lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CC[C@H](C)CC2)CCN1c1ccccn1
InChIKey: SSSGKHDPHYYWFE-BZUAXINKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 301.43, ALogP 2.95, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): C[C@@H]1CN(c2ccccn2)CCN1C(=O)[C@H]1CC[C@H](C(C)(C)C)CC1
InChIKey: MJQFAEORXWJPGL-KZNAEPCWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 343.52, ALogP 3.97, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CC[C@H](C(C)(C)C)CC2)CCN1c1ccccn1
InChIKey: CZZLAXLHICNUBR-KZNAEPCWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.52, ALogP 3.97, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): C[C@@H]1CN(c2ccccn2)CCN1C(=O)C1CC2CCCC(C2)C1
InChIKey: LVVFEOXPNGNNIJ-VGZZGSPPSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 327.47, ALogP 3.34, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): C[C@@H]1CN(C(=O)C2CC3CCCC(C3)C2)CCN1c1ccccn1
InChIKey: DWTUDMHUNLWRAX-VGZZGSPPSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.47, ALogP 3.34, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): C[C@@H]1CN(c2cccnc2)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: RNRFUOUNPXTIRO-NEFAXPCMSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 339.48, ALogP 3.34, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): C[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1c1cccnc1
InChIKey: PXHGSGHOYSMAAU-NEFAXPCMSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.48, ALogP 3.34, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2ccncc2)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: JXIWMHAITZNWFL-NEFAXPCMSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.48, ALogP 3.34, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): C[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1c1ccncc1
InChIKey: HJAGFLDMJKGDLL-NEFAXPCMSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 339.48, ALogP 3.34, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2ncccn2)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: NRYIXXXIFLXNEH-ZIUDEIKKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 340.47, ALogP 2.73, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): C[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1c1ncccn1
InChIKey: KVTATCIMKKPVLU-ZIUDEIKKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.47, ALogP 2.73, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2cnccn2)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: PPMPVGYSGJQRGN-ZIUDEIKKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 340.47, ALogP 2.73, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): C[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1c1cnccn1
InChIKey: PTMVKKWRNWVHAY-ZIUDEIKKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.47, ALogP 2.73, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2ccncn2)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: VOXQZRWPGSQDJN-ZIUDEIKKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 340.47, ALogP 2.73, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): C[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1c1ccncn1
InChIKey: CFLBXSNLGVYEBB-ZIUDEIKKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.47, ALogP 2.73, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2ccccc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: DJGLMCQEPLECRV-DNBYOKIBSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.51, ALogP 3.81, HBA 3, HBD 0, PSA 47.34, QED 0.8
Compound (SMILES): C[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1c1ccccc1C#N
InChIKey: CWRHLZYFJWDGHH-DNBYOKIBSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 363.51, ALogP 3.81, HBA 3, HBD 0, PSA 47.34, QED 0.8
Compound (SMILES): Cc1ccc2c3c1-c1c(ccc(O)c1O)C[C@H]3N(C)CC2.Cl
InChIKey: DSKGEPOZUVDBND-BTQNPOSSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation after 15 mins
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 281.36, ALogP 3.16, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CN1CCc2ccc(Cc3ccccc3)c3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: BXLGENWYVONDKU-FSRHSHDFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation after 15 mins
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 357.45, ALogP 4.44, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): CN1CCc2ccc(CO)c3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: IRXYRIKDFYHMOS-BTQNPOSSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation after 15 mins
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 297.35, ALogP 2.34, HBA 4, HBD 3, PSA 63.93, QED 0.71
