lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ncc(C(F)(F)F)o1)C1c2ccccc2Oc2ccccc21
InChIKey: UYFCZMCSHUMDIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in HEK293 cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 360.29, ALogP 4.57, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2cccc(F)c2Oc2c(F)cccc21
InChIKey: CGHJVPSVHIGQSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in HEK293 cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 396.27, ALogP 4.85, HBA 4, HBD 1, PSA 64.36, QED 0.63
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N[C@H]2CCOC[C@H]2C)C1
InChIKey: AWFVUZFXTNVVQX-DZUANBCISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 494.52, ALogP 5.55, HBA 3, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): C=CCN1C[C@@H]2[C@@H](OCc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1
InChIKey: IMNBWSFURFCFMF-CAOCKLPOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 392.54, ALogP 4.12, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): C=CCN1C[C@H]2[C@H](OCc3ccccc3)CC[C@@H]1CN2Cc1ccc(OC)cc1
InChIKey: IMNBWSFURFCFMF-PZUNEJSGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 392.54, ALogP 4.12, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ncc(-c4ccccc4)cn3)CC2)c2ccccc21
InChIKey: BICHPJZKROOPGI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 463.56, ALogP 3.49, HBA 5, HBD 1, PSA 95.5, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1
InChIKey: NKJJBGXQFSRHNS-CUPIEXAXSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of fluorescent tagged beta-(Ala)-beta-(Ala)-G-pYLPQTV from human recombinant STAT3 by fluorescence polarization assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 822.85, ALogP 2.58, HBA 9, HBD 7, PSA 255.79, QED 0.08
Compound (SMILES): NC(=O)CC[C@H](NC(=O)CN1CCC[C@H](NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)OCc2ccccc2)C1=O)C(=O)NCc1ccccc1
InChIKey: XKKAFDDGPKIMCW-DTXPUJKBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of fluorescent tagged beta-(Ala)-beta-(Ala)-G-pYLPQTV from human recombinant STAT3 by fluorescence polarization assay
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 766.75, ALogP 1.17, HBA 9, HBD 7, PSA 255.79, QED 0.09
Compound (SMILES): NC(=O)CC[C@H](NC(=O)CN1CCCC[C@H](NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)OCc2ccccc2)C1=O)C(=O)NCc1ccccc1
InChIKey: ZXESGTVDOBQMLC-CHQNGUEUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of fluorescent tagged beta-(Ala)-beta-(Ala)-G-pYLPQTV from human recombinant STAT3 by fluorescence polarization assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 780.77, ALogP 1.56, HBA 9, HBD 7, PSA 255.79, QED 0.09
Compound (SMILES): CCN1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIKey: QRIYSXNSZBAVNJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 321.22, ALogP 2.53, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CCN1CCN(c2ncnc3ccc(Cl)cc23)CC1
InChIKey: BRVBTCWUNGBDHG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 276.77, ALogP 2.43, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): CCN1CCN(c2ncnc3ccc(F)cc23)CC1
InChIKey: GCUDOIWOTAZOLO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 260.32, ALogP 1.91, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): CCN1CCN(c2ncnc3ccccc23)CC1
InChIKey: LPTRDNGDSIQIOU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.33, ALogP 1.77, HBA 4, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): CN1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIKey: RGRNAQFSIRFIOV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 307.19, ALogP 2.14, HBA 4, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): CN1CCCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1
InChIKey: GZOPBJVPTXYWRB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.57, ALogP 4.15, HBA 5, HBD 1, PSA 54.04, QED 0.6
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3C[C@@H]4C[C@H]3CN4)c2)c1)c1ccc2c(c1)OCO2
InChIKey: KENDXJSKWIECKF-ZEQRLZLVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 441.53, ALogP 3.56, HBA 5, HBD 2, PSA 62.83, QED 0.61
Compound (SMILES): O=C(NCc1cccc(-c2cccc(C(=O)N3CCNCC3)c2)c1)c1ccc2c(c1)OCO2
