lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2cccc(F)c2)ccc1OCCN1CCOCC1
InChIKey: LWGMDNNOEWQBBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 439.49, ALogP 3.58, HBA 6, HBD 2, PSA 80.65, QED 0.59
Compound (SMILES): CC1=C(c2nc3c(F)cccc3n2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: WPZCTNVQNQPPRW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 428.3, ALogP 5.66, HBA 5, HBD 1, PSA 47.67, QED 0.45
Compound (SMILES): CC1=C(c2nc3cccc(Cl)c3n2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: LVTFUDVKPXBROB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 444.75, ALogP 6.18, HBA 5, HBD 1, PSA 47.67, QED 0.4
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2cccc(Cl)c2)ccc1OCCN1CCCCC1
InChIKey: KJWDKQZUAKOKBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 453.97, ALogP 5.25, HBA 5, HBD 2, PSA 71.42, QED 0.51
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1OCCN1CCCCC1
InChIKey: XRBRXMZIBLYNRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 487.53, ALogP 5.61, HBA 5, HBD 2, PSA 71.42, QED 0.45
Compound (SMILES): CC1=C(c2ncc(-c3ccccc3)o2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: KMBHULIJMNTGRT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.3, ALogP 6.29, HBA 5, HBD 1, PSA 55.88, QED 0.42
Compound (SMILES): CC1=C(c2nc3ccc(Cl)cc3n2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: AVPYSJFWICKDGZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 444.75, ALogP 6.18, HBA 5, HBD 1, PSA 47.67, QED 0.4
Compound (SMILES): CC1=C(c2nc3cc(Cl)ccc3n2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: KPKSGFQVORNLSF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 444.75, ALogP 6.18, HBA 5, HBD 1, PSA 47.67, QED 0.4
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccccc2F)ccc1OCCN1CCCCC1
InChIKey: DJNUUZQLRPLLSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 437.52, ALogP 4.73, HBA 5, HBD 2, PSA 71.42, QED 0.56
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2)ccc1OCCN1CCCC1
InChIKey: NNAQQWKMWYGTDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 502.39, ALogP 5.11, HBA 5, HBD 2, PSA 71.42, QED 0.47
Compound (SMILES): CCn1c(C2=C(C)Nc3ccnn3C2c2ccc(Cl)c(Cl)c2)nc2cc(Cl)ccc21
InChIKey: CMXGMYBXBLJNPU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 458.78, ALogP 6.66, HBA 5, HBD 1, PSA 47.67, QED 0.37
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2cccc(F)c2)ccc1OCCN1CCCCC1
InChIKey: OKHNQRTUKIHUSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 437.52, ALogP 4.73, HBA 5, HBD 2, PSA 71.42, QED 0.56
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCNCC1
InChIKey: ITXDGLKMXBLEGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 454.96, ALogP 3.67, HBA 6, HBD 3, PSA 83.45, QED 0.51
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(CCCCn2c(=O)c(-c3ccccc3)c3n(c2=O)CCCC3)CC1
InChIKey: XKKMOBCBRNUZGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 273.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 510.68, ALogP 5.46, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): CC1=C(c2nnc(-c3ccccc3)o2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: QFLMCHHTNWOOFU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.29, ALogP 5.69, HBA 6, HBD 1, PSA 68.77, QED 0.46
Compound (SMILES): CCCCc1nnc(C2=C(C)Nc3ccnn3C2c2ccc(Cl)c(Cl)c2)o1
InChIKey: DTMZCDHXMAGDCW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.3, ALogP 5.36, HBA 6, HBD 1, PSA 68.77, QED 0.62
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1
InChIKey: WWYFNHKUOJLBQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 455.95, ALogP 4.1, HBA 6, HBD 2, PSA 80.65, QED 0.56
Compound (SMILES): CN1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1
InChIKey: KWXBBKJZUSKVAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 468.99, ALogP 4.01, HBA 6, HBD 2, PSA 74.66, QED 0.55
