lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)N[C@H]1CCCCNC1=O
InChIKey: ZFZLJMLRYQQQJX-KRWDZBQOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 338.54, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: HWLLYFXDDGGHOE-BCSUUIJWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.31, ALogP 3.83, HBA 3, HBD 2, PSA 56.33, QED 0.76
Compound (SMILES): O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: UZGYTPRTNNUMIN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 389.25, ALogP 4.33, HBA 3, HBD 0, PSA 46.61, QED 0.58
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2Cl)c2ccc(OC(F)(F)F)cc21
InChIKey: TWPKESUBTHRMAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 355.7, ALogP 3.97, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): Cc1c(CNC2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: AFZGUFJUAJQREI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 434.8, ALogP 6.84, HBA 3, HBD 1, PSA 29.85, QED 0.48
Compound (SMILES): Cc1c(CNC2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1cccnc1
InChIKey: ZISZDFROUCQXSA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 401.34, ALogP 5.58, HBA 4, HBD 1, PSA 42.74, QED 0.61
Compound (SMILES): Cc1ccc(-c2c(C)c(CNC3CCCC3)nn2-c2ncc(Cl)cc2Cl)cn1
InChIKey: ALMZVCUSOYGRHT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 416.36, ALogP 5.29, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Cc1ccc(-c2c(C)c(CNC3CCCC3F)nn2-c2ncccc2Cl)cn1
InChIKey: YPPWGAAMPXLSEU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.9, ALogP 4.58, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): Cc1ccc(-c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2-c2ncccc2Cl)cn1
InChIKey: BUSSQQRPMMHCBN-SJORKVTESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 399.9, ALogP 4.58, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): Cc1ccc(-c2c(C)c(CNC3CCC(F)(F)C3)nn2-c2ncccc2Cl)cn1
InChIKey: DMJMZMXUINSYIJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 417.89, ALogP 4.88, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): Cc1ncc(-c2c(C)c(CNC3CCCC3)nn2-c2ncccc2Cl)cc1F
InChIKey: VMGWUSHQPDSHSZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 399.9, ALogP 4.77, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)N(S(N)(=O)=O)CC2
InChIKey: YWUXDDWSEKTAKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.42, ALogP 1.76, HBA 6, HBD 1, PSA 125, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccc(N)c1)N(S(N)(=O)=O)CC2
InChIKey: QGMOEZSXVNPSJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 363.44, ALogP 1.44, HBA 5, HBD 2, PSA 107.88, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(N)cc1)N(S(N)(=O)=O)CC2
InChIKey: LRJPUNGMUDNTMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.44, ALogP 1.44, HBA 5, HBD 2, PSA 107.88, QED 0.8
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccon4)cc3)cc2n(CCC)c1=O
InChIKey: LXNNIFUVBOKDQQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 451.48, ALogP 3.72, HBA 8, HBD 2, PSA 124.15, QED 0.42
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4cc[nH]n4)cc3)cc2n(CCC)c1=O
InChIKey: CEGVPHFDDXVRAO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 450.5, ALogP 3.45, HBA 7, HBD 3, PSA 126.8, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: SSIOBYFRODJHEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 564.09, ALogP 5.09, HBA 7, HBD 1, PSA 92.57, QED 0.32
Compound (SMILES): Cc1ccc(-n2nccn2)c(CN2CCCN(c3ncc4ccccc4n3)CC2)c1
InChIKey: MBKVGBNMRHFEES-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 399.5, ALogP 3.23, HBA 7, HBD 0, PSA 62.97, QED 0.53
Compound (SMILES): C=CCCCc1ccc2cc(N3CCCN(C(=O)c4cc(CC=C)ccc4-n4nccn4)CC3)ccc2c1
InChIKey: ICNLTYPKWZKTMW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.67, ALogP 6.01, HBA 5, HBD 0, PSA 54.26, QED 0.21
Compound (SMILES): O=C1c2cc(ccc2-n2nccn2)CCCCc2ccc3cc(ccc3c2)N2CCCN1CC2
InChIKey: SZUIDOQANHQPGL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 451.57, ALogP 4.65, HBA 5, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): CC(C)c1onc(CNc2c(Cl)cncc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: AYBHGBNYWWOHIR-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 572.88, ALogP 8.21, HBA 6, HBD 2, PSA 97.48, QED 0.18
