lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@@H]3CCc3ccccc3)c2s1
InChIKey: TXOCLBKURYXNCG-SUMDDJOVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.53, ALogP 3.72, HBA 5, HBD 4, PSA 85.35, QED 0.49
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@@H]3c3ccccc3)c2s1
InChIKey: IAEPLCQQQMHCHK-UNEWFSDZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in electrically-stimulated Dunkin-Hartley guinea pig tracheal strip assessed as inhibition of contraction
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.47, ALogP 3.25, HBA 5, HBD 4, PSA 85.35, QED 0.56
Compound (SMILES): Cc1ccccc1[C@H]1CCC[C@H]1NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: JMWPNBKHGFORBT-KYJSFNMBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 384.5, ALogP 3.56, HBA 5, HBD 4, PSA 85.35, QED 0.54
Compound (SMILES): Cc1cccc([C@H]2CCC[C@H]2NC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: OPOCRJLNNIBIIH-KYJSFNMBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 384.5, ALogP 3.56, HBA 5, HBD 4, PSA 85.35, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2CCC[C@H]2NC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: NIWPZKYAFLVDMU-KYJSFNMBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.5, ALogP 3.56, HBA 5, HBD 4, PSA 85.35, QED 0.54
Compound (SMILES): CCc1cccc([C@H]2CCC[C@H]2NC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: ORLPGYDVWSWYGK-SUMDDJOVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 398.53, ALogP 3.82, HBA 5, HBD 4, PSA 85.35, QED 0.51
Compound (SMILES): CCOc1cccc([C@H]2CCC[C@H]2NC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: IHESCUFUOPLPNI-SUMDDJOVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 414.53, ALogP 3.65, HBA 6, HBD 4, PSA 94.58, QED 0.47
Compound (SMILES): CCCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: CDDUMSDWPMBQGF-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 372.49, ALogP 3.11, HBA 5, HBD 4, PSA 85.35, QED 0.46
Compound (SMILES): CCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: SPZVYNXXPJLBRR-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.49, ALogP 3.11, HBA 5, HBD 4, PSA 85.35, QED 0.46
Compound (SMILES): CC(C)Cc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: WNDBXZVUUVHVNV-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 386.52, ALogP 3.36, HBA 5, HBD 4, PSA 85.35, QED 0.45
Compound (SMILES): CCCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: OXZWTDWFMODERJ-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 386.52, ALogP 3.5, HBA 5, HBD 4, PSA 85.35, QED 0.42
Compound (SMILES): CCCCOc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: FUOWDZYYVJJPIW-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.52, ALogP 3.34, HBA 6, HBD 4, PSA 94.58, QED 0.39
Compound (SMILES): CCCCOc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: OMKRQXYKQXMQEL-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.52, ALogP 3.34, HBA 6, HBD 4, PSA 94.58, QED 0.39
Compound (SMILES): Cc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1C
InChIKey: BHMCEZLZQQHWJW-INIZCTEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 358.46, ALogP 2.78, HBA 5, HBD 4, PSA 85.35, QED 0.51
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCC(=O)N[C@H](C)CO)c1
InChIKey: MFZXUEJVICGPCI-GOSISDBHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 119.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.54, ALogP 4.34, HBA 4, HBD 3, PSA 78.79, QED 0.4
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)N[C@H](C)CO)c1
InChIKey: BTLAIEFBUBEOTH-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 421.62, ALogP 5.51, HBA 4, HBD 3, PSA 78.79, QED 0.27
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)N[C@H](C)CO)c1
InChIKey: DYDSGKCYBXVVEY-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.65, ALogP 5.86, HBA 4, HBD 3, PSA 78.79, QED 0.27
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)N[C@H](C)CO)c1
InChIKey: HYJHPLCRPMDXJM-XMMPIXPASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 477.73, ALogP 7.03, HBA 4, HBD 3, PSA 78.79, QED 0.18
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NC(CO)CO)c1
InChIKey: LFPJZJBCLWKHPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 437.62, ALogP 4.48, HBA 5, HBD 4, PSA 99.02, QED 0.24
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NC(CO)CO)c1
InChIKey: QQIJWOFYHMNSTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 814.8 nM (pChEMBL 6.090000152587891)
Descriptors: MW 451.65, ALogP 4.83, HBA 5, HBD 4, PSA 99.02, QED 0.24
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NC(CO)CO)c1
InChIKey: YMVSXVUOZDQSQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 493.73, ALogP 6, HBA 5, HBD 4, PSA 99.02, QED 0.16