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1
InChIKey: ZEUZXAUGKPYBBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 497, ALogP 3.93, HBA 6, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(O)cc2)ccc1OCCN1CCCC1
InChIKey: YOPJNLVWTQHFHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 500.4, ALogP 4.67, HBA 6, HBD 3, PSA 91.65, QED 0.41
Compound (SMILES): CCOC(=O)COc1cc(O)c2c(=O)c(O)c(-c3ccc4c(c3)OC(c3ccc(OCC(=O)OCC)c(OC)c3)C(CO)O4)oc2c1
InChIKey: IYRNXHBVBTXAEN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase after 2 hrs by spectrophotometry
Measurement: IC50 = 70800 nM (pChEMBL 4.150000095367432)
Descriptors: MW 652.61, ALogP 3.64, HBA 14, HBD 3, PSA 189.65, QED 0.19
Compound (SMILES): COc1ccccc1-c1c2n(c(=O)n(CCCCN3CCC(c4c(C)[nH]c5ccccc45)CC3)c1=O)CCCC2
InChIKey: DBNZQUWIIIDATB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 540.71, ALogP 5.47, HBA 6, HBD 1, PSA 72.26, QED 0.3
Compound (SMILES): CC1=C(c2nc3ccccc3s2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: BUEQVWRGYXLMAG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 413.33, ALogP 6.25, HBA 5, HBD 1, PSA 42.74, QED 0.42
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1
InChIKey: GFRJMFXDXSQXNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 518.84, ALogP 5.62, HBA 5, HBD 2, PSA 71.42, QED 0.43
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1
InChIKey: VVQHIMSSYISPOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 474.39, ALogP 5.51, HBA 5, HBD 2, PSA 71.42, QED 0.47
Compound (SMILES): CC1=C(c2nc3ccccc3[nH]2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: MXONQYJDHGYYJC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 396.28, ALogP 5.51, HBA 4, HBD 2, PSA 58.53, QED 0.47
Compound (SMILES): CC1=C(c2nc3ccccc3n2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: WKMMAERHZAQFCS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 410.31, ALogP 5.52, HBA 5, HBD 1, PSA 47.67, QED 0.47
Compound (SMILES): CC1=C(c2nc3cccc(C)c3n2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: JTRRROKWMFLJRJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.34, ALogP 5.83, HBA 5, HBD 1, PSA 47.67, QED 0.44
Compound (SMILES): CC1=C(c2nc3ccc(C)cc3n2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: OPGHUVJACOLPFD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 424.34, ALogP 5.83, HBA 5, HBD 1, PSA 47.67, QED 0.44
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1
InChIKey: GJXJIFCLKKBEAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 439.95, ALogP 4.86, HBA 5, HBD 2, PSA 71.42, QED 0.55
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
InChIKey: SMNUGZRSESGPMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 441.96, ALogP 5.11, HBA 5, HBD 2, PSA 71.42, QED 0.48
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)ccc1OCCN1CCCCC1
InChIKey: HCECHHDZKCPBPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 487.53, ALogP 5.61, HBA 5, HBD 2, PSA 71.42, QED 0.45
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1
InChIKey: KHUSEEHFCIPZMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 461.57, ALogP 4.8, HBA 6, HBD 2, PSA 88.49, QED 0.47
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)n(CCCCN4CCC(c5c(C)[nH]c6ccccc56)CC4)c2=O)CCCC3)cc1
InChIKey: CBDCVAMCHBVLOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 115.1 nM (pChEMBL 6.940000057220459)
Descriptors: MW 524.71, ALogP 5.77, HBA 5, HBD 1, PSA 63.03, QED 0.31
Compound (SMILES): CC1=C(c2nc3cc(C)ccc3n2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: FOBNCTRYUULKEU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.34, ALogP 5.83, HBA 5, HBD 1, PSA 47.67, QED 0.44