Compound (SMILES): CN1CCc2ccc(Cc3ccc(O)cc3)c3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: CEZDNVUWAICKSL-FSRHSHDFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation after 15 mins
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 373.45, ALogP 4.15, HBA 4, HBD 3, PSA 63.93, QED 0.59
Compound (SMILES): CN1CCc2ccc(Cc3ccc(O)c4ccccc34)c3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PHJYNOVRHXVAMX-VZYDHVRKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation after 15 mins
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 423.51, ALogP 5.3, HBA 4, HBD 3, PSA 63.93, QED 0.38
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-MHZLTWQESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-HHHXNRCGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: KVEHVMQJUPMJNA-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: KVEHVMQJUPMJNA-HXUWFJFHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: IDKIRFAIRCIGSS-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): Cc1sc2nc(-c3cc4ccccc4[nH]3)[nH]c(=O)c2c1C
InChIKey: CJILHOQRICFFFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 295.37, ALogP 3.75, HBA 3, HBD 2, PSA 61.54, QED 0.56
Compound (SMILES): Cc1sc2nc(-c3ccc([N+](=O)[O-])o3)[nH]c(=O)c2c1C
InChIKey: CZLCRMYEULHMJE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 291.29, ALogP 2.77, HBA 6, HBD 1, PSA 102.03, QED 0.58
Compound (SMILES): O=c1[nH]c(-c2ccccc2)nc2sc3c(c12)CCCCC3
InChIKey: KBHXDARXJGVERJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 296.4, ALogP 3.92, HBA 3, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): O=C(O)c1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1
InChIKey: PSWJRKMAEZCHCQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 340.4, ALogP 3.62, HBA 4, HBD 2, PSA 83.05, QED 0.7
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2sc3c(c12)CCCCC3
InChIKey: KIWJGGYJLIBLRI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.39, ALogP 4.94, HBA 3, HBD 1, PSA 45.75, QED 0.62
Compound (SMILES): O=c1[nH]c(-c2ccc(O)cc2)nc2sc3c(c12)CCCCC3
InChIKey: HIPCDHDMFWCRML-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 312.39, ALogP 3.63, HBA 4, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): CCCc1c(C)sc2nc(-c3ccc(O)c(O)c3)[nH]c(=O)c12
InChIKey: LKYBQIJQXYYTCW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 316.38, ALogP 3.32, HBA 5, HBD 3, PSA 86.21, QED 0.65
Compound (SMILES): CCCCc1c(C)sc2nc(-c3ccc(O)c(O)c3)[nH]c(=O)c12
InChIKey: DQVXYTBGORBGDA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 330.41, ALogP 3.71, HBA 5, HBD 3, PSA 86.21, QED 0.64
Compound (SMILES): CCCc1c(CC)sc2nc(-c3ccc(O)c(O)c3)[nH]c(=O)c12
InChIKey: HXAFMSQRYGOLLR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 330.41, ALogP 3.58, HBA 5, HBD 3, PSA 86.21, QED 0.64
Compound (SMILES): O=c1[nH]c(-c2ccc(O)c(O)c2)nc2sc3c(c12)CCC3
InChIKey: IMKAGIWATGZXJM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 300.34, ALogP 2.55, HBA 5, HBD 3, PSA 86.21, QED 0.6
Compound (SMILES): O=c1[nH]c(-c2ccc(O)c(O)c2)nc2sc3c(c12)CCCC3
InChIKey: LKVXCRTXGCXFHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 314.37, ALogP 2.94, HBA 5, HBD 3, PSA 86.21, QED 0.6
Compound (SMILES): O=c1[nH]c(-c2ccc(O)c(O)c2)nc2sc3c(c12)CCCCC3
InChIKey: YEAYEEAEMASIJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 328.39, ALogP 3.33, HBA 5, HBD 3, PSA 86.21, QED 0.47
Compound (SMILES): O=c1[nH]c(-c2ccc(O)c(O)c2)nc2sc3c(c12)CCCCCC3
InChIKey: NOCNQVXXENXLPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 342.42, ALogP 3.72, HBA 5, HBD 3, PSA 86.21, QED 0.59
Compound (SMILES): CCCc1c(C)sc2nc(-c3cccc(O)c3O)[nH]c(=O)c12
InChIKey: FJLAWMZPPORSQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 316.38, ALogP 3.32, HBA 5, HBD 3, PSA 86.21, QED 0.65
Compound (SMILES): O=c1[nH]c(-c2cccc(O)c2O)nc2sc3c(c12)CCCCC3
InChIKey: FIGBQUAVHNBTFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 328.39, ALogP 3.33, HBA 5, HBD 3, PSA 86.21, QED 0.47
Compound (SMILES): O=c1[nH]c(-c2ccc(O)cc2O)nc2sc3c(c12)CCCCC3
InChIKey: AVJGXMAKXWFXBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 328.39, ALogP 3.33, HBA 5, HBD 3, PSA 86.21, QED 0.6
Compound (SMILES): Cc1sc2nc(-c3cc(O)ccc3O)[nH]c(=O)c2c1C
InChIKey: UFNRQLOPUOFBMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 288.33, ALogP 2.68, HBA 5, HBD 3, PSA 86.21, QED 0.6
Compound (SMILES): O=c1[nH]c(-c2cc(O)ccc2O)nc2sc3c(c12)CCCCC3
InChIKey: IDQXJWYRVWEWOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 328.39, ALogP 3.33, HBA 5, HBD 3, PSA 86.21, QED 0.47
Compound (SMILES): Cc1sc2nc(-c3cc(O)cc(O)c3)[nH]c(=O)c2c1C