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)NC(CO)CO
InChIKey: LMZGDKHLJPLHIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 451.65, ALogP 4.87, HBA 5, HBD 4, PSA 99.02, QED 0.21
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)NC(CO)CO)cc1O
InChIKey: CYXMVQWEPUBKQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.65, ALogP 4.87, HBA 5, HBD 4, PSA 99.02, QED 0.21
Compound (SMILES): C=CCNC(=O)CCCCCCCCCCOc1cc(O)cc(CCCCC)c1
InChIKey: LHHZAFVHCIKBRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 403.61, ALogP 6.32, HBA 3, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): C=CCNC(=O)CCCCCCCOc1cc(O)cc(C(C)(C)CCCCCC)c1
InChIKey: IDSPJWVYIKNBSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 7.36 nM (pChEMBL 8.130000114440918)
Descriptors: MW 417.63, ALogP 6.66, HBA 3, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCC(F)(F)F)c1
InChIKey: YWPZCFAPNHFVHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 445.57, ALogP 6.69, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCC(F)(F)F)c1
InChIKey: GIVJXDXWVBZEPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 459.59, ALogP 7.04, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)Nc2ccccc2)c1
InChIKey: IDSXYABJGCZJJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 127.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.64, ALogP 7.65, HBA 3, HBD 2, PSA 58.56, QED 0.25
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCc2ccccc2)c1
InChIKey: XPUSKIRYBYTULV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 202.3 nM (pChEMBL 6.690000057220459)
Descriptors: MW 453.67, ALogP 7.33, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: MZJRFMCSGQQDRR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497.76, ALogP 8.1, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: HFYNLAGRWVGBJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 511.79, ALogP 8.44, HBA 3, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: GEXKQASKTSQDAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 553.87, ALogP 9.61, HBA 3, HBD 2, PSA 58.56, QED 0.17
Compound (SMILES): CCCCCCc1c(O)cccc1OCCCCCCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: RRAKNYASVPYGBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 511.79, ALogP 8.49, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O
InChIKey: NWFLYJVSUKRJDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 511.79, ALogP 8.49, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NN(C)C)c1
InChIKey: DOUCVXLMZKRXNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 182.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 406.61, ALogP 5.61, HBA 4, HBD 2, PSA 61.8, QED 0.26
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NN2CCCCC2)c1
InChIKey: GPHOKHCFDSGUDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 677.8 nM (pChEMBL 6.170000076293945)
Descriptors: MW 446.68, ALogP 6.53, HBA 4, HBD 2, PSA 61.8, QED 0.27
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCCNC(=O)C2CC2)c1
InChIKey: MVNBONISBQVJRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 417.63, ALogP 6.54, HBA 3, HBD 2, PSA 58.56, QED 0.27
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCNC(=O)C2CC2)c1
InChIKey: IHTKJFDTRKKPJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 473.74, ALogP 8.06, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCCNC(=O)C1CC1
InChIKey: FFZUQEOMZDMNDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 431.66, ALogP 6.93, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCCNC(=O)C2CC2)cc1O
InChIKey: IOYKFVKOSDMIBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.66, ALogP 6.93, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCN[C@H](C)CO)c1
InChIKey: RCRWEJBINVVJEE-HXUWFJFHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 379.59, ALogP 5.2, HBA 4, HBD 3, PSA 61.72, QED 0.33
Compound (SMILES): C=CCNCCCCCCCCCCCOc1cc(O)cc(CCCCC)c1
InChIKey: GEAPPRKVLAAFQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 389.62, ALogP 6.79, HBA 3, HBD 2, PSA 41.49, QED 0.2
Compound (SMILES): Cc1ccc2c(c1)cc(C1C(C#N)=C(N)N(c3cccnc3)C3=C1C(=O)CCC3)c1nnnn12
InChIKey: FXIJTKOHALGCSK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged recombinant HER2 (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 448.49, ALogP 3.29, HBA 9, HBD 1, PSA 126.09, QED 0.5
Compound (SMILES): COc1ccc2c(c1)cc(C1C(C#N)=C(N)N(c3cccnc3)C3=C1C(=O)CCC3)c1nnnn12
InChIKey: GBGMVSCSSCQLIY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged recombinant HER2 (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.49, ALogP 2.99, HBA 10, HBD 1, PSA 135.32, QED 0.49