Compound (SMILES): CC(C)c1onc(CSc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: NAIHAYGSHRTGKM-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 588.94, ALogP 9.5, HBA 5, HBD 1, PSA 72.56, QED 0.15
Compound (SMILES): CC(C)c1onc(C[S+]([O-])c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: QMDSMBFIKFKGBD-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 604.94, ALogP 8.51, HBA 5, HBD 1, PSA 95.62, QED 0.14
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cccc4ncsc34)o2)c1
InChIKey: KODBDIFHMBDFOH-LBPRGKRZSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of human PXR
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 513.51, ALogP 4.18, HBA 9, HBD 2, PSA 124.75, QED 0.35
Compound (SMILES): CCOC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1
InChIKey: VOHDRNMYQAWLKL-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 496.61, ALogP 3.41, HBA 7, HBD 2, PSA 122.24, QED 0.55
Compound (SMILES): CCCOC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1
InChIKey: IGDBRYFDPWPBAI-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 510.63, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): CCCCOC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1
InChIKey: KLPSRFNMJRNHAH-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 524.66, ALogP 4.19, HBA 7, HBD 2, PSA 122.24, QED 0.42
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OCC(C)C)CC3)s2)cc1
InChIKey: VZIBNJOTVVYOSZ-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 524.66, ALogP 4.05, HBA 7, HBD 2, PSA 122.24, QED 0.48
Compound (SMILES): CCCCCCCCCCC(C)C(=O)N[C@H]1CCCCNC1=O
InChIKey: LCKNKTARBAYCCV-DJNXLDHESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.51, ALogP 3.94, HBA 2, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): NC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1
InChIKey: QMGMALTZHHCWGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 315.35, ALogP 1.58, HBA 3, HBD 3, PSA 119.04, QED 0.68
Compound (SMILES): Cc1ncc(-c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2-c2ncccc2Cl)cc1F
InChIKey: CTNODSDKBPJKAA-CVEARBPZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 417.89, ALogP 4.72, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2cccc3[nH]ccc23)cc1OC
InChIKey: ALLMHFJXFWBPDH-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 370.41, ALogP 4.86, HBA 5, HBD 2, PSA 82.96, QED 0.52
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2OC)cc1OC
InChIKey: DMTWTBBJQAQFID-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.44, ALogP 4.87, HBA 6, HBD 2, PSA 92.19, QED 0.48
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2F)cc1OC
InChIKey: MEAHLUNWZGONEH-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 388.4, ALogP 5, HBA 5, HBD 2, PSA 82.96, QED 0.5
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc3c(ccn3C)c2C)cc1OC
InChIKey: JSYNGGRTKCWJMF-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.47, ALogP 5.18, HBA 6, HBD 1, PSA 72.1, QED 0.5
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccccc2)ccc2[nH]ccc12
InChIKey: BVCPWHHJIAYYTM-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 324.39, ALogP 5.15, HBA 3, HBD 2, PSA 64.5, QED 0.55
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
InChIKey: OHQBRPBJOMAGLO-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 354.41, ALogP 5.16, HBA 4, HBD 2, PSA 73.73, QED 0.53
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: JAKXALAHCLXZAI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 547.63, ALogP 4.58, HBA 7, HBD 1, PSA 92.57, QED 0.35
Compound (SMILES): CC(C)c1onc(CS(=O)(=O)c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: KVQMNTVVWYANMG-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 620.94, ALogP 8.18, HBA 6, HBD 1, PSA 106.7, QED 0.18
Compound (SMILES): CC(C)c1onc(COc2ccccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: QZVZJGSLHFLYBE-ZHACJKMWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 538.43, ALogP 8.13, HBA 5, HBD 1, PSA 81.79, QED 0.21
Compound (SMILES): CC(C)c1onc(COc2cccc(Cl)c2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: XAGBFVHMYJKRFK-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 538.43, ALogP 8.13, HBA 5, HBD 1, PSA 81.79, QED 0.21
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HXWWNIUEVOHPKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 282.66, ALogP 2.25, HBA 4, HBD 1, PSA 68, QED 0.74
