lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: RUOZVOGUTFSZGP-ISKFKSNPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 428.54, ALogP 4.92, HBA 4, HBD 3, PSA 74.96, QED 0.43
Compound (SMILES): COc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1
InChIKey: KHSMGBDZSNMXGS-ISKFKSNPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 428.54, ALogP 4.92, HBA 4, HBD 3, PSA 74.96, QED 0.43
Compound (SMILES): FC(F)(F)Oc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: SNSIAHRYDCJHNH-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 482.51, ALogP 5.81, HBA 4, HBD 3, PSA 74.96, QED 0.34
Compound (SMILES): FC(F)(F)Oc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1
InChIKey: PORAWELIIZSLJF-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 482.51, ALogP 5.81, HBA 4, HBD 3, PSA 74.96, QED 0.34
Compound (SMILES): c1ccc(-c2ccc(-c3c[nH]c([C@H]4Cc5c([nH]c6ccccc56)[C@@H](C5CCOCC5)N4)n3)cc2)cc1
InChIKey: XYETXVHXUVDSNG-XRKRLSELSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 474.61, ALogP 6.58, HBA 3, HBD 3, PSA 65.73, QED 0.28
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1F
InChIKey: ZLYIXARJBBRFDR-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 434.49, ALogP 5.19, HBA 3, HBD 3, PSA 65.73, QED 0.42
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c(F)c1
InChIKey: GAGIZVXQARBUAM-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 434.49, ALogP 5.19, HBA 3, HBD 3, PSA 65.73, QED 0.42
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2ccsc2)c[nH]1)C3
InChIKey: GJXBTFZLJZMFBR-TZIWHRDSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.54, ALogP 4.97, HBA 4, HBD 3, PSA 65.73, QED 0.45
Compound (SMILES): Clc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)s1
InChIKey: ZKMHPLOAJIQCDF-DYESRHJHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 438.98, ALogP 5.63, HBA 4, HBD 3, PSA 65.73, QED 0.39
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2csc4ccccc24)c[nH]1)C3
InChIKey: PAQMBKGYCRJEDT-RCZVLFRGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.6, ALogP 6.13, HBA 4, HBD 3, PSA 65.73, QED 0.31
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)nc1
InChIKey: ZESIYZLDSXKFRW-IFMALSPDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.5, ALogP 4.31, HBA 4, HBD 3, PSA 78.62, QED 0.48
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2ccncc2)c[nH]1)C3
InChIKey: DQCMTJIUFHGMTG-IFMALSPDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 399.5, ALogP 4.31, HBA 4, HBD 3, PSA 78.62, QED 0.48
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2cscn2)c[nH]1)C3
InChIKey: LRBVXOXANRZCJA-YLJYHZDGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 405.53, ALogP 4.37, HBA 5, HBD 3, PSA 78.62, QED 0.47
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)nc1
InChIKey: ZABCRIKQBLSAOC-IFMALSPDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 417.49, ALogP 4.45, HBA 4, HBD 3, PSA 78.62, QED 0.46
Compound (SMILES): Clc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)nc1
InChIKey: LFBFODFZAZSSGR-IFMALSPDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 433.94, ALogP 4.96, HBA 4, HBD 3, PSA 78.62, QED 0.43
Compound (SMILES): COc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)n1
InChIKey: XKECADRQWWLRNM-NFBKMPQASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.52, ALogP 4.32, HBA 5, HBD 3, PSA 87.85, QED 0.45
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: JZNABXYYUQKYEX-AJTFRIOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 476.54, ALogP 4.16, HBA 7, HBD 3, PSA 113.24, QED 0.35
Compound (SMILES): Cc1nc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: JZNABXYYUQKYEX-AMGIVPHBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 476.54, ALogP 4.16, HBA 7, HBD 3, PSA 113.24, QED 0.35
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccccn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: RNNAHTOOMXEFIF-QFQXNSOFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 477.53, ALogP 3.56, HBA 8, HBD 3, PSA 126.13, QED 0.35
Compound (SMILES): Cc1nc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccccn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: RNNAHTOOMXEFIF-RLWLMLJZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 477.53, ALogP 3.56, HBA 8, HBD 3, PSA 126.13, QED 0.35
