lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@@H]1C[C@H](OCc2ccc(F)cc2)CC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: WCHFHKCWWZOPBX-WXFUMESZSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.51, ALogP 4.5, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): O[C@@H]1Cc2cccc(OC/C=C/I)c2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: ZELYQBXNENJYKG-HFFNVBOQSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 489.4, ALogP 4.72, HBA 3, HBD 1, PSA 32.7, QED 0.62
Compound (SMILES): O[C@@H]1Cc2cccc(OCCCF)c2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: AQNQNDPQJNNSPW-DHIUTWEWSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 383.51, ALogP 4.13, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: LPKFQRWENWIWJE-LGJNPRDNSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 416.49, ALogP 3.63, HBA 5, HBD 4, PSA 107.19, QED 0.26
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCc2ccc(OC)cc2)cc1
InChIKey: XCFKWYHAKGPMBK-YDZHTSKRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 1623 nM (pChEMBL 5.789999961853027)
Descriptors: MW 393.45, ALogP 3.11, HBA 6, HBD 3, PSA 100.63, QED 0.4
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCc2cccc(OC)c2)cc1
InChIKey: CWTQLPARGRCVGO-YDZHTSKRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 393.45, ALogP 3.11, HBA 6, HBD 3, PSA 100.63, QED 0.4
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCc2cccc(NC(C)=O)c2)cc1
InChIKey: ZJLVBWVUNPHJOZ-ZMOGYAJESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 1746 nM (pChEMBL 5.760000228881836)
Descriptors: MW 420.47, ALogP 3.06, HBA 6, HBD 4, PSA 120.5, QED 0.33
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2c2nc3ccccc3c(=O)n2C)cc1
InChIKey: GJVGEBNKLKJRMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 394.48, ALogP 4.6, HBA 5, HBD 0, PSA 50.49, QED 0.51
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2nc3ccccc3c(=O)n2C)cc1
InChIKey: ZWLSGCSOGXPGCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 410.48, ALogP 4.3, HBA 6, HBD 0, PSA 59.72, QED 0.5
Compound (SMILES): Cn1c(N2N=C(c3ccccc3)CC2c2ccc(Br)cc2)nc2ccccc2c1=O
InChIKey: BDJWWNSBQCHNKP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 459.35, ALogP 5.05, HBA 5, HBD 0, PSA 50.49, QED 0.43
Compound (SMILES): Cn1c(=S)[nH]c2ccccc2c1=O
InChIKey: NVINMHFLRZHVKS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 30180 nM (pChEMBL 4.519999980926514)
Descriptors: MW 192.24, ALogP 1.6, HBA 3, HBD 1, PSA 37.79, QED 0.64
Compound (SMILES): Cn1c(NN)nc2ccccc2c1=O
InChIKey: BQDOAXFBKRUNTF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 25230 nM (pChEMBL 4.599999904632568)
Descriptors: MW 190.21, ALogP 0.22, HBA 5, HBD 2, PSA 72.94, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: LEVVVKHQSKYBMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 379.46, ALogP 1.56, HBA 4, HBD 4, PSA 121.52, QED 0.56
Compound (SMILES): NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1
InChIKey: BPEJBYDTMVTZIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 268.27, ALogP -1.15, HBA 6, HBD 2, PSA 138.78, QED 0.71
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](Nc2nc(=O)c3ccccc3[nH]2)[C@@H]1O
InChIKey: LMYRBYPKJWRLSB-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 362.39, ALogP 2.48, HBA 6, HBD 3, PSA 111.03, QED 0.65
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](Sc2nc3cc(Cl)ccc3[nH]2)[C@@H]1O
InChIKey: VARRSKARLLYXHL-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 385.88, ALogP 4.45, HBA 5, HBD 2, PSA 81.93, QED 0.68
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2noc3cc(Cl)ccc23)[C@@H]1O
InChIKey: HMESFDASGINKAR-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 370.79, ALogP 4, HBA 6, HBD 1, PSA 88.51, QED 0.73
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2nsc3ccccc23)[C@@H]1O
InChIKey: GURDVGRUKKEOMT-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 352.42, ALogP 3.82, HBA 6, HBD 1, PSA 75.37, QED 0.76
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](Nc2noc3cc(Cl)ccc23)[C@@H]1O
InChIKey: LHXSEOJHGRJAFT-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 369.81, ALogP 4.04, HBA 6, HBD 2, PSA 91.31, QED 0.71
Compound (SMILES): FC(F)(Cl)Oc1ccc(Nc2nnc(-c3cccc(Cl)c3)c3ccccc23)cc1
InChIKey: QIWZCABGCJCNDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.26, ALogP 6.86, HBA 4, HBD 1, PSA 47.04, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2O)[C@H]1O