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(CC)CC)CC3)s2)cc1
InChIKey: FKFXZYVMDNOTOS-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 538.69, ALogP 4.58, HBA 7, HBD 2, PSA 122.24, QED 0.43
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OCC(C)(C)C)CC3)s2)cc1
InChIKey: UFVAMNFOSNVREZ-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 538.69, ALogP 4.44, HBA 7, HBD 2, PSA 122.24, QED 0.48
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)s2)cc1
InChIKey: WCUFVZOKFLTYIS-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 524.66, ALogP 4.19, HBA 7, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC4CCCC4)CC3)s2)cc1
InChIKey: HRESAHCPDRLLRL-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 536.67, ALogP 4.34, HBA 7, HBD 2, PSA 122.24, QED 0.49
Compound (SMILES): COc1cccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1
InChIKey: DVHIIOLZYZNPJG-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 354.41, ALogP 5.16, HBA 4, HBD 2, PSA 73.73, QED 0.53
Compound (SMILES): COc1ccccc1-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C
InChIKey: NJADSZALPMCYLV-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 354.41, ALogP 5.16, HBA 4, HBD 2, PSA 73.73, QED 0.53
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCOCC3)cc2)ccc2[nH]ccc12
InChIKey: YUZANCJQMKLODH-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.55, ALogP 4.86, HBA 6, HBD 2, PSA 86.2, QED 0.42
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: LTGPAFCQBMWTBC-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 466.59, ALogP 4.78, HBA 6, HBD 2, PSA 80.21, QED 0.41
Compound (SMILES): Cc1cc2[nH]ccc2cc1Nc1c(C#N)cncc1-c1ccc(OCCN2CCN(C)CC2)cc1
InChIKey: UOHOMVNTUXAPFC-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 466.59, ALogP 4.78, HBA 6, HBD 2, PSA 80.21, QED 0.41
Compound (SMILES): CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(OC)c(-c3nc(C(=O)NCCCN4CCOCC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2
InChIKey: ATHBTCOFQCXOFU-DDKZQSMASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 1509.72
Compound (SMILES): Cc1ccc(N(C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)c2ccc(F)cc2)cc1
InChIKey: SPPVYRMMRKTURF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 471.62, ALogP 6.35, HBA 2, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): Cc1ccc(N(C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)c2ccc(C)cc2)cc1
InChIKey: KWMMLXRVWDEIDY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 467.66, ALogP 6.52, HBA 2, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): Cc1ccc(N(C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)c2cccc(F)c2)cc1
InChIKey: PYGPEGZKDLTLHJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 471.62, ALogP 6.35, HBA 2, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): CC(C)c1onc(COc2ccc(Cl)cc2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: RUIANLHQUZLHGM-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 538.43, ALogP 8.13, HBA 5, HBD 1, PSA 81.79, QED 0.21
Compound (SMILES): Cc1cccc(Cl)c1OCc1noc(C(C)C)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: YXUXKJYEKFJQIU-ZHACJKMWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 552.45, ALogP 8.44, HBA 5, HBD 1, PSA 81.79, QED 0.2
Compound (SMILES): Cc1cccc(C)c1OCc1noc(C(C)C)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: FCAIIXKRVYSGEA-VAWYXSNFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 532.04, ALogP 8.09, HBA 5, HBD 1, PSA 81.79, QED 0.21
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: IRFDEDLBWHFGGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC4CCOCC4)CC3)s2)cc1
InChIKey: RTBMQALBDMCUCU-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 552.67, ALogP 3.57, HBA 8, HBD 2, PSA 131.47, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)NC(C)(C)C)CC3)s2)cc1
InChIKey: SLNHKZUUBJBCKF-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 509.65, ALogP 3.38, HBA 6, HBD 3, PSA 125.04, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)NC(C)C)CC3)s2)cc1
InChIKey: IMLFQSRCUZAGNQ-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 495.62, ALogP 2.99, HBA 6, HBD 3, PSA 125.04, QED 0.52
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)NC(C)C)CC3)s2)cc1