Compound (SMILES): N#CC1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2cc(Cl)ccc2n2nnnc12
InChIKey: KEBDTWIJQBZJTD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR cytoplasmic domain (amino acids 645-1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 468.91, ALogP 3.63, HBA 9, HBD 1, PSA 126.09, QED 0.47
Compound (SMILES): COC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2ccccc2n2nnnc12
InChIKey: VYCYQJITXAJCMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR cytoplasmic domain (amino acids 645-1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.49, ALogP 2.63, HBA 10, HBD 1, PSA 128.6, QED 0.45
Compound (SMILES): COC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2cc(C)ccc2n2nnnc12
InChIKey: OSPYQHKLIVOIGI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR cytoplasmic domain (amino acids 645-1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 481.52, ALogP 2.94, HBA 10, HBD 1, PSA 128.6, QED 0.44
Compound (SMILES): COC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2cc(OC)ccc2n2nnnc12
InChIKey: VMPPAIQZJOHRHV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR cytoplasmic domain (amino acids 645-1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 497.52, ALogP 2.64, HBA 11, HBD 1, PSA 137.83, QED 0.42
Compound (SMILES): COC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2cc(Cl)ccc2n2nnnc12
InChIKey: ZYYJHCQYLROBNC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR cytoplasmic domain (amino acids 645-1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 501.93, ALogP 3.28, HBA 10, HBD 1, PSA 128.6, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2ccccc2n2nnnc12
InChIKey: HLJXQHQCDQKSKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR cytoplasmic domain (amino acids 645-1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 481.52, ALogP 3.02, HBA 10, HBD 1, PSA 128.6, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2cc(C)ccc2n2nnnc12
InChIKey: NPGBELHVYUDFLP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR cytoplasmic domain (amino acids 645-1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 495.54, ALogP 3.33, HBA 10, HBD 1, PSA 128.6, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2cc(OC)ccc2n2nnnc12
InChIKey: MXEAILACTROCRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR cytoplasmic domain (amino acids 645-1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.54, ALogP 3.03, HBA 11, HBD 1, PSA 137.83, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2cc(Cl)ccc2n2nnnc12
InChIKey: NZCFZYLWOZGILT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR cytoplasmic domain (amino acids 645-1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 515.96, ALogP 3.67, HBA 10, HBD 1, PSA 128.6, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)NC3CCN(C4CCN(Cc5ccc6ccccc6c5)CC4)C3)cc2)cc1
InChIKey: ZQMJKQGLBIJIRP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 575.8, ALogP 7.19, HBA 4, HBD 1, PSA 44.81, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)NC3CCN(C4CCN(Cc5ccccc5)CC4)C3)cc2)cc1
InChIKey: ZQSWUZJRLPTXDM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 525.74, ALogP 6.03, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): CN1CCC(N2CCC(NC(=O)c3ccc(COc4ccc(C(C)(C)C)cc4)cc3)C2)CC1
InChIKey: IXSKUBJSHRYGNK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 449.64, ALogP 4.46, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)NC3CCN(C4CCCCC4)C3)cc2)cc1
InChIKey: VNUFIDKUMNRAMN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 434.62, ALogP 5.7, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CC(C)N1CCC(NC(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)cc2)C1
InChIKey: JMJDXUSMRWZRCX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.56, ALogP 4.78, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CN1CCC(N2CCC(NC(=O)c3ccc(COc4ccccc4)cc3)C2)CC1
InChIKey: FCRXDUDCXBXTCT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 393.53, ALogP 3.16, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): CN1CCC(N2CCC(NC(=O)c3ccc(COc4ccc(F)cc4)cc3)C2)CC1
InChIKey: GEACHYUNPQOJBC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 411.52, ALogP 3.3, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CN1CCC(N2CCC(NC(=O)c3ccc(COc4ccc(Cl)cc4)cc3)C2)CC1
InChIKey: JUQPOKSQDHYBAJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 427.98, ALogP 3.82, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CN1CCC(N2CCC(NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4)cc3)C2)CC1
InChIKey: RVRQRQKTOQUXNF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 461.53, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CN1CCC(N2CCC(NC(=O)c3ccc(COc4ccc(Cl)cc4Cl)cc3)C2)CC1
