lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CCCC4CCCCC43)nc21
InChIKey: OHQZQEGFDROPEO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Positive allosteric modulation of mGlu6 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.51, ALogP 3.94, HBA 5, HBD 0, PSA 43.06, QED 0.82
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CCCc4ccccc43)nc21
InChIKey: HTSXWSRQVOMZIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Positive allosteric modulation of mGlu6 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.47, ALogP 3.87, HBA 5, HBD 0, PSA 43.06, QED 0.7
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CCCCC3)nc21
InChIKey: ZJBBCZAWPDDFJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Positive allosteric modulation of mGlu6 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.42, ALogP 2.77, HBA 5, HBD 0, PSA 43.06, QED 0.86
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)OC(C)(C)C)nc21
InChIKey: FYQHOZQRGLULQN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Positive allosteric modulation of mGlu6 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.57, ALogP 3.37, HBA 7, HBD 0, PSA 72.6, QED 0.73
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4)nc21
InChIKey: WEPJXKWFNNWMFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Positive allosteric modulation of mGlu6 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.45, ALogP 1.72, HBA 6, HBD 1, PSA 55.09, QED 0.91
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@@H]4CC[C@H]3CN4C(=O)c3csnn3)nc21
InChIKey: UXKSQZZBCSFGQA-KBPBESRZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.56, ALogP 2.13, HBA 9, HBD 0, PSA 89.15, QED 0.62
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@@H]4CC[C@H]3CN4C(=O)c3ccon3)nc21
InChIKey: SJAWBUCODUVBSE-GJZGRUSLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.51, ALogP 2.26, HBA 8, HBD 0, PSA 89.4, QED 0.64
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@@H]4CC[C@H]3CN4C(=O)c3ccon3)nc21
InChIKey: QMGWNCFCWXUZEI-GJZGRUSLSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Positive allosteric modulation of mGlu6 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.5, ALogP 3.09, HBA 7, HBD 0, PSA 86.16, QED 0.65
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccs4)cc3)c2)c1
InChIKey: FWFXRUBMUFYKGY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 429.5, ALogP 4.74, HBA 5, HBD 2, PSA 94.31, QED 0.44
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCC(=O)O)CC1
InChIKey: NWHQFQGJSWFQRZ-YDYNHKSESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 756.77, ALogP 7, HBA 8, HBD 1, PSA 112.51, QED 0.16
Compound (SMILES): Cc1cc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: DTJBLPKYVYTFNJ-KSMMKXTCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 401.44, ALogP 3.43, HBA 5, HBD 1, PSA 59.45, QED 0.67
Compound (SMILES): Cc1cc2ncc3c(n2n1)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: FSORVSJZIGTUBK-GIJMVEMTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 403.41, ALogP 2.63, HBA 6, HBD 1, PSA 68.68, QED 0.67
Compound (SMILES): Nc1cccc(-c2cccc(-c3cn[nH]c3N)c2)c1
InChIKey: XJQYSQDWCYFLKB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 250.31, ALogP 2.91, HBA 3, HBD 3, PSA 80.72, QED 0.61
Compound (SMILES): Nc1cccc(-c2cccc(-c3c(-c4ccc(O)cc4)n[nH]c3N)c2)c1
InChIKey: BUIBXSQEEVVBFQ-UHFFFAOYSA-N
Target: Cytochrome P450 144 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WPL1
Assay: Binding affinity to Mycobacterium tuberculosis N-terminal His6-tagged truncated CYP144 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 248000 nM (pChEMBL 3.609999895095825)
Descriptors: MW 342.4, ALogP 4.28, HBA 4, HBD 4, PSA 100.95, QED 0.42
Compound (SMILES): Oc1ccc(CNc2[nH]nc(-c3ccc(O)cc3)c2-c2ccc(O)cc2)cc1
InChIKey: YRRFETZFOOWFGO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.41, ALogP 4.47, HBA 5, HBD 5, PSA 101.4, QED 0.36
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCOCC4)cc3)c2)c1
InChIKey: VKLKXFOZNHEBSW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 expressed in Escherichia coli BL21(DE3) cells using Ac-RHK-K(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorescence analysis in presence of NAD+
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 432.48, ALogP 2.85, HBA 6, HBD 2, PSA 106.78, QED 0.59
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccnc3)c2)c1
InChIKey: IVBPXGGEMYKABX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 expressed in Escherichia coli BL21(DE3) cells using Ac-RHK-K(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorescence analysis in presence of NAD+