Compound (SMILES): Cc1nc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: MQOWSXSGMALBJL-RLWLMLJZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 495.52, ALogP 3.7, HBA 8, HBD 3, PSA 126.13, QED 0.34
Compound (SMILES): COc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@](c4cnn(C)c4)(c4noc(C)n4)N3)n2)n1
InChIKey: MBFARSZGJXRMQQ-JIPXPUAJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 507.56, ALogP 3.57, HBA 9, HBD 3, PSA 135.36, QED 0.32
Compound (SMILES): CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UJCCELSWWRMAPH-AYVZPHPZSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Competitive inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Dixon plot analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 584.84, ALogP 8.13, HBA 5, HBD 1, PSA 89.9, QED 0.25
Compound (SMILES): CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
InChIKey: DYNNLYLIKZTWRT-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 527.6, ALogP 4.28, HBA 9, HBD 1, PSA 110.02, QED 0.33
Compound (SMILES): Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC(C)C)c2)n(C)c(=O)n3C)cn1C
InChIKey: QYVGOEVQCUQELI-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 499.59, ALogP 3.55, HBA 9, HBD 1, PSA 109.38, QED 0.4
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)n2ncnc12
InChIKey: LSVGIQPOZIMKHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 411.55, ALogP 3.56, HBA 6, HBD 1, PSA 81.29, QED 0.74
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)nc12
InChIKey: VNPHKYHYGSWGCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 397.52, ALogP 3.09, HBA 6, HBD 1, PSA 81.29, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccccc3)nc12
InChIKey: XHDDGEHNYUZKBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 3214 nM (pChEMBL 5.489999771118164)
Descriptors: MW 407.52, ALogP 3.81, HBA 6, HBD 1, PSA 81.29, QED 0.6
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccccc3)nc12
InChIKey: RIIBZAQEPLXYLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 2483 nM (pChEMBL 5.610000133514404)
Descriptors: MW 421.55, ALogP 4.2, HBA 6, HBD 1, PSA 81.29, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)n2nc(-c3ccccc3)nc12
InChIKey: MWXSRLLXUSHOED-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 487.65, ALogP 5.23, HBA 6, HBD 1, PSA 81.29, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(Cl)cc3)nc12
InChIKey: RFYZJUMADTXPSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 5216 nM (pChEMBL 5.28000020980835)
Descriptors: MW 494.04, ALogP 5.1, HBA 6, HBD 1, PSA 81.29, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(OC)cc3)nc12
InChIKey: UDBZOJOCSPLOHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of WIN 55,212-2 mediated suppression of forksolin induced cAMP production by scintillation counting analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 489.62, ALogP 4.46, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccc(C)cc3)nc12
InChIKey: FCKSNYURLYLZSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of WIN 55,212-2 mediated suppression of forksolin induced cAMP production by scintillation counting analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.55, ALogP 4.12, HBA 6, HBD 1, PSA 81.29, QED 0.58
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(C)cc3)nc12
InChIKey: RWIDNXYLVQGSRW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of WIN 55,212-2 mediated suppression of forksolin induced cAMP production by scintillation counting analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 435.57, ALogP 4.51, HBA 6, HBD 1, PSA 81.29, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(C)cc3)nc12
InChIKey: WREPPILXFJFKRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of WIN 55,212-2 mediated suppression of forksolin induced cAMP production by scintillation counting analysis
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 473.62, ALogP 4.76, HBA 6, HBD 1, PSA 81.29, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccco3)nc12
InChIKey: CHHUFFBCNAMVKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of WIN 55,212-2 mediated suppression of forksolin induced cAMP production by scintillation counting analysis
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 449.56, ALogP 4.04, HBA 7, HBD 1, PSA 94.43, QED 0.55