InChIKey: JWKIHGMBZXIUII-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 509.65, ALogP 3.38, HBA 6, HBD 3, PSA 125.04, QED 0.48
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(=O)c4ccc(F)cc4)cc3)cc2)cc1)C(=O)O
InChIKey: ZHXMXRVBOZWQPF-GDLZYMKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.63, ALogP 5.69, HBA 5, HBD 2, PSA 109.77, QED 0.23
Compound (SMILES): OC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1)c1ccccc1
InChIKey: CLYMVAVVSSYJKT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 369.51, ALogP 5.29, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): OC1(c2ccccc2)CC2CCCC(C1)N2C(c1ccccc1)c1ccccc1
InChIKey: SDVZRKUEUJWWHJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 383.54, ALogP 5.68, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): Cc1ccccc1C(c1ccccc1C)N1C2CCC1CC(O)(c1ccccc1)C2
InChIKey: LOSJNRBXNQTUNT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 397.56, ALogP 5.91, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): OC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: FRMIDCOICRIAHB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 438.4, ALogP 6.6, HBA 2, HBD 1, PSA 23.47, QED 0.5
Compound (SMILES): O=C1Nc2cc(/C=C/c3ccccc3)ccc2C1=O
InChIKey: ZQOJVXBKHOCLGH-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant wild-type MAOB from human liver expressed in Pichia pastoris
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 249.27, ALogP 2.99, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1Cl
InChIKey: AGSJCDZPIJHFJN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.35, ALogP 6.16, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(=O)C4CCCCC4)cc3)cc2)cc1)C(=O)O
InChIKey: CYVZQRKPMGDNKM-GDLZYMKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.69, ALogP 6.08, HBA 5, HBD 2, PSA 109.77, QED 0.28
Compound (SMILES): OC1CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: IWOBORNYYLIANT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.3, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): O=C1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21
InChIKey: FYMVPXHEVZKMBP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 311.36, ALogP 3.49, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Fc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: IXCUXQYCEDZXOJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 297.37, ALogP 3.85, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)s1
InChIKey: MWWDXQSFHDZMRK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 561.28, ALogP 5.95, HBA 5, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)cc1
InChIKey: JGTIIKHYSZFICL-AREMUKBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.62, ALogP 5.16, HBA 5, HBD 2, PSA 109.77, QED 0.35
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc4c(c3)CCCC4=O)cc2)cc1)C(=O)O
InChIKey: OJALZWLVBUFAQK-HHHXNRCGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.61, ALogP 4.84, HBA 5, HBD 2, PSA 109.77, QED 0.43
Compound (SMILES): OC1(c2cncs2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: KQUFTAYTBYGDSF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 445.42, ALogP 6.05, HBA 4, HBD 1, PSA 36.36, QED 0.53
Compound (SMILES): OC1(c2cccnn2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: IRRWZIHKAODIIS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 3759 nM (pChEMBL 5.420000076293945)
Descriptors: MW 440.37, ALogP 5.39, HBA 4, HBD 1, PSA 49.25, QED 0.59
Compound (SMILES): OC1(c2cccnc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: IWADOPWWRIXIBC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 439.39, ALogP 5.99, HBA 3, HBD 1, PSA 36.36, QED 0.54
Compound (SMILES): Cc1ccnc(C2(O)CC3CCC(C2)N3C(c2ccccc2Cl)c2ccc(C)cc2Cl)c1
InChIKey: VAZISNGVORVHPA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 467.44, ALogP 6.61, HBA 3, HBD 1, PSA 36.36, QED 0.47
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3cccc(Cl)c3)nc12
InChIKey: UORHIBXCPUHXFY-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1b
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 302.76, ALogP 3.01, HBA 3, HBD 2, PSA 74.43, QED 0.78
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OC(F)(F)F)nc12
InChIKey: RCKCFOKBILAFJF-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1a
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.32, ALogP 3.26, HBA 4, HBD 2, PSA 83.66, QED 0.75