InChIKey: CBXIVVZYUDSZRU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.5, ALogP 3.06, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): O=C1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCN1
InChIKey: CLOOIRUHUDOLQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.5, ALogP 2.94, HBA 5, HBD 2, PSA 79.9, QED 0.61
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCOCC5)c4)ccc3F)c2)CCN1
InChIKey: RXCCIZPAGIKKKR-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR based single concentration kinetic assay
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 516.66, ALogP 4.05, HBA 5, HBD 2, PSA 56.84, QED 0.47
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCCCC5)c4)ccc3F)c2)CCN1
InChIKey: TVVVKJSBUJENQR-DEOSSOPVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR based single concentration kinetic assay
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 514.69, ALogP 5.2, HBA 4, HBD 2, PSA 47.61, QED 0.43
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)C)c4)ccc3F)c2)CCN1
InChIKey: PXKKBPAWILJYFB-NRFANRHFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR based single concentration kinetic assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 474.62, ALogP 4.28, HBA 4, HBD 2, PSA 47.61, QED 0.51
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4cccc(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIKey: XRGLTGDFWPFBQM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 477.95, ALogP 3.87, HBA 7, HBD 2, PSA 98.14, QED 0.4
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(F)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIKey: WIJZEWRZMDDVJL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 495.94, ALogP 4.01, HBA 7, HBD 2, PSA 98.14, QED 0.38
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4cccc(C(F)(F)F)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIKey: KJTLQXZRANMVLM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 511.5, ALogP 4.23, HBA 7, HBD 2, PSA 98.14, QED 0.37
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/C(=O)/C=C/c1cc(OC)c(OC)cc1OC
InChIKey: PDLQDNAYWRDPQN-FIFLTTCUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 414.45, ALogP 4.03, HBA 7, HBD 0, PSA 72.45, QED 0.54
Compound (SMILES): CCCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIKey: ZYCWQNVKHFOQLR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 470.67, ALogP 5.76, HBA 5, HBD 1, PSA 52.98, QED 0.39
Compound (SMILES): Cc1c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)ncn1C(C)C
InChIKey: DOKPAHISNBPOMF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 470.67, ALogP 5.94, HBA 5, HBD 1, PSA 52.98, QED 0.39
Compound (SMILES): CCCCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIKey: PHERMJLGZFYQCH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 484.69, ALogP 6.15, HBA 5, HBD 1, PSA 52.98, QED 0.34
Compound (SMILES): COc1ccc(OC)c2c1c(C)cc(=O)n2C
InChIKey: FTGZPMFPUDKJBX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 233.27, ALogP 1.86, HBA 4, HBD 0, PSA 40.46, QED 0.79
Compound (SMILES): COc1cc2c(C)cc(=O)[nH]c2c(OC)c1OC
InChIKey: JAKHLWMOJRMVRW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 18470 nM (pChEMBL 4.730000019073486)
Descriptors: MW 249.27, ALogP 1.86, HBA 4, HBD 1, PSA 60.55, QED 0.9
Compound (SMILES): COc1cc2c(C)cc(=O)n(C)c2c(OC)c1OC
InChIKey: QKOJIFYKROBOKN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 263.29, ALogP 1.87, HBA 5, HBD 0, PSA 49.69, QED 0.85
Compound (SMILES): COc1cc(OC)c2[nH]c(=O)cc(C)c2c1OC
InChIKey: YRUICGVVPDTGCH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 249.27, ALogP 1.86, HBA 4, HBD 1, PSA 60.55, QED 0.9
Compound (SMILES): COc1cc(OC)c2c(c(C)cc(=O)n2C)c1OC
InChIKey: PJUNWPXRLZUYPB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 263.29, ALogP 1.87, HBA 5, HBD 0, PSA 49.69, QED 0.85
Compound (SMILES): COc1c(OC)c(OC)c2c(C)cc(=O)[nH]c2c1OC
InChIKey: UWSNOYGRNSLKPY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 279.29, ALogP 1.87, HBA 5, HBD 1, PSA 69.78, QED 0.92
Compound (SMILES): COc1c(OC)c(OC)c2c(c(C)cc(=O)n2C)c1OC
InChIKey: CDYKYEHMBSIUSS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 293.32, ALogP 1.88, HBA 6, HBD 0, PSA 58.92, QED 0.86
