lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: ZKIZBXWHVOAQQX-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 353.81, ALogP 1.04, HBA 8, HBD 3, PSA 105.32, QED 0.71
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: GWUOJELSUSGGDU-IDTAVKCVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 388.26, ALogP 1.69, HBA 8, HBD 3, PSA 105.32, QED 0.54
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc21
InChIKey: PVJGDYDNVNCGBT-STHLEMNDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.85, ALogP 1.28, HBA 8, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc21
InChIKey: JCAVHDDDZIXFHB-NNBIHLJJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 414.29, ALogP 1.94, HBA 8, HBD 3, PSA 105.32, QED 0.52
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: NLIFRXPNXHCYSY-QTDMDRALSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 367.84, ALogP 1.43, HBA 8, HBD 3, PSA 105.32, QED 0.7
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: YMJGKYJHZYOMPL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.37, ALogP 4.13, HBA 5, HBD 0, PSA 105.27, QED 0.48
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: GHKVAAPTNWFDFP-ROMFRFKVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 402.28, ALogP 2.08, HBA 8, HBD 3, PSA 105.32, QED 0.53
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc21
InChIKey: KJRVCYQOURUJNS-JCGITXMQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 393.88, ALogP 1.67, HBA 8, HBD 3, PSA 105.32, QED 0.68
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc21
InChIKey: MCWKNNFERCKYEZ-JJSDLRPOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 428.32, ALogP 2.33, HBA 8, HBD 3, PSA 105.32, QED 0.51
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: SKEFGDREBIAUKI-HAXDFEGKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 445.52, ALogP 2.73, HBA 9, HBD 3, PSA 105.32, QED 0.5
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: XRENBVUKDQUOEX-AEVYOOLXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 479.97, ALogP 3.38, HBA 9, HBD 3, PSA 105.32, QED 0.36
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: DXMZEMWEDCPBNA-DHDCSXOGSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 479.27, ALogP 2.58, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: DVPAFQJRBKXLSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat recombinant CB1R expressed in CHO cells assessed as inhibition of methanandamide-stimulated cAMP level
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 520.5, ALogP 4.68, HBA 3, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)O)c4ccccc43)c(Cl)c2)n1
InChIKey: WWYOUXCBBIIJAP-AQTBWJFISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 by fluorescent P450 inhibition assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.86, ALogP 4.99, HBA 4, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(Cl)c2)n1
InChIKey: XKZZIPLEGIRBDK-HKWRFOASSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome assessed as 1'-hydroxymidazolam formation by competitive inhibition assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 500.93, ALogP 4.01, HBA 5, HBD 2, PSA 87.46, QED 0.52
Compound (SMILES): COc1c(OCCF)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QCFZUTYIUYQTPW-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human cloned dopamine D2 receptor by competitive binding experiment
Measurement: Ki = 2686 nM (pChEMBL 5.570000171661377)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: HVJOIRMQZXEGPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human cloned dopamine D2 receptor by competitive binding experiment
Measurement: Ki = 3828 nM (pChEMBL 5.420000076293945)
Descriptors: MW 403.47, ALogP 4.32, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: CFYAUZPZSBAQNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of human cloned 5HT1B receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.49, ALogP 3.94, HBA 6, HBD 1, PSA 85.07, QED 0.45
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(C)cc2)CC1
InChIKey: MJKRYUCQHJLOIV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human cloned dopamine D2 receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.52, ALogP 4.34, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1cccc2c(C3=C(c4cn(C)c5cc(I)c(F)cc45)C(=O)NC3=O)coc12
InChIKey: JBKILIGSDAQHSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.27, ALogP 4.24, HBA 5, HBD 1, PSA 73.47, QED 0.33
Compound (SMILES): Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21
InChIKey: NZVVXITYPLCRRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00526
Assay: Inhibition of CDK3/Cyclin E
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.82, ALogP 3.78, HBA 5, HBD 2, PSA 84.47, QED 0.49
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: HLCHODGVFAWXHE-CSOSIKBCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 459.55, ALogP 3.12, HBA 9, HBD 3, PSA 105.32, QED 0.48