Compound (SMILES): CC1=C(c2nc3cc(Cl)ccc3n2C(C)C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: SIJXBIRBKIKAFS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 472.81, ALogP 7.22, HBA 5, HBD 1, PSA 47.67, QED 0.34
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCCC1
InChIKey: KZTBTZPPFWBWTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 532.87, ALogP 6.01, HBA 5, HBD 2, PSA 71.42, QED 0.39
Compound (SMILES): COc1ccc(-c2c3n(c(=O)n(CCCCN4CCC(c5c(C)[nH]c6ccccc56)CC4)c2=O)CCCC3)cc1
InChIKey: CLLQOTWRFMQDGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 152.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 540.71, ALogP 5.47, HBA 6, HBD 1, PSA 72.26, QED 0.3
Compound (SMILES): CC1=C(c2nc3cccc(C)c3[nH]2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: JZWZOVRMFCFJOE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.31, ALogP 5.82, HBA 4, HBD 2, PSA 58.53, QED 0.44
Compound (SMILES): CC1=C(c2nc3cc(C#N)ccc3n2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: VUQWTXMZRMXJML-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 435.32, ALogP 5.39, HBA 6, HBD 1, PSA 71.46, QED 0.46
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(C1=C(C)Nc3ccnn3C1c1ccc(Cl)c(Cl)c1)n2C
InChIKey: AYNUJPPUVVYHDG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.34, ALogP 5.31, HBA 7, HBD 1, PSA 73.97, QED 0.41
Compound (SMILES): CCCn1c(C2=C(C)Nc3ccnn3C2c2ccc(Cl)c(Cl)c2)nc2cc(F)ccc21
InChIKey: QSHQFEMPFAZWAJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 456.35, ALogP 6.53, HBA 5, HBD 1, PSA 47.67, QED 0.38
Compound (SMILES): CC1=C(c2nc3cc(F)ccc3n2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: GSXVIOPVSCTVSK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.3, ALogP 5.66, HBA 5, HBD 1, PSA 47.67, QED 0.45
Compound (SMILES): CCN(CC)CCCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
InChIKey: JFZAEBICGWMIMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 455.99, ALogP 5.5, HBA 5, HBD 2, PSA 71.42, QED 0.4
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCC(O)CC1
InChIKey: AMNMOWAGJOKXAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 469.97, ALogP 4.22, HBA 6, HBD 3, PSA 91.65, QED 0.48
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCCCC1
InChIKey: BIHQMLCNEVBIFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 455.51, ALogP 4.87, HBA 5, HBD 2, PSA 71.42, QED 0.53
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(CCCCn2c(=O)c(-c3ccc(Cl)cc3)c3n(c2=O)CCCC3)CC1
InChIKey: IYDRIXUPUQQGSF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 545.13, ALogP 6.12, HBA 5, HBD 1, PSA 63.03, QED 0.29
Compound (SMILES): CC1=C(c2nc3cccc(F)c3n2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: AFFAZKGLCFTDEU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 428.3, ALogP 5.66, HBA 5, HBD 1, PSA 47.67, QED 0.45
Compound (SMILES): COCC1=C(c2nc3cc(F)ccc3n2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: DEGANGVBJANIHO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.32, ALogP 5.29, HBA 6, HBD 1, PSA 56.9, QED 0.45
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(F)cc2)ccc1OCCN1CCCCC1
InChIKey: JXWCBDFSEZOCCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 437.52, ALogP 4.73, HBA 5, HBD 2, PSA 71.42, QED 0.56
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCCC1
InChIKey: HCFRDUQORZMNOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 488.42, ALogP 5.9, HBA 5, HBD 2, PSA 71.42, QED 0.43
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCCC1
InChIKey: KCBVIIJSUCZYQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 453.97, ALogP 5.25, HBA 5, HBD 2, PSA 71.42, QED 0.51
Compound (SMILES): COC1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1
InChIKey: DLFMEARHZICCJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 484, ALogP 4.87, HBA 6, HBD 2, PSA 80.65, QED 0.48
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCC1