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(SC)nc12
InChIKey: NMBFEWCMSLJPST-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of WIN 55,212-2 mediated suppression of forksolin induced cAMP production by scintillation counting analysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 429.59, ALogP 3.5, HBA 7, HBD 1, PSA 81.29, QED 0.54
Compound (SMILES): CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
InChIKey: HYQBRUSSCIAOOD-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Binding affinity to recombinant human TRIM24-PHD/bromodomain expressed in bacterial system by bromoscan assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 642.78, ALogP 5, HBA 11, HBD 1, PSA 122.49, QED 0.17
Compound (SMILES): Cc1nc(N(C)c2ccc(OCC(=O)NO)cc2)c2ccccc2n1
InChIKey: MPMPKDWQOVDGGV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 338.37, ALogP 2.59, HBA 6, HBD 2, PSA 87.58, QED 0.55
Compound (SMILES): Cc1nc(N(C)c2ccc(OCCCC(=O)NO)cc2)c2ccccc2n1
InChIKey: WIMHKKJKCCKFNG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 366.42, ALogP 3.37, HBA 6, HBD 2, PSA 87.58, QED 0.38
Compound (SMILES): Cc1nc(N(C)c2ccc(OCCCCC(=O)NO)cc2)c2ccccc2n1
InChIKey: VINHTOOQEORVNT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 1698 nM (pChEMBL 5.769999980926514)
Descriptors: MW 380.45, ALogP 3.76, HBA 6, HBD 2, PSA 87.58, QED 0.35
Compound (SMILES): Cc1nc(N(C)c2ccc(OCCCCCC(=O)NO)cc2)c2ccccc2n1
InChIKey: YHQAMQHTTOJBPC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.48, ALogP 4.15, HBA 6, HBD 2, PSA 87.58, QED 0.32
Compound (SMILES): CN(c1ccc(OCC(=O)NO)cc1)c1ncnc2ccccc12
InChIKey: WKPDRDKNRMYFAG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.34, ALogP 2.28, HBA 6, HBD 2, PSA 87.58, QED 0.55
Compound (SMILES): CN(c1ccc(OCCCC(=O)NO)cc1)c1ncnc2ccccc12
InChIKey: MGPSFMYVFDFUJS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 2457 nM (pChEMBL 5.610000133514404)
Descriptors: MW 352.39, ALogP 3.06, HBA 6, HBD 2, PSA 87.58, QED 0.39
Compound (SMILES): CN(c1ccc(OCCCCC(=O)NO)cc1)c1ncnc2ccccc12
InChIKey: TYGPIYZPTOOAMW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 1326 nM (pChEMBL 5.880000114440918)
Descriptors: MW 366.42, ALogP 3.45, HBA 6, HBD 2, PSA 87.58, QED 0.36
Compound (SMILES): CN(c1ccc(OCCCCCC(=O)NO)cc1)c1ncnc2ccccc12
InChIKey: NXBDQDGEFPQVSI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 380.45, ALogP 3.84, HBA 6, HBD 2, PSA 87.58, QED 0.33
Compound (SMILES): Cc1nc2c(c(N(C)c3ccc(OCC(=O)NO)cc3)n1)CCC2
InChIKey: ZDRSRLVZCRYVJO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 2974 nM (pChEMBL 5.53000020980835)
Descriptors: MW 328.37, ALogP 1.93, HBA 6, HBD 2, PSA 87.58, QED 0.64
Compound (SMILES): Cc1nc2c(c(N(C)c3ccc(OCCCC(=O)NO)cc3)n1)CCC2
InChIKey: JMJDOVVCXHTCNO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 356.43, ALogP 2.71, HBA 6, HBD 2, PSA 87.58, QED 0.45
Compound (SMILES): Cc1nc2c(c(N(C)c3ccc(OCCCCC(=O)NO)cc3)n1)CCC2
InChIKey: ZRIVRHBHISBBGJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 1987 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.45, ALogP 3.1, HBA 6, HBD 2, PSA 87.58, QED 0.42
Compound (SMILES): Cc1nc2c(c(N(C)c3ccc(OCCCCCC(=O)NO)cc3)n1)CCC2
InChIKey: YUAKVYNOFMVTES-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 1003 nM (pChEMBL 6)
Descriptors: MW 384.48, ALogP 3.49, HBA 6, HBD 2, PSA 87.58, QED 0.39
Compound (SMILES): Cc1nc(N(C)c2cccc(OCC(=O)NO)c2)c2ccccc2n1
InChIKey: WQCAXVJYBDPOHJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 2.59, HBA 6, HBD 2, PSA 87.58, QED 0.55
Compound (SMILES): Cc1nc(N(C)c2cccc(OCCCC(=O)NO)c2)c2ccccc2n1
InChIKey: IUKJRZGPMZPMPK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.42, ALogP 3.37, HBA 6, HBD 2, PSA 87.58, QED 0.38
Compound (SMILES): Cc1nc(N(C)c2cccc(OCCCCC(=O)NO)c2)c2ccccc2n1
InChIKey: VAVRSOISHAFQEV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.45, ALogP 3.76, HBA 6, HBD 2, PSA 87.58, QED 0.35
Compound (SMILES): Cc1nc(N(C)c2cccc(OCCCCCC(=O)NO)c2)c2ccccc2n1
InChIKey: OGZRMDYDYUYDBD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.48, ALogP 4.15, HBA 6, HBD 2, PSA 87.58, QED 0.32
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OCC(=O)NO