InChIKey: QQCAEWWTDZDASF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 288.33, ALogP 2.68, HBA 5, HBD 3, PSA 86.21, QED 0.64
Compound (SMILES): O=c1[nH]c(-c2cc(O)cc(O)c2)nc2sc3c(c12)CCCCC3
InChIKey: BSFUABVRSHCSPR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 328.39, ALogP 3.33, HBA 5, HBD 3, PSA 86.21, QED 0.6
Compound (SMILES): Cc1sc2nc(-c3cc(O)c(O)c(O)c3)[nH]c(=O)c2c1C
InChIKey: QETDBFVUNCZZSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 304.33, ALogP 2.39, HBA 6, HBD 4, PSA 106.44, QED 0.52
Compound (SMILES): Cc1sc2nc(-c3cc(O)c(O)cc3O)[nH]c(=O)c2c1C
InChIKey: ODJIIGRSMZYNLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.33, ALogP 2.39, HBA 6, HBD 4, PSA 106.44, QED 0.41
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12
InChIKey: JJVAPHYEOZSKJZ-JGCGQSQUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from CGRP receptor in human SK-N-MC cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 638.82, ALogP 3.45, HBA 6, HBD 3, PSA 120.67, QED 0.3
Compound (SMILES): OC[C@H]1O[C@@H](c2cccc(Cc3ccc4cccc-4cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RMKKIBKWWZGSPJ-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-methyl-alpha-D-glucopyranoside accumulation
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 380.44, ALogP 1.9, HBA 5, HBD 4, PSA 90.15, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@H](c2cccc(Cc3cc4cccccc-4c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZZEANMDBFVJFJU-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-methyl-alpha-D-glucopyranoside accumulation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 380.44, ALogP 1.9, HBA 5, HBD 4, PSA 90.15, QED 0.56
Compound (SMILES): Cc1cc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c2cccccc1-2
InChIKey: RGUZWHGCTAFVDA-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-methyl-alpha-D-glucopyranoside accumulation
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 394.47, ALogP 2.21, HBA 5, HBD 4, PSA 90.15, QED 0.54
Compound (SMILES): CCc1c(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc2cccccc1-2
InChIKey: KMALYFQQEFZAGV-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-methyl-alpha-D-glucopyranoside accumulation
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 408.49, ALogP 2.46, HBA 5, HBD 4, PSA 90.15, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](c2cccc(Cc3cc4cccccc-4c3Cc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UNIHNHSXYCGDHY-RLXMVLCYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-methyl-alpha-D-glucopyranoside accumulation
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 470.57, ALogP 3.49, HBA 5, HBD 4, PSA 90.15, QED 0.35
Compound (SMILES): CC(=O)c1c(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc2cccccc1-2
InChIKey: MGZBZOHCCNFPJW-HFBCXCLPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-methyl-alpha-D-glucopyranoside accumulation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 422.48, ALogP 2.1, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3cc4cccccc-4c3)ccc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PNHTZOOMMJXJGI-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-methyl-alpha-D-glucopyranoside accumulation
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 398.43, ALogP 2.04, HBA 5, HBD 4, PSA 90.15, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3cc4cccccc-4c3)ccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HRPXJLWLTSRHQZ-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-methyl-alpha-D-glucopyranoside accumulation
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 414.89, ALogP 2.55, HBA 5, HBD 4, PSA 90.15, QED 0.53
Compound (SMILES): COc1ccc(Cc2cc3cccccc-3c2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: HXFAPXKMKACNGJ-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-methyl-alpha-D-glucopyranoside accumulation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.47, ALogP 1.91, HBA 6, HBD 4, PSA 99.38, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3cc4cccccc-4c3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AGJJCLBOHJQGFA-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-methyl-alpha-D-glucopyranoside accumulation
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.44, ALogP 1.6, HBA 6, HBD 5, PSA 110.38, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4cccccc-4c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HQUXTEVEKMBUEH-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-methyl-alpha-D-glucopyranoside accumulation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.43, ALogP 2.04, HBA 5, HBD 4, PSA 90.15, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cc4cccccc-4c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NXDMHNUITWCVIK-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-methyl-alpha-D-glucopyranoside accumulation