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 348.36, ALogP 2.41, HBA 5, HBD 2, PSA 107.2, QED 0.71
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccncc3)c2)c1
InChIKey: RQQBJIXYKIFFPH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 expressed in Escherichia coli BL21(DE3) cells using Ac-RHK-K(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorescence analysis in presence of NAD+
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 348.36, ALogP 2.41, HBA 5, HBD 2, PSA 107.2, QED 0.71
Compound (SMILES): CN/C(=N\C#N)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: WYMMYOFAUJTQKL-UWVGGRQHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 994 nM (pChEMBL 6)
Descriptors: MW 246.32, ALogP 0.94, HBA 3, HBD 3, PSA 88.89, QED 0.42
Compound (SMILES): CN/C(=N\C#N)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: WYMMYOFAUJTQKL-ZJUUUORDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 246.32, ALogP 0.94, HBA 3, HBD 3, PSA 88.89, QED 0.42
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnc4nnc(C5CC5)n4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: HFUIIUHINNYZIC-KSMMKXTCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 428.46, ALogP 3.4, HBA 6, HBD 1, PSA 72.34, QED 0.65
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: IFNNFCXXDBDDHG-IUUKEHGRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.41, ALogP 3.13, HBA 5, HBD 1, PSA 59.45, QED 0.69
Compound (SMILES): Cc1ccn2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: PWUZFAOLNAPJQJ-XVGQJIODSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 2.49, HBA 6, HBD 1, PSA 68.68, QED 0.73
Compound (SMILES): Cc1ccnc2c3c(nn12)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: SSWGKXPIZVHKDL-XVGQJIODSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 385.42, ALogP 2.49, HBA 6, HBD 1, PSA 68.68, QED 0.73
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4nccnc4c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: LRWYEPLNZNSEKG-XQAQDONZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 372.38, ALogP 1.58, HBA 7, HBD 1, PSA 81.57, QED 0.74
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LJZGCVPFHDAQAO-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Cbz-Leu-Arg-AMC as substrate incubated for 30 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 462.35, ALogP 4.1, HBA 3, HBD 2, PSA 81.99, QED 0.52
Compound (SMILES): COC(=O)Cn1cc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(Br)c2)NC(=O)c2ccc(-c3ccccc3)cc2)nn1
InChIKey: ANZFZARZEQENJQ-IAPPQJPRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Cbz-Phe-Arg-pNA as substrate incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 645.51, ALogP 3.45, HBA 9, HBD 2, PSA 148.23, QED 0.21
Compound (SMILES): N#C[C@H](COCc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XIICSQSWOYKKRN-VPUSJEBWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Cbz-Phe-Arg-AMC as substrate incubated for 60 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 631.49, ALogP 3.36, HBA 8, HBD 3, PSA 159.23, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O
InChIKey: UBCQDVLHVQEUPW-XRFUAQTBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1004.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCC(=O)NCCCOCCOCCOCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AQJDAJIMJIJQME-RUPCYPOASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 962.12, ALogP -1.47, HBA 13, HBD 12, PSA 357.9, QED 0.01
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BBSFNUWKFPLIJR-JDRZNSOUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: EC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1568.77
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CDSFGYYJZFLWLX-HJJFOVLISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1630.88
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KJUUQMJYKGOSKZ-VAMAGGONSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1949.25
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O
InChIKey: RXENDXVKKZXQPW-CSYVQODNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity against mouse MC4R expressed in HEK293 cells assessed as NDP-MSH-stimulated cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: Kd = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1054.22
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCC(=O)NCCCOCCOCCOCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CVDQYXOEEAGKLB-HPYHLGIWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity against mouse MC4R expressed in HEK293 cells assessed as NDP-MSH-stimulated cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: Kd = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1012.18