InChIKey: NTNOFWTZPPUTET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 425.92, ALogP 4.47, HBA 5, HBD 2, PSA 71.42, QED 0.59
Compound (SMILES): CC1=C(c2nc3cc(C(F)(F)F)ccc3n2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: LPCVZVMPDVFMLI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 478.31, ALogP 6.54, HBA 5, HBD 1, PSA 47.67, QED 0.36
Compound (SMILES): CC1=C(c2nc3cc(S(C)(=O)=O)ccc3n2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: GAYJRWLMPIATQS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.4, ALogP 4.93, HBA 7, HBD 1, PSA 81.81, QED 0.44
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1
InChIKey: RNYHWTXZYQHTBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 534.84, ALogP 4.86, HBA 6, HBD 2, PSA 80.65, QED 0.45
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCCN1CCOCC1
InChIKey: WJHYIBGGDIQNSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.97, ALogP 4.49, HBA 6, HBD 2, PSA 80.65, QED 0.48
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCSCC1
InChIKey: UTSIHDOKWQWVHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 472.01, ALogP 4.81, HBA 6, HBD 2, PSA 71.42, QED 0.52
Compound (SMILES): COC1CN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)C1
InChIKey: JXBAGKZWSSVOBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 455.95, ALogP 4.09, HBA 6, HBD 2, PSA 80.65, QED 0.53
Compound (SMILES): CC1CCCCN1CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
InChIKey: TXKGZBMLEOIXBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 468, ALogP 5.64, HBA 5, HBD 2, PSA 71.42, QED 0.47
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1
InChIKey: FIMLYZCZFCWHQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 451.55, ALogP 5.04, HBA 5, HBD 2, PSA 71.42, QED 0.53
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2cc(F)cc(F)c2)ccc1OCCN1CCCCC1
InChIKey: PMBOIKIKZXCKLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 455.51, ALogP 4.87, HBA 5, HBD 2, PSA 71.42, QED 0.53
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
InChIKey: UZSODKZTGLVMOD-KDURUIRLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 482.03, ALogP 6.03, HBA 5, HBD 2, PSA 71.42, QED 0.43
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(CCCCn2c(=O)c(-c3ccccc3Cl)c3n(c2=O)CCCC3)CC1
InChIKey: WVKAZOCKRNYFGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 393.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 545.13, ALogP 6.12, HBA 5, HBD 1, PSA 63.03, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)cc1
InChIKey: CLTKQFKWKQEFET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 433.56, ALogP 4.9, HBA 5, HBD 2, PSA 71.42, QED 0.56
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1ccnn1C
InChIKey: XKFJDCNCTNNSOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 425.51, ALogP 4.59, HBA 5, HBD 2, PSA 71.42, QED 0.53
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCCC1
InChIKey: BSQFNDXZHSFKMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 520.38, ALogP 5.25, HBA 5, HBD 2, PSA 71.42, QED 0.45
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCOCC1
InChIKey: IVUAZUZYKYHRJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 491.93, ALogP 4.37, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2cc(F)cc(F)c2)ccc1OCCN1CCOCC1
InChIKey: GRPRWWMTSFYUBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 491.93, ALogP 4.37, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): CC1=C(c2nc3cc(S(=O)(=O)Nc4ccccc4)ccc3n2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: IWCDCVCMOAUMEW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 565.49, ALogP 6.32, HBA 7, HBD 2, PSA 93.84, QED 0.26
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccccc2)ccc1OCCN1CCCCC1
InChIKey: RAHFMWIVAWRIBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 419.53, ALogP 4.6, HBA 5, HBD 2, PSA 71.42, QED 0.59