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIKey: FFHSXQLIDDMORH-FFZOFVMBSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.53, ALogP 3.41, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)NC(=O)c1ccc(F)cc1
InChIKey: CLNFTEPUMFHWEW-AWEZNQCLSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.46, ALogP 3.06, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)NC(=O)c1ccc(Cl)cc1
InChIKey: JXQVDGTUPQYPNH-AWEZNQCLSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 430.91, ALogP 3.58, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(F)cc1
InChIKey: HWADTVICUCSBRJ-AWEZNQCLSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.91, ALogP 3.58, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)/C=C/c2ccc(CC3CC3)cc2)cc1F
InChIKey: OPSCSMCYXGWNQI-PKNBQFBNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 402.49, ALogP 3.48, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)CCc2ccc(CC3CC3)cc2)cc1F
InChIKey: UKKIDEROIFKFNW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 404.51, ALogP 3.4, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)CCc2ccc(C(F)(F)F)cc2)cc1F
InChIKey: MVSVLUUXMNYKGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 418.41, ALogP 3.47, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(CCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: NDJKYFKFNZSUIP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 3.23, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CC(C)(C)Oc1ccc(CCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: WAFAHQGOAOMFPP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.52, ALogP 3.62, HBA 4, HBD 2, PSA 84.5, QED 0.68
Compound (SMILES): Cc1ccc(N(C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)c2ccc(F)c(F)c2)cc1
InChIKey: DDSVEFMFCAHZEM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 489.61, ALogP 6.49, HBA 2, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): Cc1ccc(N(C(=O)N(C)CCCN2CCC3(CCc4ccccc43)CC2)c2ccc(F)c(F)c2)cc1
InChIKey: PVFBWXXUVZTKAZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 503.64, ALogP 6.83, HBA 2, HBD 0, PSA 26.79, QED 0.37
Compound (SMILES): Cc1ccc(N(C(=O)N(C)CCCN2CCC3(CC2)OCc2ccccc23)c2ccc(F)c(F)c2)cc1
InChIKey: KVXGDBDRJBDLPL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 505.61, ALogP 6.37, HBA 3, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)N(c1ccccc1)c1ccc(F)c(F)c1
InChIKey: SQORIUUNRIGPKO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 491.58, ALogP 6.07, HBA 3, HBD 0, PSA 36.02, QED 0.42
Compound (SMILES): COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1
InChIKey: SUQKMDURKUPPHL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at pH 4.5
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 368.39, ALogP 3.29, HBA 6, HBD 2, PSA 116.3, QED 0.49
Compound (SMILES): COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1F
InChIKey: RFLOFHKRBGKCOB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at pH 6.4
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 386.38, ALogP 3.43, HBA 6, HBD 2, PSA 116.3, QED 0.47
Compound (SMILES): COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2cn(C)c(N)n2)cc1
InChIKey: LWIYEMOOCOORBX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at pH 6.5
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 382.42, ALogP 3.3, HBA 7, HBD 1, PSA 105.44, QED 0.5
Compound (SMILES): CC(C)c1onc(COc2c(F)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: UGWKNILJZSXUDF-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 556.42, ALogP 8.27, HBA 5, HBD 1, PSA 81.79, QED 0.2
Compound (SMILES): CC(C)c1onc(COc2c(F)cccc2F)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: CZCGWZPRRHCUID-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 539.96, ALogP 7.76, HBA 5, HBD 1, PSA 81.79, QED 0.21
Compound (SMILES): CC(C)c1onc(COc2cccc(Cl)c2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: FIQHCMIUHTZZMW-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 572.87, ALogP 8.78, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCC4)nn23)c1
InChIKey: UWDUJEWLRORFJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins before ATP substrate addition by coupled spectrophotometric assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 333.32, ALogP 3.77, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCCCC4)nn23)c1
InChIKey: XYYDXQCAYXOGQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins before ATP substrate addition by coupled spectrophotometric assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 361.37, ALogP 4.55, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCOCC4)nn23)c1
InChIKey: HSZVLQWFCDYLBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins before ATP substrate addition by coupled spectrophotometric assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 363.34, ALogP 3.4, HBA 6, HBD 1, PSA 64.34, QED 0.77
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCCNC4)nn23)c1
InChIKey: RZPHTCAOYGPVSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins before ATP substrate addition by coupled spectrophotometric assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 362.36, ALogP 2.97, HBA 6, HBD 2, PSA 67.14, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1
InChIKey: SENFEQVLOFSJFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 362.36, ALogP 2.97, HBA 6, HBD 2, PSA 67.14, QED 0.75
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LOKYZGJFPHNJPB-KQYNXXCUSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating G protein assessed as inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 491.18, ALogP -1.56, HBA 13, HBD 7, PSA 269.9, QED 0.22
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: ILGVXDJXGBETPF-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating G protein assessed as inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 468.14, ALogP -2.43, HBA 11, HBD 7, PSA 255.14, QED 0.21
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](/C=C/P(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: BVUTWBNYZGKPJY-LNFZUNPYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating G protein assessed as inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.15, ALogP -1.92, HBA 11, HBD 7, PSA 255.14, QED 0.21
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: YDRKVBLMJSALNA-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating G protein assessed as inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 388.16, ALogP -2.55, HBA 9, HBD 6, PSA 208.61, QED 0.29
Compound (SMILES): CCN(CC)C(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)s2)C(=O)O)CC1
InChIKey: KHZOOCSTBFXVQU-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 509.65, ALogP 3.33, HBA 6, HBD 2, PSA 116.25, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)C(C)C)CC3)s2)cc1
InChIKey: JTLSDSKNFBJVAB-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.61, ALogP 3.05, HBA 6, HBD 2, PSA 113.01, QED 0.6
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)C(C)(C)C)CC3)s2)cc1
InChIKey: GJYPNXKSSHMLOC-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.66, ALogP 3.83, HBA 6, HBD 2, PSA 113.01, QED 0.56
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)CC(C)(C)C)CC3)s2)cc1
InChIKey: SDGZTDQOUHNIEB-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 522.69, ALogP 4.22, HBA 6, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): O=C(O)CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
InChIKey: SKCKAXNJSSPUAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 328.35, ALogP 1.83, HBA 5, HBD 1, PSA 61.08, QED 0.79
Compound (SMILES): O=C(O)CN1CCN(c2nc3cc(O)ccc3n3cccc23)CC1
InChIKey: PHSGELOOPCEGJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 326.36, ALogP 1.4, HBA 6, HBD 2, PSA 81.31, QED 0.76
Compound (SMILES): NC(=O)CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
InChIKey: UXTATQQIFBDWOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 327.36, ALogP 1.23, HBA 5, HBD 1, PSA 66.87, QED 0.79
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)cc1-c1ccc2c(c1)CC1CCC(C2)C12CN(CC(F)(F)F)S(=O)(=O)N2
InChIKey: IYFJURORHSNANJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)cc1
InChIKey: MNWXELRUSOMFCS-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccccc4F)cn3)cc2C1
InChIKey: TVOQHHUFTWLFQD-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): COc1cccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3ccc(S(N)(=O)=O)cc23)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QUVRQVCYBQIILJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 465.56, ALogP 3.09, HBA 4, HBD 3, PSA 118.16, QED 0.39