InChIKey: KXVUZKNOAXDIED-LNAOLWRRSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Homo sapiens
UniProt: P07998
Assay: Inhibition of RNase A
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 637.39, ALogP -2.52, HBA 18, HBD 7, PSA 305.92, QED 0.11
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1
InChIKey: HQIDPEYTETUCNF-XVFCMESISA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine pancreatic RNase A by spectrophotometric method
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.18, ALogP -2.73, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1
InChIKey: FOGRQMPFHUHIGU-XVFCMESISA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine pancreatic RNase A by spectrophotometric method
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 324.18, ALogP -2.73, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChIKey: DVRZIJICSFNOMF-SLFMBYJQSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine pancreatic RNase A by spectrophotometric method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 651.42, ALogP -2.21, HBA 18, HBD 7, PSA 305.92, QED 0.11
Compound (SMILES): FC(F)(F)c1ccc(-n2cnnc2SCc2nc(COc3c(Cl)cccc3Cl)no2)cc1
InChIKey: UUZRVUXGULNUHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 502.31, ALogP 5.85, HBA 8, HBD 0, PSA 78.86, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cc(Br)c(Cl)s2)c1
InChIKey: QNBDIJUSIIMDQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 509.83, ALogP 3.98, HBA 7, HBD 1, PSA 84.94, QED 0.59
Compound (SMILES): C/C=C/C(=O)Nc1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: DLDLSHFGFDPLKJ-DUXPYHPUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 383.25, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): O=C(/C=C/CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)Nc1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: SCSLORCEUWUUBT-YCRREMRBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 724.42, ALogP 8.11, HBA 8, HBD 4, PSA 133.82, QED 0.11
Compound (SMILES): C=CC(=O)Nc1cc2ncnc(Nc3cccc(Cl)c3)c2cn1
InChIKey: JLQRADYFPOJVLJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 325.76, ALogP 3.55, HBA 5, HBD 2, PSA 79.8, QED 0.72
Compound (SMILES): C=CC(=O)NC1=CC=C2N=CN=C(Nc3cccc(Cl)c3)C21
InChIKey: RTCNGBCVMDIFBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 312.76, ALogP 2.89, HBA 4, HBD 2, PSA 65.85, QED 0.84
Compound (SMILES): CN(N)C/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ccnc2cn1
InChIKey: FHJYOQCADPXZHS-ZZXKWVIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 427.31, ALogP 3.44, HBA 6, HBD 3, PSA 96.17, QED 0.32
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CC[C@@H](C(N)=O)C1
InChIKey: BORKFJDWZHJYIA-GFCCVEGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.88, ALogP 3.48, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CNC(=O)[C@H]1CCCCN1C
InChIKey: LLRYWSSZZNXGSL-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.94, ALogP 4.28, HBA 6, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN(C)[C@H](C)C(N)=O
InChIKey: NZOUYCUXQQRUNF-LLVKDONJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 417.87, ALogP 3.48, HBA 6, HBD 2, PSA 93.37, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN(C)[C@@H](C)C(N)=O
InChIKey: NZOUYCUXQQRUNF-NSHDSACASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.87, ALogP 3.48, HBA 6, HBD 2, PSA 93.37, QED 0.61
Compound (SMILES): O=P([O-])([O-])C(CCCc1ccc(-c2ccc(F)cc2F)cc1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: WXGMKTAXEBNADL-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 406.34, ALogP 3.35, HBA 3, HBD 3, PSA 111.9, QED 0.48
Compound (SMILES): CCCOc1cccc(-c2ccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)c1.[K+].[K+].[K+]
InChIKey: AJZPLUDFUHWRHS-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 428.44, ALogP 3.86, HBA 4, HBD 3, PSA 121.13, QED 0.39
Compound (SMILES): O=P([O-])([O-])C(Cc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: ABMWSVLNUPGRDZ-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 358.31, ALogP 2.41, HBA 4, HBD 3, PSA 121.13, QED 0.54
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCN)[C@@H](O)[C@H]1O
InChIKey: KJVMCALMIOVPAW-IDTAVKCVSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 337.38, ALogP -1.77, HBA 10, HBD 4, PSA 148.57, QED 0.5