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JCKLYCFJKXMTIR-YQCXOBAMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity against mouse MC3R expressed in HEK293 cells assessed as NDP-MSH-stimulated cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: Kd = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1731
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: XKQNBVAZAFAZFL-FTCCNZMVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins by europium donor dye-based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 3.39, HBA 5, HBD 4, PSA 102.82, QED 0.38
Compound (SMILES): CCCCC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: QSDUMEKQISKWQM-CULIEIDSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide substrate incubated for 30 mins by europium donor dye-based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 3.78, HBA 5, HBD 4, PSA 102.82, QED 0.37
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2c(C(=O)O)nn(-c3ccc(Oc4ccccc4)cc3)c2-c2ccc(OC(C)C)cc2)cc1
InChIKey: XMMSWQSSUYVMCR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of FAM-p53TAD peptide from N-terminal 8x His-tagged human MDM2 (25 to 108 residues) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 591.66, ALogP 7.86, HBA 7, HBD 2, PSA 111.91, QED 0.16
Compound (SMILES): O=C1Cc2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)CC3CCN(CCCC(F)(F)F)CC3)c(Cl)cc2N1
InChIKey: OTEIUEJPHNOGBG-ACDBMABISA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Non-competitive inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using varying N-terminal GST-tagged MEKK2 substrate and fixed SAM levels preincubated for 30 mins followed by substrate addition by filter plate assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 591.1, ALogP 3.94, HBA 5, HBD 2, PSA 98.82, QED 0.48
Compound (SMILES): O=C1Cc2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)N3CCC(NCc4ccccc4)CC3)c(Cl)cc2N1
InChIKey: SSDPURPCLGSTBN-NUNAXRQHSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: SMYD3 Biochemical Assay: The assays were all performed in a buffer consisting of 25 mM Tris-Cl pH 8.0, 1 mM TCEP, 0.005% BSG, and 0.005% Tween 20, prepared on the day of use. Compounds in 100% DMSO (1 ul) were spotted into a 384-well white opaque OptiPlate using a Bravo automated liquid handling platform outfitted with a 384-channel head (Agilent Technologies). DMSO (1 ul) was added to Columns 11, 12, 23, 24, rows A-H for the maximum signal control and 1 ul of SAH, a known product and inhibitor of SMYD3, was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control. A cocktail (40 ul) containing the SMYD3 enzyme was added by Multidrop Combi (Thermo-Fisher). The compounds were allowed to incubate with SMYD3 for 30 min at room temperature, then a cocktail (10 ul) containing SAM and MEKK2 was added to initiate the reaction (final volume=51 ul). The final concentrations of the components were as follows: SMYD3 was 0.4 nM, 3H-SAM was 8 nM, MEKK2 was 12 nM, SAH in the minimum signal control wells was 1 mM, and the DMSO concentration was 2%. The assays were stopped by the addition of non-radiolabeled SAM (10 ul) to a final concentration of 100 uM, which dilutes the 3H-SAM to a level where its incorporation into MEKK2 is no longer detectable. Radiolabeled MEKK2 was detected using a scintillation proximity assay (SPA). 10 uL of a 10 mg/mL solution of SPA beads in 0.5 M citric acid was added and the plates centrifuged at 600 rpm for 1 min to precipitate the radiolabeled MEKK2 onto the SPA beads. The plates were then read in a PerkinElmer TopCount plate reader to measure the quantity of 3H-labeled MEKK2 as disintegrations per minute (dpm) or alternatively, referred to as counts per minute (cpm).
Measurement: IC50 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 572.13, ALogP 3.06, HBA 5, HBD 3, PSA 110.85, QED 0.47
Compound (SMILES): CC(NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(Cl)c1
InChIKey: ZEKIJJKMJBIZDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin) by Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.85, ALogP 4.77, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)NC(C)c4c(Cl)cncc4Cl)cc23)ccn1
InChIKey: IDTNHVSQAQYIPW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin) by Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.31, ALogP 5.13, HBA 4, HBD 2, PSA 83.56, QED 0.47
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of N-terminal FLAG-tagged PKCdelta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): COc1cc(CCc2cc(Nc3ncnc4cc(N5CCN6CCCCC6C5)ccc34)n[nH]2)cc(OC)c1