InChIKey: XNDVKZIHBSAUMX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 462.42, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CN1CCC(N2CCC(NC(=O)c3ccc(COc4cccc(Cl)c4)cc3)C2)CC1
InChIKey: DUSQDYXRHUJYHG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 427.98, ALogP 3.82, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CN1CCC(N2CCC(NC(=O)c3ccc(COc4ccc(Cl)c(Cl)c4)cc3)C2)CC1
InChIKey: ONURKBLNTWWLJI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 462.42, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CN1CCC(N2CC[C@H](NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4)cc3)C2)CC1
InChIKey: RVRQRQKTOQUXNF-NRFANRHFSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 461.53, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CN1CCC(N2CC[C@@H](NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4)cc3)C2)CC1
InChIKey: RVRQRQKTOQUXNF-OAQYLSRUSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 461.53, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CN1CCC(N2CCC(NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4)cc3)CC2)CC1
InChIKey: HSZZUBRMIFJQQA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 475.56, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): CN(C)CCCN1CCC(NC(=O)c2ccc(COc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: PDGXFDNTQWGRNH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.54, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CN(C)CCN1CCC(NC(=O)c2ccc(COc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: NXUYFWZBVKRXHW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 449.52, ALogP 4.04, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): CCCCN1CCC(NC(=O)c2ccc(COc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: ABXREUJFQZKGGD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 434.5, ALogP 5.28, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(COc2ccc(C(F)(F)F)cc2)cc1
InChIKey: WJZRVPUDLXDWPN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.52, ALogP 5.68, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): CCN1CCC(NC(=O)c2ccc(COc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: LRJHGQPUWPIJAG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 406.45, ALogP 4.5, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CN1CCC(NC(=O)c2ccc(COc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: IVOIYPHGIHJNMU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 392.42, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): O=C(NC1CCN(CCF)CC1)c1ccc(COc2ccc(C(F)(F)F)cc2)cc1
InChIKey: NQLOMYZJOWNREZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 99.1 nM (pChEMBL 7)
Descriptors: MW 424.44, ALogP 4.45, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=C(NC1CCN(CCO)CC1)c1ccc(COc2ccc(C(F)(F)F)cc2)cc1
InChIKey: MFWLAOMDPMVTEZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 422.45, ALogP 3.47, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): O=C(NC1CCN(CCCO)CC1)c1ccc(COc2ccc(C(F)(F)F)cc2)cc1
InChIKey: DPHUOMOEIRXIQO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 436.47, ALogP 3.86, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): O=C(NC1CCN(Cc2cccnc2)CC1)c1ccc(COc2ccc(C(F)(F)F)cc2)cc1
InChIKey: JPXDIVWWVSAUEE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 469.51, ALogP 5.07, HBA 4, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(OC)c1ccccc1
InChIKey: UZQSAXASEOTAKB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 343.81, ALogP 4.73, HBA 3, HBD 1, PSA 51.32, QED 0.68
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(OC)c1cc(C)cc(C)c1
InChIKey: ZALUMISHQCEWOT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 371.86, ALogP 5.35, HBA 3, HBD 1, PSA 51.32, QED 0.61
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccccc2)cc1F
InChIKey: WNPQUCQKSFDNDS-GJZGRUSLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.54, ALogP 3.39, HBA 7, HBD 2, PSA 93.21, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)cc1F
InChIKey: HOGWTQOFGYMNOK-ZFWWWQNUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 484.53, ALogP 3.53, HBA 7, HBD 2, PSA 93.21, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: OCGIYHGXHMLCPX-ZFWWWQNUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 500.98, ALogP 4.04, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: OCGIYHGXHMLCPX-HIFRSBDPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 500.98, ALogP 4.04, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