InChIKey: HJMBIWAIDCSLTD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.39, ALogP 2.6, HBA 7, HBD 2, PSA 96.81, QED 0.51
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OCCCC(=O)NO
InChIKey: FWXZZFONXWYSEF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 3398 nM (pChEMBL 5.46999979019165)
Descriptors: MW 396.45, ALogP 3.38, HBA 7, HBD 2, PSA 96.81, QED 0.34
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OCCCCC(=O)NO
InChIKey: RSCCJCHEZJEYKQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 5189 nM (pChEMBL 5.289999961853027)
Descriptors: MW 410.47, ALogP 3.77, HBA 7, HBD 2, PSA 96.81, QED 0.31
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OCCCCCC(=O)NO
InChIKey: GOLDSRJBCFTJIA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 424.5, ALogP 4.16, HBA 7, HBD 2, PSA 96.81, QED 0.29
Compound (SMILES): COc1ccc(Nc2nc(C)nc3ccccc23)cc1OCCCC(=O)NO
InChIKey: WPYUKFSQAANHNM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 3.35, HBA 7, HBD 3, PSA 105.6, QED 0.31
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(N3CCOCC3)nc12
InChIKey: LICOFLCBNMBWFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of WIN 55,212-2 mediated suppression of forksolin induced cAMP production by scintillation counting analysis
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 468.6, ALogP 2.62, HBA 8, HBD 1, PSA 93.76, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(N(C)Cc3ccccc3)nc12
InChIKey: RPLCVHMJHODUMY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of WIN 55,212-2 mediated suppression of forksolin induced cAMP production by scintillation counting analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 502.66, ALogP 4.42, HBA 7, HBD 1, PSA 84.53, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nnn(-c2ccc(F)cc2)c1C(F)(F)F
InChIKey: ULHLSSWDQFLSBL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 500.39, ALogP 5.49, HBA 6, HBD 2, PSA 97.72, QED 0.31
Compound (SMILES): O=C(O)c1ccnc(-c2cc(NC(=O)c3ccc(O)cc3)ccc2O)c1
InChIKey: MXKVATSZRALAIN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Competitive inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using 50 uM ARK(Me3)STGGK peptide/50 uM alpha-ketoglutarate as substrate/cofactor by FDH coupling-based Lineweaver-Burk plot analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 350.33, ALogP 3.11, HBA 5, HBD 4, PSA 119.75, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)no1
InChIKey: SXVDKQLIPBWXCB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using ARTKQTARK(Me3)STGGKA peptide/100 uM alpha-ketoglutarate as substrate/cofactor incubated for 45 mins by MALDI assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.31, ALogP 2.7, HBA 6, HBD 3, PSA 125.55, QED 0.62
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)c1
InChIKey: QSWJSOQQNWMPME-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using ARTKQTARK(Me3)STGGKA peptide/100 uM alpha-ketoglutarate as substrate/cofactor incubated for 45 mins by MALDI assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 378.38, ALogP 3.34, HBA 5, HBD 3, PSA 108.75, QED 0.57
Compound (SMILES): COCC(=O)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
InChIKey: HHHINYOXTBYXCI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Competitive inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using 50 uM ARK(Me3)STGGK peptide/50 uM alpha-ketoglutarate as substrate/cofactor by FDH coupling-based Lineweaver-Burk plot analysis
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.29, ALogP 1.74, HBA 5, HBD 3, PSA 108.75, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
InChIKey: KWHVUGFDWSYWJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using ARTKQTARK(Me3)STGGKA peptide/100 uM alpha-ketoglutarate as substrate/cofactor incubated for 45 mins by MALDI assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 272.26, ALogP 2.11, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1
InChIKey: VEWFTYOFWIXCIO-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF (unknown origin) using N-terminal histone H3 substrate by radiometric filter binding based phenotypic screen in presence of [3H]acetyl-CoA
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 321.35, ALogP 2.23, HBA 6, HBD 0, PSA 82.03, QED 0.63
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccccc4)C3C2)n1C