InChIKey: OCMFTUJIRAAZFF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 513.65, ALogP 4.57, HBA 8, HBD 2, PSA 91.43, QED 0.35
Compound (SMILES): CN(C)C(=O)c1cc(CN2CCOc3c(F)cc(F)cc32)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: AKWMLDWUORVTLQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Tight binding affinity to human recombinant PI3Kalpha using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.49, ALogP 3.01, HBA 7, HBD 0, PSA 75.46, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN(C)c4cc(F)cc(F)c4)c3o2)CCO1
InChIKey: VDJLCUIWYWCCEO-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Tight binding affinity to human recombinant PI3Kalpha using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.5, ALogP 3.63, HBA 6, HBD 0, PSA 66.23, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN4CCOc5c(F)cc(F)cc54)c3o2)CCO1
InChIKey: KLYFMVNJPUCDKG-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Tight binding affinity to human recombinant PI3Kalpha using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.51, ALogP 3.4, HBA 7, HBD 0, PSA 75.46, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN4CCOc5ccc(F)cc54)c3o2)CCO1
InChIKey: IKMGXHANXSBCRK-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Tight binding affinity to human recombinant PI3Kalpha using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.52, ALogP 3.26, HBA 7, HBD 0, PSA 75.46, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN4CCOc5c(F)cccc54)c3o2)CCO1
InChIKey: NAHLQGSZCFKYIR-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Tight binding affinity to human recombinant PI3Kalpha using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.52, ALogP 3.26, HBA 7, HBD 0, PSA 75.46, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc(CN2CCOc3ccc(F)cc32)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: YCXOFUQHGUQXFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Tight binding affinity to human recombinant PI3Kalpha using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 467.5, ALogP 2.87, HBA 7, HBD 0, PSA 75.46, QED 0.58
Compound (SMILES): CN(C)C(=O)c1cc(CN2CCOc3c(F)cccc32)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: ZCBWPTBPKMKOLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 467.5, ALogP 2.87, HBA 7, HBD 0, PSA 75.46, QED 0.58
Compound (SMILES): C[C@H]1CN(c2cccc3nc(-c4nc(-c5cc(C(=O)N(C)C)ccn5)cnc4N)n(C)c23)CCN1
InChIKey: FBTRDJIPJVBTHV-HNNXBMFYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CAMK2D (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 471.57, ALogP 2.17, HBA 9, HBD 2, PSA 118.09, QED 0.47
Compound (SMILES): N#Cc1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1
InChIKey: PWRHYRPHBVYXDN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.37, ALogP 3.89, HBA 5, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): CC(C)c1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1
InChIKey: QHEBYEMECQRJMC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.44, ALogP 5.14, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): O=C1NCCN1CCOc1nn(-c2ccccc2F)c2ccc(F)cc12
InChIKey: CNIKHLHYNGKNJM-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of recombinant human Nav1.6 expressed in HEK293 cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.35, ALogP 2.71, HBA 4, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CC[C@H](F)C1
InChIKey: VVMSTQZOIKYVBV-HNNXBMFYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of recombinant human Nav1.3 expressed in HEK293 cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 425.44, ALogP 2.98, HBA 4, HBD 0, PSA 61.68, QED 0.65
Compound (SMILES): CC(C)(O)CC(=O)N1C[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]2C1
InChIKey: RLXGMHWKXRLKHB-RDJZCZTQSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of recombinant human Nav1.6 expressed in HEK293 cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.49, ALogP 2.75, HBA 5, HBD 1, PSA 78.67, QED 0.68
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: XBKGMJNNALFSAJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using 4-hydroxydiclofenac as substrate
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 392.8, ALogP 3.37, HBA 5, HBD 2, PSA 105.39, QED 0.66
Compound (SMILES): CCc1cnc(Oc2ccc(NC(=O)c3ncccc3N)cc2Cl)nc1
InChIKey: PPXUWNRZEJBIOV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using 4-hydroxydiclofenac as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.81, ALogP 3.71, HBA 6, HBD 2, PSA 103.02, QED 0.71
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1
InChIKey: PNROEQYQIZJINW-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 488.58, ALogP 4.12, HBA 6, HBD 4, PSA 103.81, QED 0.22