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: BCVLVMKKFUPZOJ-WJUSGVQTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 493.99, ALogP 3.77, HBA 9, HBD 3, PSA 105.32, QED 0.35
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc21
InChIKey: NHVSFMHVXXRXTK-FKVZXCLDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 485.59, ALogP 3.37, HBA 9, HBD 3, PSA 105.32, QED 0.46
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc21
InChIKey: HBQQLUQZBVQYNK-OHNWYQNPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 520.03, ALogP 4.02, HBA 9, HBD 3, PSA 105.32, QED 0.33
Compound (SMILES): CC(C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: JVRUXONLQGYKBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 495.35, ALogP 4.65, HBA 3, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: GZZYLEZVFVDDCG-FCHUYYIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat recombinant CB1R expressed in CHO cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 546.53, ALogP 5.24, HBA 3, HBD 0, PSA 57.69, QED 0.48
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(C)cc2)CC1
InChIKey: PPXOTGGYVKBLCQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human cloned dopamine D2 receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.51, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): COc1ccc(CCN2CCC(C(O)c3cccc(OCCF)c3OC)CC2)cc1
InChIKey: YTQJBBJHLKKOLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of human cloned 5HT1B receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.52, ALogP 4.04, HBA 5, HBD 1, PSA 51.16, QED 0.63
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VSDLSICGFMFZRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of human cloned 5HT1B receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.48, ALogP 4.09, HBA 6, HBD 0, PSA 81.91, QED 0.32
Compound (SMILES): COc1ccc(CCN2CCC(C(=O)c3cccc(OCCF)c3OC)CC2)cc1
InChIKey: GWHHZSAHAOWCRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of human cloned 5HT1B receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.51, ALogP 4.19, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): COc1cccc2c(C3=C(c4cn(C)c5cc(Cl)c(F)cc45)C(=O)NC3=O)coc12
InChIKey: IATKMBHPUAENLP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00526
Assay: Inhibition of CDK3/Cyclin E
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.82, ALogP 4.29, HBA 5, HBD 1, PSA 73.47, QED 0.5
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2.[Br-]
InChIKey: MVYUVZORWYSLPK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M2 receptor expressed in CHO cells coexpressing Gqi5 by scintillation proximity assay
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 428.6, ALogP 5.39, HBA 2, HBD 1, PSA 29.46, QED 0.38
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCOC3)ncnc21
InChIKey: XFBWHONCPLPUJK-OFGIKRIPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 447.49, ALogP 1.58, HBA 10, HBD 3, PSA 114.55, QED 0.48
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc21
InChIKey: CYNWVQQNSGCUDM-JCGITXMQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.43, ALogP 0.43, HBA 9, HBD 4, PSA 125.55, QED 0.61
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc21
InChIKey: RCXQAUDRRQGKAP-JJSDLRPOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.87, ALogP 1.08, HBA 9, HBD 4, PSA 125.55, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKPCEENRZZBDMC-STHLEMNDSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: AEOCPQUDPJKEQV-NNBIHLJJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.85, ALogP 0.69, HBA 9, HBD 4, PSA 125.55, QED 0.56
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: KQQFZBCNXJHGCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 506.47, ALogP 4.75, HBA 3, HBD 0, PSA 57.69, QED 0.56
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: DIPPSSKVWIDVDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 463.7, ALogP 6.64, HBA 4, HBD 3, PSA 78.79, QED 0.19
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCCO)c1
InChIKey: LXIZCYKFRPCCJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.62, ALogP 5.47, HBA 4, HBD 3, PSA 78.79, QED 0.29
Compound (SMILES): Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(Br)ccc21
InChIKey: GAVPKFXPGFHFSY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00526
Assay: Inhibition of CDK3/Cyclin E
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 451.28, ALogP 3.75, HBA 5, HBD 2, PSA 84.47, QED 0.47
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
InChIKey: PEJHHXHHNGORMP-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M2 receptor expressed in CHO cells coexpressing Gqi5 by scintillation proximity assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 428.6, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): COc1c(O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QSNQXCLTDBTOIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.43, ALogP 3.68, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1c(O)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: DVDGOKMQDYFKFY-HXUWFJFHSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 14438 nM (pChEMBL 4.840000152587891)