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCCC1
InChIKey: XCZLLQDTFNFIDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 475.93, ALogP 5.14, HBA 5, HBD 2, PSA 71.42, QED 0.5
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(CCCCn2c(=O)c(-c3ccc(F)cc3)c3n(c2=O)CCCC3)CC1
InChIKey: GLFGCJCRFFGZER-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 116.1 nM (pChEMBL 6.929999828338623)
Descriptors: MW 528.67, ALogP 5.6, HBA 5, HBD 1, PSA 63.03, QED 0.32
Compound (SMILES): CC1=C(c2nc3ccc(F)cc3n2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: DOWMXECLUTUSBD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 428.3, ALogP 5.66, HBA 5, HBD 1, PSA 47.67, QED 0.45
Compound (SMILES): Cc1cn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: URGJWIFLBWJRMF-JGVFFNPUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat recombinant DNA polymerase beta expressed in Escherichia coli JMpbeta5 cells assessed as incorporation of [3H]dTTP into poly(dA)/oligo(dT)18 DNA-template primer after 60 mins
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 466.17, ALogP -0.13, HBA 10, HBD 5, PSA 223.91, QED 0.32
Compound (SMILES): CN(C(=O)c1ccccc1)c1nc(-c2ccncc2)cs1
InChIKey: AHHXPJLZHPSYLT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 295.37, ALogP 3.48, HBA 4, HBD 0, PSA 46.09, QED 0.74
Compound (SMILES): CN(C(=O)c1cccc(F)c1)c1nc(-c2ccncc2)cs1
InChIKey: OWXDRYKHBJULMN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.36, ALogP 3.62, HBA 4, HBD 0, PSA 46.09, QED 0.74
Compound (SMILES): CN(C(=O)c1ccccc1F)c1nc(-c2ccncc2)cs1
InChIKey: PRMUAHRQMWIUTN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 313.36, ALogP 3.62, HBA 4, HBD 0, PSA 46.09, QED 0.74
Compound (SMILES): CCN(C(=O)c1ccc(F)cc1)c1nc(-c2ccccn2)cs1
InChIKey: GMMCGAUGVKQWNP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 327.38, ALogP 4.01, HBA 4, HBD 0, PSA 46.09, QED 0.73
Compound (SMILES): CCCN(C(=O)c1ccc(F)cc1)c1nc(-c2ccccn2)cs1
InChIKey: QKLYTDIWHVRIFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 341.41, ALogP 4.4, HBA 4, HBD 0, PSA 46.09, QED 0.69
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[C@H]1C1=NOC(c2ccc(Cl)cc2)C1
InChIKey: GORXQQIWJHDIEN-AQFHOAJTSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK cells by FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 466.89, ALogP 5.79, HBA 4, HBD 1, PSA 59.92, QED 0.59
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[C@H]1C1=NOC(c2cccc(Cl)c2)C1
InChIKey: CUJKNLBDGUROLB-AQFHOAJTSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK cells by FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 466.89, ALogP 5.79, HBA 4, HBD 1, PSA 59.92, QED 0.59
Compound (SMILES): CC1(c2ccccc2)CC([C@@H]2CCC[C@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)=NO1
InChIKey: WSSCBXUCVDQSDB-VJOPYQGCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK cells by FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 446.47, ALogP 5.31, HBA 4, HBD 1, PSA 59.92, QED 0.65
Compound (SMILES): C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)c1ccccc1
InChIKey: PKBFDEZMNYBAAD-AWEZNQCLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 315.38, ALogP 3.99, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): Cc1cc2ncn(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c2cc1C
InChIKey: VJVGXGCGGBEWGL-INIZCTEOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 2073 nM (pChEMBL 5.679999828338623)
Descriptors: MW 343.43, ALogP 4.61, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): COC(=O)c1ccc(C2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)cc1
InChIKey: IQZRAYIHGHWJCX-JLMWTWJWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK cells by FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 490.48, ALogP 4.92, HBA 6, HBD 1, PSA 86.22, QED 0.56