Compound (SMILES): COc1cc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1
InChIKey: PNROEQYQIZJINW-RUZDIDTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 488.58, ALogP 4.12, HBA 6, HBD 4, PSA 103.81, QED 0.22
Compound (SMILES): COc1cc(CCNCCc2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1
InChIKey: ROTBWFGDDNEYCJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 472.59, ALogP 4.63, HBA 5, HBD 3, PSA 83.58, QED 0.26
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: PGSGTPNUOJTSEM-DEOSSOPVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 437.54, ALogP 3.98, HBA 6, HBD 4, PSA 91.18, QED 0.25
Compound (SMILES): COc1cc(CCNC[C@@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: PGSGTPNUOJTSEM-XMMPIXPASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 437.54, ALogP 3.98, HBA 6, HBD 4, PSA 91.18, QED 0.25
Compound (SMILES): COc1cc(CCNCCc2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: FNDYKBLJPFQMEN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.54, ALogP 4.49, HBA 5, HBD 3, PSA 70.95, QED 0.3
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
InChIKey: VAGMAHDJGBPZIB-QHCPKHFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 492.57, ALogP 3.61, HBA 7, HBD 4, PSA 109.28, QED 0.23
Compound (SMILES): COc1cc(CCNC[C@@H](O)c2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
InChIKey: VAGMAHDJGBPZIB-HSZRJFAPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.57, ALogP 3.61, HBA 7, HBD 4, PSA 109.28, QED 0.23
Compound (SMILES): COc1cc(CCNCCc2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
InChIKey: XFQRGEPJIICUBL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 476.57, ALogP 4.12, HBA 6, HBD 3, PSA 89.05, QED 0.27
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: AFWAVLNIGSUCHI-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of GSK5 and coelenterazine 400a by BRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.36, ALogP 1.81, HBA 6, HBD 4, PSA 91.18, QED 0.44
Compound (SMILES): COc1ccccc1OCCNC[C@@H](O)c1ccc(O)c(O)c1
InChIKey: AFWAVLNIGSUCHI-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 319.36, ALogP 1.81, HBA 6, HBD 4, PSA 91.18, QED 0.44
Compound (SMILES): COc1ccccc1OCCNCCc1ccc(O)c(O)c1
InChIKey: RNAXJKKVCJEZIO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 303.36, ALogP 2.32, HBA 5, HBD 3, PSA 70.95, QED 0.52
Compound (SMILES): COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-QGZVFWFLSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1cc2ccccc2oc1=O
InChIKey: OWEHSUAYDKGZPO-YBFXNURJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 357.39, ALogP 2.28, HBA 6, HBD 2, PSA 114.76, QED 0.42
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1cc2cc(Br)ccc2oc1=O
InChIKey: VBUCMEPVXZQACZ-KEBDBYFISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 23.59 nM (pChEMBL 7.630000114440918)
Descriptors: MW 436.29, ALogP 3.04, HBA 6, HBD 2, PSA 114.76, QED 0.37
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: YPMWYFVHFHAVSY-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 417.86, ALogP 3.88, HBA 7, HBD 2, PSA 101.38, QED 0.46
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: UUBRXVROYUUZMP-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: TR-FRET assay : TR-FRET monitored the formation of 3,4,5-inositol triphosphate molecule that competed with fluorescently labeled PIP3 for binding to the GRP-1 pleckstrin homology domain protein. An increase in phosphatidylinositide 3-phosphate product resulted in a decrease in TR-FRET signal as the labeled fluorophore was displaced from the GRP-1 protein binding site. Class I PI3K isoforms were expressed and purified as heterodimeric recombinant proteins. All assay reagents and buffers for the TR-FRET assay were purchased from Millipore. PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2× Km ATP (75-500 μM), 2 μM PIP2, 5% glycerol 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, and 1% (v/v) DMSO at the following concentrations for each isoform: PI3Kα, PI3Kβ, and PI3Kδ between 25 and 50 pM, and PI3Kγ at 2 nM. The compounds of Table 1, Compound X ((S)-2-(1-((9H-purin-6-yl)amino)ethyl)-5-chloro-3-phenylquinazolin-4(3H)-one) and Compound Y ((S)-4-amino-6-((1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl)amino)pyrimidine-5-carbonitrile), were added to the assay solution and incubated for 30 minutes at 25° C. Additionally, compounds 19 to 116 were added to the assay solution and incubated for 30 minutes at 25° C. The reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 μs delay and 500 μs read window).