Descriptors: MW 359.44, ALogP 3.53, HBA 4, HBD 2, PSA 52.93, QED 0.83
Compound (SMILES): CC(C)CCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: RDQBUHGLOYTUMY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.59, ALogP 4.82, HBA 5, HBD 3, PSA 88.02, QED 0.29
Compound (SMILES): CCCCCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: UOAYCAYAPQISGI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.65, ALogP 5.74, HBA 5, HBD 3, PSA 88.02, QED 0.21
Compound (SMILES): CCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: YJVCGXRAFBTMDS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 409.57, ALogP 4.57, HBA 5, HBD 3, PSA 88.02, QED 0.31
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NCCO
InChIKey: CHKRJVPBJCFFOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Binding affinity to CB2 receptor in rat spleen membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.46, ALogP 3.1, HBA 5, HBD 4, PSA 99.02, QED 0.39
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)NCCO)c1
InChIKey: HSKLTESOTQDSLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.73, ALogP 7.03, HBA 4, HBD 3, PSA 78.79, QED 0.17
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: FPOHNWQLNRZRFC-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NC1CC1
InChIKey: WQZWDSCZSADIMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Binding affinity to CB2 receptor in rat spleen membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.47, ALogP 4.27, HBA 4, HBD 3, PSA 78.79, QED 0.46
Compound (SMILES): CCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: DPQMNRBGHBFVAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 405.58, ALogP 5.74, HBA 4, HBD 2, PSA 67.79, QED 0.32
Compound (SMILES): CCCCCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: FWLRKEJQMQYIRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.66, ALogP 6.91, HBA 4, HBD 2, PSA 67.79, QED 0.21
Compound (SMILES): CC(C)CCOc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: PHHNXHHVYFIECJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 419.61, ALogP 5.99, HBA 4, HBD 2, PSA 67.79, QED 0.3
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NC2CC2)c1
InChIKey: PVAOGZXUOOHSMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.63, ALogP 6.64, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: YLJRILGAXBHXDZ-GOTSBHOMSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of (S)-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-6-(2,2,2-trifluoroacetamido)hexanamide processing by 7-amino-4-methylcoumarin release based FLIPR
Measurement: IC50 = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 557.65, ALogP 1.5, HBA 7, HBD 5, PSA 175.71, QED 0.17
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: AVIKDFLJIFWPHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: XKFCYMQCUANXHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.72, ALogP 7.81, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: RWNZJLAHELGGJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.74, ALogP 8.2, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NCC1CC1
InChIKey: OWIWICJORCNNPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Binding affinity to CB2 receptor in rat spleen membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 4.51, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): CC(C)CCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCC2CC2)c1
InChIKey: VAAMKXQVJXTDRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.63, ALogP 6.23, HBA 4, HBD 2, PSA 67.79, QED 0.27
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO
InChIKey: LBMAEBPZXXNKMZ-VIFPVBQESA-N
Target: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P62617
Assay: Binding affinity to Escherichia coli IspF at pH 7.4 measured by isothermal titration calorimetry method
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 219.24, ALogP 0.54, HBA 3, HBD 4, PSA 91.14, QED 0.45
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCC2CC2)c1
InChIKey: NKPLGBDGCIRYGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 431.66, ALogP 6.89, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NCC2CC2)c1
InChIKey: XLXFHIMMQKILJI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 473.74, ALogP 8.06, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)NCC2CC2)c1
InChIKey: DIEBGBYDJDEKSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 487.77, ALogP 8.45, HBA 3, HBD 2, PSA 58.56, QED 0.17
Compound (SMILES): COCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12
InChIKey: HGBNXMUZCGQMOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00526
Assay: Inhibition of CDK3/Cyclin E
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 386.41, ALogP 3.64, HBA 5, HBD 1, PSA 73.47, QED 0.54
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: IIKSZRFVYVTNHL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 235.67, ALogP 2.69, HBA 2, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1