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCc3ccccc3)nc12
InChIKey: ZQBYOGSAPCTBKD-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1a
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 374.44, ALogP 3.94, HBA 4, HBD 2, PSA 83.66, QED 0.54
Compound (SMILES): Cc1c(C(=O)NN2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIKey: PCPLUKDORVRLOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.8, ALogP 5.61, HBA 5, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIKey: JYYURKUOQRPFLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 471.8, ALogP 4.85, HBA 6, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIKey: FQCPRCTUZIOXEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 495.86, ALogP 6.25, HBA 5, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): COc1ccccc1-c1noc(C(C)C)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: XUGMYUHKCMKFGS-VAWYXSNFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 503.98, ALogP 7.57, HBA 5, HBD 1, PSA 81.79, QED 0.24
Compound (SMILES): CC(C)c1onc(-c2ccc(S(C)(=O)=O)cc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: AAXFUEIVDMVUPT-BQYQJAHWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.49, ALogP 7.62, HBA 6, HBD 1, PSA 106.7, QED 0.2
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(c2cccc(F)c2)C3)c(Cl)c1
InChIKey: VJRCPSOJOMCOFO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 470.42, ALogP 7.04, HBA 2, HBD 1, PSA 23.47, QED 0.44
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(c2ccncn2)C3)c(Cl)c1
InChIKey: JKCGUKCHGQOSKC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 454.4, ALogP 5.7, HBA 4, HBD 1, PSA 49.25, QED 0.55
Compound (SMILES): COc1ccc(CC2(O)CC3CCC(C2)N3C(c2ccccc2Cl)c2ccc(C)cc2Cl)nc1
InChIKey: FCAIKVZTCKWJCO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 497.47, ALogP 6.4, HBA 4, HBD 1, PSA 45.59, QED 0.43
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(C2CCCC2)C3)c(Cl)c1
InChIKey: YGFSELHJBBVVGT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 444.45, ALogP 6.94, HBA 2, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12
InChIKey: DQQIKKSUASWOMX-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1a
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 397.48, ALogP 2.07, HBA 6, HBD 2, PSA 96.13, QED 0.63
Compound (SMILES): CC(C)c1nn(C)c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12
InChIKey: MMFHEXODWCOMFW-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1c
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 411.51, ALogP 2.08, HBA 7, HBD 1, PSA 85.27, QED 0.64
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3OCCN3CCOCC3)nc12
InChIKey: DHNHXAUERSTPRA-JKSUJKDBSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.53, ALogP 2.22, HBA 6, HBD 2, PSA 96.13, QED 0.74
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)CN3CCCC3)nc12
InChIKey: SEYCIBHCEGUQNB-LSDHHAIUSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in SF9 cells by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 400.53, ALogP 2.08, HBA 5, HBD 3, PSA 106.77, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3ccc4c(c3)OCO4)c3ccccc23)n1
InChIKey: CTGYAMJYVHWJJD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 449.47, ALogP 3.89, HBA 9, HBD 1, PSA 113.53, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)c(C(=O)NCc2ccc(Cl)c(Cl)c2)c1)OCc1ccccc1
InChIKey: YYLZEIUVJBDDJF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of delta-(9)-desaturase from human HepG2 cells
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 522.39, ALogP 6.86, HBA 5, HBD 2, PSA 89.55, QED 0.26
Compound (SMILES): O=C(Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1)OCc1ccccc1
InChIKey: PWCLVFVMJUISEY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of delta-(9)-desaturase from human HepG2 cells
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 454.31, ALogP 5.5, HBA 5, HBD 1, PSA 73.22, QED 0.43
Compound (SMILES): O=C(Nc1ccc2ncn(Cc3ccc(Cl)cc3)c(=O)c2c1)OCc1ccccc1
InChIKey: NKEFSVLJXCEEQY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of delta-(9)-desaturase from human HepG2 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.87, ALogP 4.85, HBA 5, HBD 1, PSA 73.22, QED 0.5
Compound (SMILES): O=C(Nc1ccc2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c2c1)OCc1ccccc1