InChIKey: SBCYNHCFJBYRJY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 3-butyryl-7-methoxycoumarin as substrate by CYPEX assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.57, ALogP 3.47, HBA 8, HBD 0, PSA 63.22, QED 0.43
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)n1C
InChIKey: GOLAHDQVVNCLCU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.57, ALogP 4.49, HBA 8, HBD 0, PSA 63.22, QED 0.36
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4F)C3C2)n1C
InChIKey: YTXILLIRPDSLHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of dopamine-mediated Ca+2 stimulation pretreated for 10 mins followed by addition of dopamine by fluo-4 AM dye-based FLIPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 510.56, ALogP 4.63, HBA 8, HBD 0, PSA 63.22, QED 0.26
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)n1C
InChIKey: FZEUFNLUEJZENL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by CYPEX assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.56, ALogP 3.61, HBA 8, HBD 0, PSA 63.22, QED 0.41
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(OC(F)(F)F)cc4)C3C2)n1C
InChIKey: SOTGCULHLGVSKQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 508.57, ALogP 4.37, HBA 9, HBD 0, PSA 72.45, QED 0.33
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4cccc(F)c4)C3C2)n1C
InChIKey: MYIVBWHBNPYKLU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 442.56, ALogP 3.61, HBA 8, HBD 0, PSA 63.22, QED 0.41
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4cccc(C#N)c4)C3C2)n1C
InChIKey: QCALWRVXYCHRSG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes after 120 mins by liquid scintillation counter method
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 449.58, ALogP 3.34, HBA 9, HBD 0, PSA 87.01, QED 0.4
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4cc(Cl)cc(Cl)c4)C3C2)n1C
InChIKey: JYMJYHGKDBZGLV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 493.46, ALogP 4.78, HBA 8, HBD 0, PSA 63.22, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(Cl)cc4Cl)C3C2)n1C
InChIKey: LJXBPSXSJHVHOV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.46, ALogP 4.78, HBA 8, HBD 0, PSA 63.22, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4c(F)cccc4F)C3C2)n1C
InChIKey: YZMAJSYJKLQFNB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 460.55, ALogP 3.75, HBA 8, HBD 0, PSA 63.22, QED 0.39
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccccc4OC(F)(F)F)C3C2)n1C
InChIKey: ZFACTJHKUXTZMC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 508.57, ALogP 4.37, HBA 9, HBD 0, PSA 72.45, QED 0.33
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cnccn1
InChIKey: IYZBRQAAJGEDNI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by CYPEX assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 489.57, ALogP 3.98, HBA 8, HBD 0, PSA 62.97, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4cccc(C(F)(F)F)c4)C3C2)nnc1-c1cnccn1
InChIKey: AENHFZZMNBETCL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 489.57, ALogP 3.98, HBA 8, HBD 0, PSA 62.97, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccccc4C(F)(F)F)C3C2)nnc1-c1cnccn1
InChIKey: MGPBHFVVGJDFMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes after 120 mins by liquid scintillation counter method
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 489.57, ALogP 3.98, HBA 8, HBD 0, PSA 62.97, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1-c1cnccn1
InChIKey: OACVKINMDRORAI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.56, ALogP 3.1, HBA 8, HBD 0, PSA 62.97, QED 0.41
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4cccc(F)c4)C3C2)nnc1-c1cnccn1
InChIKey: UDUUCGMSUBUXNS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.56, ALogP 3.1, HBA 8, HBD 0, PSA 62.97, QED 0.41
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccccc4F)C3C2)nnc1-c1cnccn1
InChIKey: JRIJSUZYSFOPFI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 439.56, ALogP 3.1, HBA 8, HBD 0, PSA 62.97, QED 0.41
Compound (SMILES): Cc1ccc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)cc1
InChIKey: WXPNHKQJDJARLG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.6, ALogP 3.27, HBA 8, HBD 0, PSA 62.97, QED 0.42
Compound (SMILES): Cc1cccc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)c1