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.89, ALogP 2.55, HBA 5, HBD 4, PSA 90.15, QED 0.53
Compound (SMILES): COc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1cc2cccccc-2c1
InChIKey: QTUDKOOQDHLHDV-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-methyl-alpha-D-glucopyranoside accumulation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 410.47, ALogP 1.91, HBA 6, HBD 4, PSA 99.38, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC2=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: PETYOLVFAQBBFE-QIEFXISYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (25 to 109 amino acids) (unknown origin) after 30 mins by surface plasmon resosnance analysis
Measurement: Kd = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 2211.61
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H]1CSSC[C@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H]3CCCN3C(=O)[C@@H](C)NC(=O)[C@@H](CCCCN)NC2=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIKey: PETYOLVFAQBBFE-RHIJZEKDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (25 to 109 amino acids) (unknown origin) after 30 mins by surface plasmon resosnance analysis
Measurement: Kd = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 2211.61
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)N[C@@H]1CSSC[C@H]2NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H]3CCCN3C(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CSSC[C@H](C(=O)O)NC(=O)[C@@H](CC(N)=O)NC2=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: ZWHDSYOYJKSQRX-RHIJZEKDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (25 to 109 amino acids) (unknown origin) after 30 mins by surface plasmon resosnance analysis
Measurement: Kd = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 2211.61
Compound (SMILES): CCCCCCCCCN(CC(C)(C)C)C(=O)N[C@H]1CCCC[C@@H]1OC(=O)CCNC(=O)[C@@H]1OC(C)(C)OCC1(C)C
InChIKey: NWLFOBZKYXKBOF-NSVAZKTRSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of macrophage ACAT (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 595.87, ALogP 6.33, HBA 6, HBD 2, PSA 106.2, QED 0.17
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: IDKIRFAIRCIGSS-HXUWFJFHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cnn(CCCC)n3)c(OC)c2)CC1
InChIKey: HKOJNCZKZSYFEQ-LJAQVGFWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 549.76, ALogP 5.43, HBA 7, HBD 1, PSA 81.51, QED 0.2
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cnn(CCCC)n3)c(OC)c2)CC1
InChIKey: HKOJNCZKZSYFEQ-GDLZYMKVSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 549.76, ALogP 5.43, HBA 7, HBD 1, PSA 81.51, QED 0.2
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: OVRYUDOMQFGLII-NRFANRHFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 394.58, ALogP 5.24, HBA 3, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: OVRYUDOMQFGLII-OAQYLSRUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 394.58, ALogP 5.24, HBA 3, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZYHOMIXJFJTRKC-XIJWKTHWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity to substance P receptor (1 to 7 amino acids) binding site in rat spinal cord membranes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 899.07, ALogP -4.11, HBA 12, HBD 12, PSA 400.23, QED 0.02
Compound (SMILES): CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FDQKVVSGMVCGPK-IRXDYDNUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 325.41, ALogP 1.03, HBA 3, HBD 3, PSA 84.22, QED 0.68
Compound (SMILES): C[C@](N)(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MWOALLDDMYJYMA-LPHOPBHVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 325.41, ALogP 1.16, HBA 3, HBD 3, PSA 98.21, QED 0.71
Compound (SMILES): CN(C(=O)[C@@H](N)Cc1ccccc1)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DWMKCXGQQSHKOR-IRXDYDNUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 325.41, ALogP 1.11, HBA 3, HBD 2, PSA 89.42, QED 0.8
Compound (SMILES): C[C@@](Cc1ccccc1)(NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O
InChIKey: MMCKDVRYGOZFPK-LPHOPBHVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 325.41, ALogP 1.16, HBA 3, HBD 3, PSA 98.21, QED 0.71
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: VKZHEBWHIAUPNW-IRXDYDNUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 325.41, ALogP 1.03, HBA 3, HBD 3, PSA 84.22, QED 0.71