Compound (SMILES): CCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccc(OC)nc2OC)n1
InChIKey: NSMIFZBHUSVSID-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 513.6, ALogP 4.39, HBA 8, HBD 1, PSA 98.7, QED 0.28
Compound (SMILES): COc1cc(OC)cc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)c1
InChIKey: GIXFYQXHAQNYQI-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.58, ALogP 4.61, HBA 7, HBD 1, PSA 85.81, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc1OC
InChIKey: HNBYJJHYXFYQAT-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 498.58, ALogP 4.61, HBA 7, HBD 1, PSA 85.81, QED 0.3
Compound (SMILES): Cl.O=C(c1ccccc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: UVKOBSALRKSTPO-MUCZFFFMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane by liquid scintillation counting
Measurement: Ki = 219.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 335.45, ALogP 3.11, HBA 3, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): Cl.O=C(c1ccc(Br)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: BHRHWWGWCDOAPL-MUCZFFFMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane by liquid scintillation counting
Measurement: Ki = 297.7 nM (pChEMBL 6.53000020980835)
Descriptors: MW 414.34, ALogP 3.87, HBA 3, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): Nc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)cc1
InChIKey: YCMBHNGPEVEVOO-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 350.46, ALogP 2.69, HBA 4, HBD 2, PSA 66.56, QED 0.66
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: BYXTUDIDKQUMCD-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 380.44, ALogP 3.02, HBA 5, HBD 1, PSA 83.68, QED 0.5
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCCc2ccc(OC)cc2)cc1
InChIKey: AHQMYCCVYMPCKR-ZVHZXABRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 407.47, ALogP 3.15, HBA 6, HBD 3, PSA 100.63, QED 0.37
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCCc2cccc(OC)c2)cc1
InChIKey: MFFXJJNWUYSIMI-ZVHZXABRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 2895 nM (pChEMBL 5.539999961853027)
Descriptors: MW 407.47, ALogP 3.15, HBA 6, HBD 3, PSA 100.63, QED 0.37
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2ccc(OC)cc2)cc1
InChIKey: QSZMJRUZGFSOPG-CIAFOILYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 379.42, ALogP 3.43, HBA 6, HBD 3, PSA 100.63, QED 0.43
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2cccc(OC)c2)cc1
InChIKey: PYBWCZHBDNJDHC-CIAFOILYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 379.42, ALogP 3.43, HBA 6, HBD 3, PSA 100.63, QED 0.43
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2ccccc2OC)cc1
InChIKey: SCXQQWHRYXJQNB-CIAFOILYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.42, ALogP 3.43, HBA 6, HBD 3, PSA 100.63, QED 0.43
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](Nc2n[nH]c3ccc(Cl)cc23)[C@@H]1O
InChIKey: XKOTZGGOROIHCO-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 368.82, ALogP 3.77, HBA 5, HBD 3, PSA 93.96, QED 0.64
Compound (SMILES): CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@@H](Nc2noc3ccc(Cl)cc23)[C@@H]1O
InChIKey: SVLCHCRRCKEHBS-YADHBBJMSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 484.96, ALogP 5, HBA 7, HBD 2, PSA 101.66, QED 0.42
Compound (SMILES): CC1(C)Oc2ccc(S(=O)(=O)c3cccc(F)c3)cc2[C@@H](Nc2noc3ccc(Cl)cc23)[C@@H]1O
InChIKey: FFFFDRTWHXOYSL-YADHBBJMSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 502.95, ALogP 5.14, HBA 7, HBD 2, PSA 101.66, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)[C@@H](Nc1noc3ccc(Cl)cc13)[C@H](O)C(C)(C)O2
InChIKey: BYWJSRQTESMLML-UXHICEINSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.99, ALogP 4.2, HBA 7, HBD 2, PSA 104.9, QED 0.55
Compound (SMILES): O=c1cc2oc3cc(O)c(O)cc3c(-c3cccc(Cl)c3Cl)c-2cc1O
InChIKey: BQORZESIOCMVDH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human Met by electrochemiluminescent two-site immunoassay
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 389.19, ALogP 4.99, HBA 5, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): CC1=C(C#N)C(=O)N(Cc2ccccc2)C(=O)/C1=C\Nc1cc(Cl)ccc1O
InChIKey: PQHTVDQCYGKSDR-BOPFTXTBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human Met by electrochemiluminescent two-site immunoassay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 393.83, ALogP 3.75, HBA 5, HBD 2, PSA 93.43, QED 0.47