Compound (SMILES): C[C@H](Nc1nccc(-n2cnc3cc(-c4ccncc4)ccc32)n1)c1ccccc1
InChIKey: GHSAZLMEOKZIIN-KRWDZBQOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.47, ALogP 5.05, HBA 6, HBD 1, PSA 68.52, QED 0.45
Compound (SMILES): C[C@H](Nc1nccc(-n2cnc3cc(-c4ccncc4)ccc32)n1)[C@@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1C
InChIKey: JPBMZZADZDNNLM-FWUCURJTSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 583.7, ALogP 5.68, HBA 8, HBD 2, PSA 104.1, QED 0.26
Compound (SMILES): C[C@H](Nc1nccc(-n2cnc3cc(N)ccc32)n1)c1ccccc1
InChIKey: LKKRIEJQVMVWOH-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 330.4, ALogP 3.57, HBA 6, HBD 2, PSA 81.65, QED 0.56
Compound (SMILES): C[C@H](Nc1nccc(-n2cnc3ccc(N)cc32)n1)c1ccccc1
InChIKey: ZANBBHPHIFRQCN-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 330.4, ALogP 3.57, HBA 6, HBD 2, PSA 81.65, QED 0.56
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)c1nc(-c2ccccc2)cs1
InChIKey: YZLPHDZTJYNVMR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 4.23, HBA 3, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)c1nc(-c2cccnc2)cs1
InChIKey: YVOZFLJTVFUSAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 313.36, ALogP 3.62, HBA 4, HBD 0, PSA 46.09, QED 0.74
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)c1nc(-c2ccccn2)cs1
InChIKey: HMEPCQJITOKZCB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 313.36, ALogP 3.62, HBA 4, HBD 0, PSA 46.09, QED 0.74
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)Nn1ccc(C)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: XQOUFZUYEFZUSH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 497.58, ALogP 1.55, HBA 7, HBD 4, PSA 156.37, QED 0.26
Compound (SMILES): CC1=C(CC(=O)NCc2ccc(C(=N)N)cc2)C(=O)N(NS(=O)(=O)Cc2ccccc2)CC1
InChIKey: YCEXFGYNUUVBIA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 469.57, ALogP 1.56, HBA 5, HBD 4, PSA 145.45, QED 0.33
Compound (SMILES): CC(C)N(C(=O)c1ccc(F)cc1)c1nc(-c2ccccn2)cs1
InChIKey: MZMCZACACVQCBM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.41, ALogP 4.4, HBA 4, HBD 0, PSA 46.09, QED 0.71
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(F)cc1
InChIKey: SSUOKTCXFYPRMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 299.33, ALogP 3.6, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(C(=O)Nc2cccc3ccccc23)CCN1C
InChIKey: ILJKDVPFNDEJBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 506.61, ALogP 4.62, HBA 7, HBD 2, PSA 91.21, QED 0.36
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)c1nc(-c2cc(N)ncn2)cs1
InChIKey: YWZHEOSSJGFKBA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 329.36, ALogP 2.6, HBA 6, HBD 1, PSA 85, QED 0.8
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)c1ccccc1
InChIKey: PKBFDEZMNYBAAD-CQSZACIVSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 315.38, ALogP 3.99, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)NC2CCCCC2)C1
InChIKey: FVOQLVBIUBXWJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 447.59, ALogP 4.37, HBA 6, HBD 2, PSA 87.97, QED 0.61
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(C(=O)Nc2cccc3ccccc23)CCN1Cc1ccccc1
InChIKey: UPMQYWQRMYEQLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 582.71, ALogP 6.19, HBA 7, HBD 2, PSA 91.21, QED 0.23
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(C(=O)Nc2cccc3ccccc23)CCN1S(C)(=O)=O
InChIKey: ITIFKIGVNCFMJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 570.68, ALogP 3.95, HBA 8, HBD 2, PSA 125.35, QED 0.32
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(C(=O)Nc2cccc3ccccc23)CCN1S(=O)(=O)c1ccccc1
InChIKey: BTZSHTKXTWWUKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 632.75, ALogP 5.38, HBA 8, HBD 2, PSA 125.35, QED 0.24