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1NCC[C@H]1c1ccccc1
InChIKey: SHBYTXUAOAQZPN-BZSNNMDCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 337.42, ALogP 1.34, HBA 3, HBD 3, PSA 84.22, QED 0.74
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1NCC[C@@H]1c1ccccc1
InChIKey: SHBYTXUAOAQZPN-FGTMMUONSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.42, ALogP 1.34, HBA 3, HBD 3, PSA 84.22, QED 0.74
Compound (SMILES): NC(=O)[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@@H](N)Cc1ccccc1
InChIKey: MDHXNDICWFLLQE-BZSNNMDCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-SP1-7 from NK1 receptor (unknown origin) by scintillation counting analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 337.42, ALogP 1.43, HBA 3, HBD 2, PSA 89.42, QED 0.86
Compound (SMILES): NC(=O)[C@H]1[C@@H](c2ccccc2)CCN1C(=O)[C@@H](N)Cc1ccccc1
InChIKey: MDHXNDICWFLLQE-FGTMMUONSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 337.42, ALogP 1.43, HBA 3, HBD 2, PSA 89.42, QED 0.86
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O
InChIKey: JNZMZFQJGGGBNU-JQFCIGGWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 325.41, ALogP 1.33, HBA 3, HBD 3, PSA 98.21, QED 0.72
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O
InChIKey: JNZMZFQJGGGBNU-XOKHGSTOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 325.41, ALogP 1.33, HBA 3, HBD 3, PSA 98.21, QED 0.72
Compound (SMILES): NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: LGHUTVPNFHRBNO-IRXDYDNUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 325.41, ALogP 1.16, HBA 3, HBD 3, PSA 98.21, QED 0.68
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O
InChIKey: GLOHCSYXIQCSMI-IRXDYDNUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 325.41, ALogP 1.08, HBA 3, HBD 3, PSA 98.21, QED 0.71
Compound (SMILES): NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: AVCFCIDQOPUSIK-HOTGVXAUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 329.38, ALogP 0.91, HBA 3, HBD 3, PSA 98.21, QED 0.7
Compound (SMILES): CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChIKey: WQVJHHACXVLGBL-CTMZAJDNSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to LSD1/CoREST (unknown origin) expressed in Escherichia coli
Measurement: Kd = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1203.5
Compound (SMILES): COc1ccc2[nH]c3c(N)cc4cn[nH]c4c3c2c1
InChIKey: CSQCNPVMPAPEKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 252.28, ALogP 2.79, HBA 3, HBD 3, PSA 79.72, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cc2[nH]ncc2c2c1[nH]c1ccccc12
InChIKey: OEZGLXNWDIQDMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 252.23, ALogP 3.11, HBA 3, HBD 2, PSA 87.61, QED 0.4
Compound (SMILES): COc1ccc2[nH]c3c([N+](=O)[O-])cc4[nH]ncc4c3c2c1
InChIKey: MXGVGSLEDSLTIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 282.26, ALogP 3.11, HBA 4, HBD 2, PSA 96.84, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc2[nH]ncc2c2c1[nH]c1ccc(Cl)cc12
InChIKey: VLAUCAGVICCIPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 286.68, ALogP 3.76, HBA 3, HBD 2, PSA 87.61, QED 0.41
Compound (SMILES): COc1ccc2[nH]c3c(N)cc4[nH]ncc4c3c2c1
InChIKey: REPUBUCOCNSHBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 252.28, ALogP 2.79, HBA 3, HBD 3, PSA 79.72, QED 0.46
Compound (SMILES): Nc1cc2[nH]ncc2c2c1[nH]c1ccc(Cl)cc12
InChIKey: LCFKHBLYFTZQEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 256.7, ALogP 3.43, HBA 2, HBD 3, PSA 70.49, QED 0.42
Compound (SMILES): CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ncc(-c5cn(C)cn5)cc4c32)CCO1
InChIKey: KNQKGLODDLNGTC-IRXDYDNUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 459.51, ALogP 3.47, HBA 10, HBD 0, PSA 105.79, QED 0.41
Compound (SMILES): CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4cnc(-c5cn(C)cn5)cc4c32)CCO1
InChIKey: DFVOHJVISHJIGD-HOTGVXAUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 459.51, ALogP 3.47, HBA 10, HBD 0, PSA 105.79, QED 0.41
Compound (SMILES): CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cn(C)cn5)nc4c32)CCO1
InChIKey: IGRNPARNLSUQKX-HOTGVXAUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 459.51, ALogP 3.47, HBA 10, HBD 0, PSA 105.79, QED 0.41
Compound (SMILES): CNc1cnc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIKey: ZGQOYORTUCLRJE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.51, ALogP 3.01, HBA 11, HBD 1, PSA 125.78, QED 0.4
Compound (SMILES): Cn1cc(-c2cnc3oc4c(-c5cscn5)nc(=O)n(CCC5CCCO5)c4c3c2)cn1
InChIKey: SANCCSVGFPHWTN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 448.51, ALogP 3.63, HBA 10, HBD 0, PSA 100.86, QED 0.4