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2c(F)c(F)c(F)c(F)c2F)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IRBVXPDAKYXKMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 525.48, ALogP 3.77, HBA 3, HBD 3, PSA 108.93, QED 0.16
Compound (SMILES): O=C(O)c1cc2occc2[nH]1
InChIKey: MMAIBGHDBYQYDI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescence assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 151.12, ALogP 1.46, HBA 2, HBD 2, PSA 66.23, QED 0.65
Compound (SMILES): O=c1[nH]c2c(F)cccc2cc1O
InChIKey: ITVNWQQOJXXTTI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 179.15, ALogP 1.37, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(CCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc(C(C)(C)C)c1
InChIKey: HNFQHPNMHYZAID-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.63, ALogP 5.04, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)C(c1ccccc1)c1ccc(F)c(F)c1
InChIKey: IOVSXXYNGKBAID-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.59, ALogP 5.47, HBA 3, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): CCCC(CC)OC(=O)c1cc(CO)cc(C(=O)OC(CC)CCC)c1
InChIKey: ONMFJTSDBZIFTK-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Sf9 cells by liquid scintillation counting
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 364.48, ALogP 4.65, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): CCCCC(CC)OC(=O)c1cc(CO)cc(C(=O)OC(CC)CCCC)c1
InChIKey: ZBGSOGNHNSNOLN-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Sf9 cells by liquid scintillation counting
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 392.54, ALogP 5.43, HBA 5, HBD 1, PSA 72.83, QED 0.45
Compound (SMILES): CC(C)c1onc(COc2ccc(Cl)cc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: KNFVNLARLPZRFW-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 572.87, ALogP 8.78, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CN1CCC(Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIKey: ZNXKTMASVDDFHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins before ATP substrate addition by coupled spectrophotometric assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.39, ALogP 3.32, HBA 6, HBD 1, PSA 58.35, QED 0.76
Compound (SMILES): N#Cc1cc(C#Cc2ccccn2)ccc1-c1ccccc1
InChIKey: BJGTVGVUQUXNMZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 280.33, ALogP 4.02, HBA 2, HBD 0, PSA 36.68, QED 0.63
Compound (SMILES): N#Cc1cc(C#Cc2ccccn2)ccc1-c1cccc(F)c1
InChIKey: HWFBQZCRRDGGMH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 298.32, ALogP 4.16, HBA 2, HBD 0, PSA 36.68, QED 0.63
Compound (SMILES): N#Cc1cc(C#Cc2ccccn2)ccc1-c1ccc(F)cc1
InChIKey: YBKQCXGQEJFHSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 298.32, ALogP 4.16, HBA 2, HBD 0, PSA 36.68, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccc(F)c3)c(C#N)c2)n1
InChIKey: MGEYXYRIODCARZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 331.35, ALogP 4.32, HBA 3, HBD 1, PSA 65.78, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccc(F)cc3)c(C#N)c2)n1
InChIKey: PQSAUBAWBUVRJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 331.35, ALogP 4.32, HBA 3, HBD 1, PSA 65.78, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccc4ccccc34)c(C#N)c2)n1
InChIKey: YTBWQFAKJAKPCW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 363.42, ALogP 5.33, HBA 3, HBD 1, PSA 65.78, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccnc3)c(C#N)c2)n1
InChIKey: PPYNQJKVTBNACU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 314.35, ALogP 3.58, HBA 4, HBD 1, PSA 78.67, QED 0.8
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2C[C@H](O)CF
InChIKey: AYNCKCVIBWBSLQ-NWDGAFQWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 400.43, ALogP 0.35, HBA 6, HBD 1, PSA 104.22, QED 0.66
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC1CO1
InChIKey: QXPRIMHKXWCGCU-UEWDXFNNSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.45, ALogP 0.8, HBA 6, HBD 0, PSA 96.52, QED 0.5
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC(O)CF
InChIKey: APKUVGMUIXJJAR-UEWDXFNNSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 414.46, ALogP 0.74, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)C4CCCCC4)CC3)s2)cc1