InChIKey: LDXYQWNHOVBYJK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of delta-(9)-desaturase from human HepG2 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 437.86, ALogP 4.99, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIKey: UEXACWCPSKCHSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 483.85, ALogP 6.25, HBA 5, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1
InChIKey: VXJZFSDRFQFZOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human cannabinoid CB2 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 19540 nM (pChEMBL 4.710000038146973)
Descriptors: MW 528.3, ALogP 6.36, HBA 5, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1cccs1
InChIKey: PNDOAVAJDVVHRR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 435.38, ALogP 5.35, HBA 5, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): CC(C)c1nc(O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: KPEQDIMLMKNWLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 410.3, ALogP 6.49, HBA 4, HBD 1, PSA 58.9, QED 0.42
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cncc3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: JTRRVYQZHXAOGI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 550.44, ALogP 7.91, HBA 6, HBD 1, PSA 90.38, QED 0.22
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)c[n+]([O-])cc3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: VRMXGSVXDWHDBL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 566.44, ALogP 7.15, HBA 6, HBD 1, PSA 104.43, QED 0.17
Compound (SMILES): Cc1cc(OCc2c(-c3cc[nH]c(=O)c3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: IGFMLRPJVRKHEF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 532, ALogP 6.55, HBA 6, HBD 2, PSA 110.35, QED 0.25
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(C2CCNC2=O)C3)c(Cl)c1
InChIKey: ZVWINNTVUYULMY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 459.42, ALogP 4.89, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(C2CCCN2Cc2ccccc2)C3)c(Cl)c1
InChIKey: AJROZQRQWUWULZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1553 nM (pChEMBL 5.809999942779541)
Descriptors: MW 535.56, ALogP 7.41, HBA 3, HBD 1, PSA 26.71, QED 0.36
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(C2=NCCCN2)C3)c(Cl)c1
InChIKey: OGBPNOCDUFGYRD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 458.43, ALogP 5.14, HBA 4, HBD 2, PSA 47.86, QED 0.67
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(CCCO)C3)c(Cl)c1
InChIKey: BUFJQMQIISLUKT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 434.41, ALogP 5.52, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)CC3CCOCC3)nc12
InChIKey: YYXRNUDRJVHKAD-JKSUJKDBSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1c
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 415.54, ALogP 2.8, HBA 5, HBD 3, PSA 112.76, QED 0.67
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)NCCCN3CCOCC3)nc12
InChIKey: WXHYNZHWBZIGJP-DLBZAZTESA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1c
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 459.6, ALogP 1.89, HBA 6, HBD 4, PSA 128.03, QED 0.45
Compound (SMILES): Cc1ccc(N[C@@H]2CCCC[C@H]2Cc2nc3c(C(C)C)n[nH]c3c(=O)[nH]2)nn1
InChIKey: PMRWYXIODMVINY-UONOGXRCSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1c
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 381.48, ALogP 3.08, HBA 6, HBD 3, PSA 112.24, QED 0.63
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncccn3)nc12
InChIKey: BJVCVIRGZHSCSW-QWHCGFSZSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1a
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 367.46, ALogP 2.77, HBA 6, HBD 3, PSA 112.24, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(Cn2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)cc1
InChIKey: QZXSGNXXLPBXBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 462.51, ALogP 4.12, HBA 8, HBD 2, PSA 124.17, QED 0.44
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1
InChIKey: CCCJIBQGIOQMQF-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.54, ALogP 3.32, HBA 5, HBD 4, PSA 99.27, QED 0.27
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: FSACXLQYORFFJK-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 421.5, ALogP 2.54, HBA 6, HBD 4, PSA 103.71, QED 0.35