Compound (SMILES): CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cccc(C(F)(F)F)c2)N(C)C(=S)N1C
InChIKey: DAIVSRFDBKXQTQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met in HGF-stimulated human B5/589 cells by electrochemiluminescent two-site immunoassay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 453.92, ALogP 5.47, HBA 2, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
InChIKey: ANUSOIHIIPAHJV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.17, ALogP 4.56, HBA 3, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): Oc1ccc(Sc2ccc(O)cc2O)c(O)c1
InChIKey: WEMYXYMZQRSPIA-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: A confirmatory biochemical assay using the ADP-Hunter methodology, purified TAg, and ATP to quantify activity of synthesized compounds that inhibit the ATPase activity of Tag (3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2102, AID2501, AID2615, AID2775, AID435001, AID449729]
Measurement: IC50  61200 nM (pChEMBL 4.2129998207092285)
Descriptors: MW 250.28, ALogP 2.66, HBA 5, HBD 4, PSA 80.92, QED 0.66
Compound (SMILES): c1ccc(SSc2ccccc2)cc1
InChIKey: GUUVPOWQJOLRAS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 218.35, ALogP 4.49, HBA 2, HBD 0, PSA 0, QED 0.7
Compound (SMILES): CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cs1
InChIKey: BNEUQUONQBLCSG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 492, ALogP 4.42, HBA 8, HBD 2, PSA 96.87, QED 0.35
Compound (SMILES): C=CC(=O)NC1=CC=C2N=CN=C(Nc3cccc(C)c3)C21
InChIKey: CWKHHWBULLPWMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 292.34, ALogP 2.55, HBA 4, HBD 2, PSA 65.85, QED 0.84
Compound (SMILES): C=CC(=O)NC1=CC=C2N=CN=C(Nc3cccc(C(F)(F)F)c3)C21
InChIKey: ITUYHIVMFHHMAY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 346.31, ALogP 3.26, HBA 4, HBD 2, PSA 65.85, QED 0.83
Compound (SMILES): C=CC(=O)NC1=CC=C2N=CN=C(Nc3ccc(Oc4ccccc4)cc3)C21
InChIKey: WDHFTVGVBNGSLV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 370.41, ALogP 4.03, HBA 5, HBD 2, PSA 75.08, QED 0.78
Compound (SMILES): C=CC(=O)NC1=CC=C2N=CN=C(Nc3ccc(OCc4ccccc4)cc3)C21
InChIKey: UKNWFYOHYKRONV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 384.44, ALogP 3.82, HBA 5, HBD 2, PSA 75.08, QED 0.74
Compound (SMILES): C=CC(=O)NC1=NC=C2N=CN=C(Nc3cccc(C)c3)C21
InChIKey: HYHLNIMUQCRUCB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 293.33, ALogP 2.02, HBA 5, HBD 2, PSA 78.21, QED 0.82
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN(C(C)C)[C@@H](C)C(N)=O
InChIKey: GDRVRTUWDYEACG-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 445.93, ALogP 4.26, HBA 6, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): O=P([O-])([O-])C(CCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: MLJOZQGSERWLNJ-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 372.33, ALogP 2.8, HBA 4, HBD 3, PSA 121.13, QED 0.5
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Nc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: LMGWFUMOWHIASI-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 385.38, ALogP 3.14, HBA 4, HBD 4, PSA 123.93, QED 0.41
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Cc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: DHNVODVARSQSFY-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 384.39, ALogP 2.99, HBA 3, HBD 3, PSA 111.9, QED 0.48
Compound (SMILES): O=P([O-])([O-])C(CCCc1ccc(Oc2ccccc2)cc1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: RNLNGJWMTZWBDI-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 386.36, ALogP 3.19, HBA 4, HBD 3, PSA 121.13, QED 0.47
Compound (SMILES): CCn1c2ccccc2c2cc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])ccc21.[K+].[K+].[K+]
InChIKey: BIUILNIJQQAHCZ-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 411.42, ALogP 3.53, HBA 4, HBD 3, PSA 116.83, QED 0.4
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCCN)[C@@H](O)[C@H]1O.O=S(=O)(O)O
InChIKey: ZSHIWAFHDIWDOR-DNBRLMRSSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 351.41, ALogP -1.38, HBA 10, HBD 4, PSA 148.57, QED 0.49
Compound (SMILES): CN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: QTANBYOAURNGKR-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 506.53, ALogP 5.61, HBA 5, HBD 1, PSA 67.35, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc1