InChIKey: ZUANNEACDHFGLI-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 534.7, ALogP 4.36, HBA 6, HBD 2, PSA 113.01, QED 0.49
Compound (SMILES): O=C(CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)NO
InChIKey: HAPCFLOUZRUZSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 343.36, ALogP 1.25, HBA 6, HBD 2, PSA 73.11, QED 0.55
Compound (SMILES): Cc1c(CNC2CCCC2)nn(-c2ncccc2Cl)c1-c1cccnc1
InChIKey: GZENXSQONSXYLR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.88, ALogP 4.32, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): Cc1c(CNC2CCCC2)nn(-c2ncccc2Cl)c1-c1ccc(Cl)nc1
InChIKey: DLZARUDZVNDGHQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.33, ALogP 4.98, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Cc1ccc(-c2c(C)c(CNC3CCCC3)nn2-c2ncccc2Cl)cn1
InChIKey: NZHBOZROXDLINW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 381.91, ALogP 4.63, HBA 5, HBD 1, PSA 55.63, QED 0.7
Compound (SMILES): CCc1ccc(-c2c(C)c(CNC3CCCC3)nn2-c2ncccc2Cl)cn1
InChIKey: PZQFSAKJIPMDST-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 395.94, ALogP 4.89, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4cccc(F)c4)cn3)cc2C1
InChIKey: BDNSLMRUQZNJGS-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2N(C)c2ccc3[nH]ccc3c2)cc1OC
InChIKey: CVSDICVDRQROSJ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 384.44, ALogP 4.89, HBA 5, HBD 1, PSA 74.17, QED 0.53
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Oc2ccc3[nH]ccc3c2)cc1OC
InChIKey: RERJEUOQSXGXHH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 371.4, ALogP 4.91, HBA 5, HBD 1, PSA 80.16, QED 0.54
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2-c2ccc3[nH]ccc3c2)cc1OC
InChIKey: JXNLOQFXGXDNAK-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 355.4, ALogP 4.79, HBA 4, HBD 1, PSA 70.93, QED 0.57
Compound (SMILES): O=c1[nH]c2cc(F)ccc2cc1O
InChIKey: DIUYMCVADDVTRZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 179.15, ALogP 1.37, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCCC3)cc2)ccc2[nH]ccc12
InChIKey: KJYFFRNQSIBKHB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 437.55, ALogP 5.63, HBA 5, HBD 2, PSA 76.97, QED 0.39
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(CCO)CC3)cc2)ccc2[nH]ccc12
InChIKey: IFPLUMSPGLKAOT-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 496.62, ALogP 4.14, HBA 7, HBD 3, PSA 100.44, QED 0.32
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCC(N4CCCC4)CC3)cc2)ccc2[nH]ccc12
InChIKey: FLWBAZOREVFEAD-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 520.68, ALogP 6.09, HBA 6, HBD 2, PSA 80.21, QED 0.29
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2F)c2c(Cl)cccc21
InChIKey: DHTZABNLHNWPEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.59, ALogP 3.97, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C#N)cc2)n1
InChIKey: AXSOUIICIQVSBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.26, ALogP 2.51, HBA 3, HBD 1, PSA 65.78, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Br)cc2)n1
InChIKey: KKOSZUFBVHBOLY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.15, ALogP 3.4, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Oc3ccccc3)cc2)n1
InChIKey: SGZWAYKETLHZDB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 304.35, ALogP 4.43, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(OC(=O)c3ccccc3)cc2)n1
InChIKey: YIXMNFXBDHAPIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.86, HBA 4, HBD 1, PSA 68.29, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(-c3cccnc3)c2)n1
InChIKey: DNLKIKCYGZIASH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.33, ALogP 3.1, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): COc1ccccc1-c1cncc(C(=O)Nc2cccc(C)n2)c1
InChIKey: JHJRKIXDTOTLFA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 319.36, ALogP 3.71, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccccc3)nc2)n1
InChIKey: SJCQCBNYZNABCO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 289.34, ALogP 3.7, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccnc3)nc2)n1
InChIKey: KPQQVSZUIBYUBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 290.33, ALogP 3.1, HBA 4, HBD 1, PSA 67.77, QED 0.8