InChIKey: OCGIYHGXHMLCPX-UKRRQHHQSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Electrophysiological Assay : The following patch voltage clamp electrophysiology studies were performed on representative compounds of the invention using human embryonic kidney cells (HEK), permanently transfected with an expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit, grown in culture media containing 10% FBS, 1% PSG, and 0.5 mg/mL G418 at 37° C. with 5% CO2. HEK cells used for the electrophysiology (EP) recordings had a passage number of less than 40 for all studies and were used within three days from the time of plating. Nav1.7 and Nav1.5 cDNAs (NM_002977 and AC137587; SCN5A, respectively) were stably expressed in HEK-293 cells. The β1 subunit was coexpressed only in the Nav1.7 cell line.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 500.98, ALogP 4.04, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)cc1F
InChIKey: PMQFDCUYRHLMLM-CHWSQXEVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 502.52, ALogP 3.67, HBA 7, HBD 2, PSA 93.21, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)c(F)c2)cc1F
InChIKey: VWHRVYJZRBRKQE-CHWSQXEVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 518.97, ALogP 4.18, HBA 7, HBD 2, PSA 93.21, QED 0.49
Compound (SMILES): Cc1ccc([C@H]2CCNC[C@@H]2COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)cc1
InChIKey: ZBELRVLBJKOYGL-HZPDHXFCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 480.56, ALogP 3.7, HBA 7, HBD 2, PSA 93.21, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OCC2(F)CNCCC2c2ccc(F)cc2)cc1F
InChIKey: YKHBPEAAJKQFPN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 502.52, ALogP 3.62, HBA 7, HBD 2, PSA 93.21, QED 0.48
Compound (SMILES): O=C1C[C@@H](c2ccc(F)cc2)[C@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)CN1
InChIKey: KPYUGBIVYQHLTI-JSGCOSHPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 498.51, ALogP 3.05, HBA 7, HBD 2, PSA 110.28, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CCNC[C@H]2c2ccc(F)cc2)cc1F
InChIKey: XSBUZAIFXFCWIN-ZFWWWQNUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 484.53, ALogP 3.53, HBA 7, HBD 2, PSA 93.21, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CNC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: SIRNXKYIEVRLCF-JSGCOSHPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 486.95, ALogP 3.65, HBA 7, HBD 2, PSA 93.21, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CCCC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: GTYPKNOGSILUOP-HOCLYGCPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.99, ALogP 5.62, HBA 6, HBD 1, PSA 81.18, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(Cl)cc2)[C@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: PMYALALOZZAFQF-WMZOPIPTSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 601.1, ALogP 5.69, HBA 8, HBD 1, PSA 110.72, QED 0.37
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: LDZNFFGWKHAEMM-HOCLYGCPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 515.01, ALogP 4.38, HBA 7, HBD 1, PSA 84.42, QED 0.5
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: LDZNFFGWKHAEMM-GDBMZVCRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 515.01, ALogP 4.38, HBA 7, HBD 1, PSA 84.42, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CN(CCF)CC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: LXZJEDQMTJCHFZ-RDJZCZTQSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 547.02, ALogP 4.72, HBA 7, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CN(CC(F)F)CC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: HDTAHBLPSGGZDY-HOCLYGCPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 565.01, ALogP 5.02, HBA 7, HBD 1, PSA 84.42, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CN(CC(F)(F)F)CC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: OWHQKZMRBOBBBR-HOCLYGCPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 583, ALogP 5.32, HBA 7, HBD 1, PSA 84.42, QED 0.36
Compound (SMILES): Cc1nsc(NS(=O)(=O)c2cc(F)c(OC[C@@H]3CNCC[C@H]3c3ccc(Cl)cc3)cc2F)n1
InChIKey: DIGZHAYSOSKIDP-HOCLYGCPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 515.01, ALogP 4.35, HBA 7, HBD 2, PSA 93.21, QED 0.49
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: OGCZSSQTZGUXFG-ZFWWWQNUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 500.98, ALogP 4.04, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2cc(F)c(OC[C@@H]3CNCC[C@H]3c3ccc(Cl)cc3)cc2F)s1
InChIKey: OPEKIKRIMJMTHW-RDJZCZTQSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 514.02, ALogP 4.96, HBA 6, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ncc(Cl)s1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: YNYVWCSZRIZIPK-ZFWWWQNUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 534.44, ALogP 5.3, HBA 6, HBD 2, PSA 80.32, QED 0.43