InChIKey: VONWTMXANUUAIX-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.56, ALogP 4.6, HBA 6, HBD 1, PSA 76.58, QED 0.34
Compound (SMILES): COc1cccc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)c1
InChIKey: UXUOKLNDJZQSCD-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.56, ALogP 4.6, HBA 6, HBD 1, PSA 76.58, QED 0.34
Compound (SMILES): COc1ccccc1-c1nc(N(C)Cc2ccccc2)ncc1C(=O)NCCOc1ccccc1
InChIKey: VZPCWEUKTNVVIE-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.56, ALogP 4.6, HBA 6, HBD 1, PSA 76.58, QED 0.34
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: NIXIHSCMKWWEOU-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 353.44, ALogP 3.25, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIKey: GGVCVEDOKZBUDA-WSDLNYQXSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 409.45, ALogP 3.44, HBA 7, HBD 3, PSA 109.86, QED 0.39
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: DSICLPZQKOANGU-LPYMAVHISA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.46, ALogP 3.49, HBA 6, HBD 3, PSA 94.64, QED 0.42
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2ccc(F)cc2)cc1
InChIKey: JGVYVAACDQBCKG-SRZZPIQSSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 1447 nM (pChEMBL 5.840000152587891)
Descriptors: MW 367.38, ALogP 3.56, HBA 5, HBD 3, PSA 91.4, QED 0.46
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2ccc(NC(C)=O)cc2)cc1
InChIKey: FFKOWNDLBDGTDC-WSDLNYQXSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 406.45, ALogP 3.38, HBA 6, HBD 4, PSA 120.5, QED 0.35
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2cccc(NC(C)=O)c2)cc1
InChIKey: NIZPETVEBKMXKW-WSDLNYQXSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 406.45, ALogP 3.38, HBA 6, HBD 4, PSA 120.5, QED 0.35
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)NO
InChIKey: WIUDGBCTJVXBCM-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 422.53, ALogP 2.87, HBA 6, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](CC(C)C)[C@H](CCCc1ccccc1)C(=O)NO
InChIKey: QKOVHOITGZCHQW-VXNXHJTFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 524.67, ALogP 2.57, HBA 5, HBD 7, PSA 169.43, QED 0.09
Compound (SMILES): CC1(C)Oc2cc(Cl)c(Cl)cc2[C@@H](Nc2noc3ccc(Cl)cc23)[C@@H]1O
InChIKey: PTGNZWJRQOTYKB-CVEARBPZSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 413.69, ALogP 5.47, HBA 5, HBD 2, PSA 67.52, QED 0.58
Compound (SMILES): CC1(C)Oc2ccc(C(=O)c3ccccc3)cc2[C@@H](Nc2noc3ccc(Cl)cc23)[C@@H]1O
InChIKey: YXXXHZMGPOOMLE-GGAORHGYSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 448.91, ALogP 5.4, HBA 6, HBD 2, PSA 84.59, QED 0.41
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](n2oc3ccccc3c2=O)[C@@H]1O
InChIKey: NNVCFIGIVUSVNP-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 336.35, ALogP 2.59, HBA 6, HBD 1, PSA 88.39, QED 0.74
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](n2oc3cc(Cl)ccc3c2=O)[C@@H]1O
InChIKey: LSWVRWFSRJQEKB-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 370.79, ALogP 3.24, HBA 6, HBD 1, PSA 88.39, QED 0.71
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](n2oc3ccc(Cl)cc3c2=O)[C@@H]1O
InChIKey: YDJWTBLKEBGBOJ-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 370.79, ALogP 3.24, HBA 6, HBD 1, PSA 88.39, QED 0.71
Compound (SMILES): Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12
InChIKey: RFAXLXKIAKIUDT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 350.46, ALogP 6.2, HBA 4, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)cs1
InChIKey: GSPYOWLUBSMHCV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 545.69, ALogP 5.21, HBA 9, HBD 2, PSA 106.1, QED 0.22
Compound (SMILES): CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)cs1
InChIKey: ZJAASMJOPRABKY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 569.72, ALogP 5.03, HBA 10, HBD 2, PSA 114.69, QED 0.22
Compound (SMILES): CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(C(F)(F)F)c5)cc4)c3c2)cs1
InChIKey: OOURSYCFPYHWPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 613.69, ALogP 6.23, HBA 9, HBD 2, PSA 106.1, QED 0.17
Compound (SMILES): CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)cs1
InChIKey: AXVKGZLOECWENV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 580.14, ALogP 5.86, HBA 9, HBD 2, PSA 106.1, QED 0.19
Compound (SMILES): C=CC(=O)NC1=NC=C2N=CN=C(Nc3ccc(F)c(Br)c3)C21