InChIKey: MQHLMHIZUIDKOO-AYHJJNSGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.52, ALogP 4.66, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): C[N+]1(C)C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2
InChIKey: BADPXOSJBUEVTR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-evoked current
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 348.51, ALogP 4.66, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C1=O
InChIKey: AKGSTTAKYFDPMP-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 296.3, ALogP -0.16, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: HXVBMQXTZCPQKT-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.32, ALogP 2.74, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIKey: VIDUBXGYLLMUAS-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 2.15, HBA 5, HBD 0, PSA 74.76, QED 0.73
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIKey: FTSDXUXHHBRVGQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 432.51, ALogP 3.21, HBA 5, HBD 0, PSA 105.27, QED 0.54
Compound (SMILES): c1ccc(CN2C3CCC2CC(OC2c4ccccc4CCc4ccccc42)C3)cc1
InChIKey: DZOFIEFQFCWGIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-evoked current
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 409.57, ALogP 6.09, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3nnc[nH]3)cc(C(F)(F)F)c2)CC1
InChIKey: KHBYHUBFGVKELV-VQTJNVASSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 573.52, ALogP 4.15, HBA 5, HBD 1, PSA 99.26, QED 0.46
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1
InChIKey: GRCPGLCEGKJUFI-ULJHMMPZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 by fluorescent P450 inhibition assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 547.99, ALogP 5.61, HBA 5, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1
InChIKey: QIDCJSGPFYWCQP-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 3.22, HBA 6, HBD 0, PSA 114.5, QED 0.5
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIKey: VZUXVMWAIPURDL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.4, ALogP 4.52, HBA 5, HBD 0, PSA 105.27, QED 0.45
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: SVXIMJZTXHKICO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 434.48, ALogP 2.06, HBA 6, HBD 0, PSA 114.5, QED 0.54
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1
InChIKey: XIKRWCLJHIQAON-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 6825 nM (pChEMBL 5.170000076293945)
Descriptors: MW 464.5, ALogP 2.06, HBA 7, HBD 0, PSA 123.73, QED 0.49
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: NBSRPTXQPPSWRJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 503.37, ALogP 3.36, HBA 6, HBD 0, PSA 114.5, QED 0.47
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIKey: LKNKAHRGVFTHNV-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 4575 nM (pChEMBL 5.340000152587891)
Descriptors: MW 450.55, ALogP 2.77, HBA 6, HBD 0, PSA 105.27, QED 0.52
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCSCC4)ccc32)cc1
InChIKey: YEEKKDMABQLVBJ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 480.57, ALogP 2.78, HBA 7, HBD 0, PSA 114.5, QED 0.48
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIKey: GZBVFIQIGWWVQS-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 519.44, ALogP 4.08, HBA 6, HBD 0, PSA 105.27, QED 0.45
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccccc1
InChIKey: JZYISQFGKJSKAJ-LTCKWSDVSA-N
Target: Histidinol dehydrogenase, chloroplastic (SINGLE PROTEIN), Brassica oleracea var. capitata
UniProt: P24226
Assay: Inhibition of Brassica oleracea (cabbage) histidinol dehydrogenase pre-incubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 229.28, ALogP 1.09, HBA 3, HBD 2, PSA 71.77, QED 0.81
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: XSOBBCNDWXDGBF-NTEVMMBTSA-N
Target: Histidinol dehydrogenase, chloroplastic (SINGLE PROTEIN), Brassica oleracea var. capitata
UniProt: P24226
Assay: Inhibition of Brassica oleracea (cabbage) histidinol dehydrogenase pre-incubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 305.38, ALogP 2.76, HBA 3, HBD 2, PSA 71.77, QED 0.74
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2ccccc2C#N)cc1
InChIKey: KCCUCFUQSYGPBH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Binding affinity to CYP2D6
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 354.45, ALogP 2.92, HBA 5, HBD 2, PSA 74.51, QED 0.72
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2C#N)cc1
InChIKey: MVYOBBWPCHPRSG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Binding affinity to CYP2D6
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 388.89, ALogP 3.57, HBA 5, HBD 2, PSA 74.51, QED 0.69
Compound (SMILES): CC[C@@H](Oc1cccc(-n2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: STWITCBWQHTJFJ-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 527.5, ALogP 6.32, HBA 6, HBD 1, PSA 86.99, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCCc3ccccc3C2=O)CC1