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(C(=O)Nc2cccc3ccccc23)CCN1C(=O)OCc1ccccc1
InChIKey: GLMGQTWNDCMBGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 626.72, ALogP 6.32, HBA 8, HBD 2, PSA 117.51, QED 0.21
Compound (SMILES): C[C@H](Nc1nccc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)n1)c1ccccc1
InChIKey: KJHDQWGKJLENOT-HNNXBMFYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 408.47, ALogP 4.03, HBA 8, HBD 2, PSA 107.43, QED 0.45
Compound (SMILES): CN(C(=O)c1ccc(Br)cc1)c1nc(-c2ccncc2)cs1
InChIKey: OAJWKACTGAROAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 374.26, ALogP 4.24, HBA 4, HBD 0, PSA 46.09, QED 0.69
Compound (SMILES): CN(C(=O)c1ccc(Cl)cc1)c1nc(-c2ccncc2)cs1
InChIKey: QOIYGLHUBGCRFN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 329.81, ALogP 4.14, HBA 4, HBD 0, PSA 46.09, QED 0.73
Compound (SMILES): CC1=C(CC(=O)NCc2ccc(C(=N)N)cc2)C(=O)N(NS(=O)(=O)c2ccccc2)CC1
InChIKey: FGWKQXKLQLQZBN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 455.54, ALogP 1.42, HBA 5, HBD 4, PSA 145.45, QED 0.35
Compound (SMILES): COc1cccc(S(=O)(=O)NN2CCC(C)=C(CC(=O)NCc3ccc(C(=N)N)cc3)C2=O)c1
InChIKey: GLLWYOZKMXWFJX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.57, ALogP 1.43, HBA 6, HBD 4, PSA 154.68, QED 0.31
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NN1CCC(C)=C(CC(=O)NCc2ccc(C(=N)N)cc2)C1=O
InChIKey: PFZUZXQKZIJFGZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 499.59, ALogP 1.74, HBA 6, HBD 4, PSA 154.68, QED 0.3
Compound (SMILES): c1ccc(CNc2nccc(-n3cnc4ccccc43)n2)cc1
InChIKey: GUMQXXQFCRHROG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 301.35, ALogP 3.43, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)c1cccc([N+](=O)[O-])c1
InChIKey: ASSRDMLQZFOGMT-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 360.38, ALogP 3.9, HBA 7, HBD 1, PSA 98.77, QED 0.43
Compound (SMILES): C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)C1CCCCC1
InChIKey: HMKYVJUJLLYBFR-AWEZNQCLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 321.43, ALogP 4.2, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)Nc2ccccc2)C1
InChIKey: QPKLPSPOUSTGLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.54, ALogP 4.56, HBA 6, HBD 2, PSA 87.97, QED 0.47
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1CCC(CNc2nccc(-n3cnc4ccccc43)n2)C1
InChIKey: LGMQADQEYUGYFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.55, ALogP 4.93, HBA 6, HBD 2, PSA 87.97, QED 0.39
Compound (SMILES): CCN1CCN(c2ccc3c(c2)ncn3-c2ccnc(N[C@@H](C)c3ccccc3)n2)C1=O
InChIKey: ZCLNMZHSYXGHAD-KRWDZBQOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 427.51, ALogP 4.25, HBA 6, HBD 1, PSA 79.18, QED 0.5
Compound (SMILES): CCN1CCN(c2ccc3c(c2)ncn3-c2ccnc(N[C@@H](C)[C@@H]3CN(C(=O)Nc4cccc5ccccc45)CCN3C)n2)C1=O
InChIKey: WAKMBOPGTZEJIO-JHOBJCJYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 618.75, ALogP 4.88, HBA 8, HBD 2, PSA 114.76, QED 0.27
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)c1nc(-c2ccncc2)cs1
InChIKey: AFGGLHHFLRPCNP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 313.36, ALogP 3.62, HBA 4, HBD 0, PSA 46.09, QED 0.74
Compound (SMILES): CCNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: VIMZQOMKOLTMJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 357.41, ALogP 3.45, HBA 6, HBD 1, PSA 71.01, QED 0.76
Compound (SMILES): CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: WIVGIKIKQHUFOD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 371.44, ALogP 3.84, HBA 6, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[C@H]1C1=NC(c2ccc(Cl)cc2)CO1
InChIKey: GZCVQDYBQOJSTJ-LEAGNCFPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK cells by FRET assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 466.89, ALogP 5.44, HBA 4, HBD 1, PSA 59.92, QED 0.62