InChIKey: QZBWWWPFBHEIES-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 376.19, ALogP 2.61, HBA 5, HBD 2, PSA 78.21, QED 0.78
Compound (SMILES): C=CC(=O)NC1=NC=C2N=CN=C(Nc3ccc(F)c(Cl)c3)C21
InChIKey: FEVFMRJZRHSJMU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 331.74, ALogP 2.5, HBA 5, HBD 2, PSA 78.21, QED 0.82
Compound (SMILES): C=CC(=O)Nc1cc2ncnc(Nc3cccc(Br)c3)c2[nH]1
InChIKey: VIJNDICUWUNKHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 358.2, ALogP 3.59, HBA 4, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc2ncnc(Nc3ccc(F)c(Br)c3)c2[nH]1
InChIKey: BCBLTQCGXQNLIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 376.19, ALogP 3.73, HBA 4, HBD 3, PSA 82.7, QED 0.61
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3cccc4ccccc34)[nH]c2n1
InChIKey: LAYLTVRTYJGALT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in human tumor cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.34, ALogP 5.79, HBA 4, HBD 3, PSA 79.62, QED 0.33
Compound (SMILES): COc1cc(Cc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)cc(OC)c1OC
InChIKey: RAHJYUHWGCMOFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.35, ALogP 4.66, HBA 7, HBD 3, PSA 107.31, QED 0.35
Compound (SMILES): CCOc1cc2nccc(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN1CCOCC1
InChIKey: DSLGUZCGVWLDBV-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 10320 nM (pChEMBL 4.989999771118164)
Descriptors: MW 511.42, ALogP 4.97, HBA 6, HBD 2, PSA 75.72, QED 0.42
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2cccc(F)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: BGWFDRCINDCBII-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 404.35, ALogP 3.33, HBA 4, HBD 3, PSA 121.13, QED 0.46
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2F)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: WZNLZSQKXQHGFV-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 404.35, ALogP 3.33, HBA 4, HBD 3, PSA 121.13, QED 0.46
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: YDRWQCFTINWACM-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 454.36, ALogP 4.21, HBA 4, HBD 3, PSA 121.13, QED 0.4
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2C(F)(F)F)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: YYHKAYXIXAWENM-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 454.36, ALogP 4.21, HBA 4, HBD 3, PSA 121.13, QED 0.4
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)C)[C@@H](O)[C@H]1O
InChIKey: BDRUNDKEQQVJJG-QYVSTXNMSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 308.34, ALogP -1.1, HBA 9, HBD 3, PSA 122.55, QED 0.65
Compound (SMILES): CN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SLNWRDWGFHZRAQ-WOUKDFQISA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1-like Histone H3 Methyltransferase (unknown origin)
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.32, ALogP -1.41, HBA 9, HBD 3, PSA 122.55, QED 0.63
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](C[S+](C)C)[C@@H](O)[C@H]1O.[Cl-]
InChIKey: FBACGEDKRWBDKI-AZUPYXJKSA-M
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.4, ALogP -0.79, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): C[S+](C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Cl-]
InChIKey: UQRXECZPKCIHRJ-OUTCZKRVSA-M
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.38, ALogP -1.09, HBA 8, HBD 3, PSA 119.31, QED 0.62
Compound (SMILES): CCN(Cc1ccccc1)c1ncc(C(=O)NCCCCc2ccccc2)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: VDDAZGQIGRCTLP-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 554.69, ALogP 5.95, HBA 7, HBD 1, PSA 85.81, QED 0.19
Compound (SMILES): CCN(Cc1ccccc1)c1ncc(C(=O)NCCCc2ccccc2)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: JHSNEUWBQQVBLY-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 540.66, ALogP 5.56, HBA 7, HBD 1, PSA 85.81, QED 0.22
Compound (SMILES): CCN(Cc1ccccc1)c1ncc(C(=O)NCCc2ccccc2)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: UCHSBWPZOLRPRA-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.64, ALogP 5.17, HBA 7, HBD 1, PSA 85.81, QED 0.27
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PQKHESYTSKMWFP-WZJCLRDWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration against mu-opioid receptor in guinea pig ileum
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 454.52, ALogP 1.17, HBA 7, HBD 3, PSA 108.33, QED 0.45