InChIKey: XLJQOKQZCYRQNN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.6, ALogP 3.27, HBA 8, HBD 0, PSA 62.97, QED 0.42
Compound (SMILES): Cc1ccccc1N1CCC2CN(CCCSc3nnc(-c4cnccn4)n3C)CC21
InChIKey: ANTOILZBKKIMIM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 435.6, ALogP 3.27, HBA 8, HBD 0, PSA 62.97, QED 0.42
Compound (SMILES): COc1ccc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)cc1
InChIKey: AMIGTUQPTNLQHG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 451.6, ALogP 2.97, HBA 9, HBD 0, PSA 72.2, QED 0.38
Compound (SMILES): COc1cccc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)c1
InChIKey: RARLPFKZTJRIOM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.6, ALogP 2.97, HBA 9, HBD 0, PSA 72.2, QED 0.38
Compound (SMILES): COc1ccccc1N1CCC2CN(CCCSc3nnc(-c4cnccn4)n3C)CC21
InChIKey: JOHOQMIETZSDOL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.6, ALogP 2.97, HBA 9, HBD 0, PSA 72.2, QED 0.38
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(OC(F)(F)F)cc4)C3C2)nnc1-c1cnccn1
InChIKey: KNAFTDDIPPEGMH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 505.57, ALogP 3.86, HBA 9, HBD 0, PSA 72.2, QED 0.34
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4cccc(OC(F)(F)F)c4)C3C2)nnc1-c1cnccn1
InChIKey: IZZNYYLQSUDWDO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 505.57, ALogP 3.86, HBA 9, HBD 0, PSA 72.2, QED 0.34
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccccc4OC(F)(F)F)C3C2)nnc1-c1cnccn1
InChIKey: ZXYDGAXWWXINKE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 505.57, ALogP 3.86, HBA 9, HBD 0, PSA 72.2, QED 0.34
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C#N)cc4)C3C2)nnc1-c1cnccn1
InChIKey: ZKVBATRJUREUMS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 446.58, ALogP 2.84, HBA 9, HBD 0, PSA 86.76, QED 0.4
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4cccc(C#N)c4)C3C2)nnc1-c1cnccn1
InChIKey: HJWWNWMERDPVMY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.58, ALogP 2.84, HBA 9, HBD 0, PSA 86.76, QED 0.4
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccccc4C#N)C3C2)nnc1-c1cnccn1
InChIKey: QYAPJFAWWAJNJA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 446.58, ALogP 2.84, HBA 9, HBD 0, PSA 86.76, QED 0.4
Compound (SMILES): CC(C)Oc1ccccc1N1CCC2CN(CCCSc3nnc(-c4cnccn4)n3C)CC21
InChIKey: QNDFBMWALLMDKL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by CYPEX assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.65, ALogP 3.75, HBA 9, HBD 0, PSA 72.2, QED 0.34
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4F)C3C2)nnc1-c1cnccn1
InChIKey: OMXJWXICMCUBRZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by CYPEX assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.55, ALogP 3.24, HBA 8, HBD 0, PSA 62.97, QED 0.4
Compound (SMILES): COc1cc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)ccc1F
InChIKey: OMOJVKDXKKEFQT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 469.59, ALogP 3.11, HBA 9, HBD 0, PSA 72.2, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4C(F)(F)F)C3C2)nnc1-c1cnccn1
InChIKey: NNIDXNUKZKKKGS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.56, ALogP 4.12, HBA 8, HBD 0, PSA 62.97, QED 0.27
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4c(F)cccc4C(F)(F)F)C3C2)nnc1-c1cnccn1
InChIKey: CTPVTXDLFFRQAD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 507.56, ALogP 4.12, HBA 8, HBD 0, PSA 62.97, QED 0.27
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4c(F)cccc4F)C3C2)nnc1-c1cnccn1
InChIKey: XDPJGUWWXSDVTP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 457.55, ALogP 3.24, HBA 8, HBD 0, PSA 62.97, QED 0.4
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4c(F)cc(F)cc4F)C3C2)nnc1-c1cnccn1
InChIKey: CLYNVSXWCAGMQB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 475.54, ALogP 3.38, HBA 8, HBD 0, PSA 62.97, QED 0.38
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cncnc1
InChIKey: APXWTOJVYSVWJO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.57, ALogP 3.98, HBA 8, HBD 0, PSA 62.97, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1ccncn1
InChIKey: IVXOADYRPYSQPC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 489.57, ALogP 3.98, HBA 8, HBD 0, PSA 62.97, QED 0.37