InChIKey: USGFBEWNXKQBDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 407.56, ALogP 3.69, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): O=C1c2ccccc2CCCN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: UIFDNPUSYCXLPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 446.42, ALogP 4.98, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: ZMELOYOKMZBMRB-DLBZAZTESA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.01, ALogP 3.98, HBA 5, HBD 0, PSA 65.86, QED 0.38
Compound (SMILES): CCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: NYRSJZZCKXOVET-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.47, ALogP 4.09, HBA 4, HBD 2, PSA 82.63, QED 0.62
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(O)cc1
InChIKey: MABCNWUERFEOEW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.41, ALogP 3.4, HBA 4, HBD 3, PSA 93.63, QED 0.64
Compound (SMILES): C/C(=C\CNc1ncnc2[nH]cnc12)CO
InChIKey: UZKQTCBAMSWPJD-FARCUNLSSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.25, ALogP 0.7, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: GLLJROCIIOPSCB-MQEOCOHRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged MDM2 (1 to 150) expressed in Escherichia coli by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1495.66
Compound (SMILES): C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C1=C(NCCS1(=O)=O)C3=O
InChIKey: KJMXEMKLXNMFIG-QFIPXVFZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 423.45, ALogP 2.07, HBA 7, HBD 1, PSA 110.52, QED 0.69
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)c(C)c2)C1
InChIKey: MCHOTIIDAJHLED-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 46061.5 nM (pChEMBL 4.340000152587891)
Descriptors: MW 481.6, ALogP 5.35, HBA 6, HBD 4, PSA 111.96, QED 0.27
Compound (SMILES): COC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: ZFAVZYVAYDNLNT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.41, ALogP 3.56, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CCCN1CCC(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1
InChIKey: UKKOZAHWQFYYRW-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Displacement of BODIPY TR-ADP from GRK5 (unknown origin) preincubated for 10 mins followed by compound addition and measured after 10 to 15 mins by fluorescence polarization displacement assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 517.61, ALogP 5.28, HBA 7, HBD 4, PSA 121.19, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3ccccc3C2=O)CC1
InChIKey: UIFXLMHCLOJOQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.53, ALogP 3.3, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccoc2)c(O)c1
InChIKey: CUISPPCDYZFGCY-ZDLGFXPLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 486.26, ALogP 3.66, HBA 5, HBD 3, PSA 91.57, QED 0.3
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C
InChIKey: NMNZCBCNNBOZGJ-MTXKAQRHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 assessed as Tolbutamide hydroxylation
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 864.1, ALogP 6, HBA 9, HBD 5, PSA 186.32, QED 0.08
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)C(C)(C)C
InChIKey: KMAMPFGXPHTYPQ-KMHPXQNHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 assessed as S-mephenytion hydroxylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 805.03, ALogP 6.38, HBA 7, HBD 4, PSA 153.2, QED 0.1
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIKey: HPLZVLGCPPHPFD-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.4, ALogP 1.81, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIKey: ZPKCBEFUDFBHGK-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.45, ALogP 2.43, HBA 5, HBD 0, PSA 105.27, QED 0.57
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCC4)ccc32)cc1
InChIKey: FBRPJIVSTMGXJF-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.48, ALogP 2.44, HBA 6, HBD 0, PSA 114.5, QED 0.53
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIKey: RAEYMJUJEXDUSW-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.34, ALogP 3.74, HBA 5, HBD 0, PSA 105.27, QED 0.5
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: COMPSSLDEBYAIL-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.48, ALogP 2.82, HBA 5, HBD 0, PSA 105.27, QED 0.56
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccnn4)c4ccccc43)c(Cl)c2)n1
InChIKey: GPBATYISDDVOGP-KQWNVCNZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 by fluorescent P450 inhibition assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 548.98, ALogP 5.01, HBA 6, HBD 1, PSA 93.01, QED 0.35
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIKey: NTYVQLJOENRPJL-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.5, ALogP 2.83, HBA 6, HBD 0, PSA 114.5, QED 0.51
Compound (SMILES): Oc1ccc(CNCc2ccccc2)c2cccnc12
InChIKey: CKFSZNNHRZDPJV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 264.33, ALogP 3.23, HBA 3, HBD 2, PSA 45.15, QED 0.76