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 417.86, ALogP 3.46, HBA 8, HBD 2, PSA 122.51, QED 0.52
Compound (SMILES): COc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](c4c(C)noc4C)SC(N)=N3)c2)cn1
InChIKey: IFMZPRCGPCQBAP-AOMKIAJQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) expressed in baculovirus infected insect cells using BFC as susbtrate incubated for 45 mins by plate reader analysis in presence of NADP+
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 488.52, ALogP 4.03, HBA 9, HBD 2, PSA 128.52, QED 0.55
Compound (SMILES): Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncccn4)cc3F)cc12
InChIKey: PMKRZNNFJGGOGE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.91, ALogP 5.39, HBA 8, HBD 2, PSA 133.23, QED 0.3
Compound (SMILES): CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1
InChIKey: BPMMYKAHRIEVDH-VOQZNFBZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.53, ALogP 4.72, HBA 2, HBD 2, PSA 46.25, QED 0.71
Compound (SMILES): CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: BWKSEIHXZRSETR-VOQZNFBZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells co-expressing GFP assessed as cellular internalization after 45 mins by Hoechst assay
Measurement: EC50 = 0.114 nM (pChEMBL 9.9399995803833)
Descriptors: MW 409.51, ALogP 4.84, HBA 3, HBD 3, PSA 92.78, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: SHFBSNNAMYYULF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.5, ALogP 4.37, HBA 5, HBD 1, PSA 67.6, QED 0.54
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1F
InChIKey: KHQGQEHXELFETD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonistic activity at 5-HT2c receptor (unknown origin) after 10 mins by FLIPR assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 443.49, ALogP 4.5, HBA 5, HBD 1, PSA 67.6, QED 0.52
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2cccc(F)c2)O1
InChIKey: DGXWZILKWMLHJZ-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation activity at human mGluR5A expressed in HEK293(ZF) cells co-expressing rat glutamate-aspartate transporter assessed as increase in L-glutamate-induced Ca2+ flux preincubated for 60 mins followed by L-glutamate addition measured for 100 sec by calcium-4 dye based FLIPR assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 358.37, ALogP 4.14, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2cc(F)ccc2F)O1
InChIKey: HIRXVQATYCZQHB-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGlu5A receptor expressed in HEK293 cells coexpressing rat glutamate-aspartate transporter assessed as induction of Ca2+ release by calcium 4 dye based FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.36, ALogP 4.28, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](O)COc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: NATVOQPMZYYFRA-BNLVXIRVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.51, ALogP 3.05, HBA 7, HBD 3, PSA 109.11, QED 0.58
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/CCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: GJEDKMXFVUIJBT-QEJOXDNVSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.51, ALogP 4.08, HBA 6, HBD 2, PSA 88.88, QED 0.52
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/CCCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: OACWFSQWEUEBBE-HYXNAZNSSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.54, ALogP 4.47, HBA 6, HBD 2, PSA 88.88, QED 0.48
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/COc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: YMDRBQRLLNYQNG-NRUVFZJOSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.48, ALogP 3.69, HBA 6, HBD 2, PSA 88.88, QED 0.72
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](CCCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: XIVLPTBYQGCIIK-YRGVVPAESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.5, ALogP 3.92, HBA 6, HBD 2, PSA 88.88, QED 0.68
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](CCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: WDAHPKREMMAGSE-TWPTVVAISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 389.47, ALogP 3.53, HBA 6, HBD 2, PSA 88.88, QED 0.79
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@@H]4CC[C@H]3CN4C(=O)c3csnn3)nc21
InChIKey: UXKSQZZBCSFGQA-KBPBESRZSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Positive allosteric modulation of mGlu6 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.56, ALogP 2.13, HBA 9, HBD 0, PSA 89.15, QED 0.62
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@@H]4CC[C@H]3CN4C(=O)c3ccon3)nc21
InChIKey: SJAWBUCODUVBSE-GJZGRUSLSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Positive allosteric modulation of mGlu6 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.51, ALogP 2.26, HBA 8, HBD 0, PSA 89.4, QED 0.64
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCC(=O)O)CC1
InChIKey: NWHQFQGJSWFQRZ-YDYNHKSESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate in presence of NADPH
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 756.77, ALogP 7, HBA 8, HBD 1, PSA 112.51, QED 0.16
Compound (SMILES): Cc1cc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: DTJBLPKYVYTFNJ-KSMMKXTCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.44, ALogP 3.43, HBA 5, HBD 1, PSA 59.45, QED 0.67
Compound (SMILES): Cc1cc2ncc3c(n2n1)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: FSORVSJZIGTUBK-GIJMVEMTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.41, ALogP 2.63, HBA 6, HBD 1, PSA 68.68, QED 0.67
Compound (SMILES): Nc1cccc(-c2cccc(-c3cn[nH]c3N)c2)c1
InChIKey: XJQYSQDWCYFLKB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 250.31, ALogP 2.91, HBA 3, HBD 3, PSA 80.72, QED 0.61
Compound (SMILES): Nc1cccc(-c2cccc(-c3c(-c4ccc(O)cc4)n[nH]c3N)c2)c1
InChIKey: BUIBXSQEEVVBFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 342.4, ALogP 4.28, HBA 4, HBD 4, PSA 100.95, QED 0.42
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCOCC4)cc3)c2)c1
InChIKey: VKLKXFOZNHEBSW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 432.48, ALogP 2.85, HBA 6, HBD 2, PSA 106.78, QED 0.59
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccnc3)c2)c1
InChIKey: IVBPXGGEMYKABX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 348.36, ALogP 2.41, HBA 5, HBD 2, PSA 107.2, QED 0.71