 3.98, HBA 6, HBD 2, PSA 96.28, QED 0.59
Compound (SMILES): CC(=O)NCCNc1[nH]c(-c2ccccc2)nc2nc(C)c(C)c1-2
InChIKey: RHBHHAJRAODTML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against binding of [3H]CGS-21680 to human A2a receptor (hA2a) using competition binding assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 323.4, ALogP 2.74, HBA 4, HBD 3, PSA 82.7, QED 0.63
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(NCc3ccncc3)c2c1C
InChIKey: GSAIXPLBVQLLNN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against binding of [3H]CGS-21680 to human A2a receptor (hA2a) using competition binding assay
Measurement: IC50 = 1711 nM (pChEMBL 5.769999980926514)
Descriptors: MW 329.41, ALogP 4.25, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(NCCN3CCNC3=O)c2c1C
InChIKey: KQKYOWHVYGWBHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against binding of [3H]CGS-21680 to human A2a receptor (hA2a) using competition binding assay
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 350.43, ALogP 2.68, HBA 4, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): O=C(NC1Cc2ccccc2C2CCC[C@H](C(=O)O)N2C1=O)C(S)Cc1ccccc1
InChIKey: RIWRWPXUDHZKIO-WTLQVUHWSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 438.55, ALogP 2.78, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIKey: JTNOVHSABZCNCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.5, ALogP 1.53, HBA 8, HBD 1, PSA 79.7, QED 0.71
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCNc2cc(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: ZVWUWJMYOLNCLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 468, ALogP 3.73, HBA 7, HBD 1, PSA 62.63, QED 0.51
Compound (SMILES): OB(c1ccccc1)c1ccccc1
InChIKey: VIGVRXYWWFPORY-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for the inhibition of chymotrypsin
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 182.03
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(C(C)(C)c2cc3cnccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O
InChIKey: MUULRSITXOVVFK-WGAQAMEHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 697.88, ALogP 4.18, HBA 9, HBD 4, PSA 140.4, QED 0.18
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: JSTSZHVRXHMZQK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): Cc1oc(C2CCCCC2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: OYRNUVYEOVJEPD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.57, ALogP 6.12, HBA 5, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(Cc2ccccc2)C(=O)O)cc1
InChIKey: MOXCTWXWOVAJGJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cells
Measurement: EC50 = 1776 nM (pChEMBL 5.75)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): COc1ccc2c(c1)CCC1=CC(=O)CC[C@]12Cc1ccccc1
InChIKey: CDXXFXPTTWOXBC-QFIPXVFZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of radioligand from human ER beta
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 4.41, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1
InChIKey: NFRWHMBVJBMWTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cells
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 443.5, ALogP 5.35, HBA 5, HBD 1, PSA 81.79, QED 0.36