lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1
InChIKey: AARWRAFDYZSYPD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 501.46, ALogP 4.27, HBA 6, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OC/C=C(\C)CCC=C(C)C
InChIKey: WAHYZVVZFNUXSC-TWGDSDBMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using TMPD as substrate preincubated for 15 mins
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 330.42, ALogP 4.86, HBA 3, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): CCCc1c(C(=O)NCCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1Br
InChIKey: FLQHAMHLQRATPW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 583.58, ALogP 4.77, HBA 7, HBD 1, PSA 75.52, QED 0.29
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)OCCCN3CCCC3)CC2)c2ccccc12
InChIKey: BRFSLLFZOHATFX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 578.74, ALogP 4.77, HBA 6, HBD 2, PSA 108.05, QED 0.35
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)OCCCN3CC(C)OC(C)C3)CC2)c2ccccc12
InChIKey: RCSMPRZXADOTLA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 622.79, ALogP 4.78, HBA 7, HBD 2, PSA 117.28, QED 0.33
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)OCCCN3CCc4ccccc4C3)CC2)c2ccccc12
InChIKey: NBPJPRSOJNEFIA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 640.81, ALogP 5.73, HBA 6, HBD 2, PSA 108.05, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1
InChIKey: IITURQZUYHBHDS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 462.6, ALogP 2.98, HBA 7, HBD 1, PSA 75.52, QED 0.47
Compound (SMILES): Cc1c(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1
InChIKey: FYHDUYJHKIWKCX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 515.49, ALogP 4.66, HBA 6, HBD 1, PSA 66.29, QED 0.4
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)CC(C)(C)C)c3ccccc23)CC1
InChIKey: UYKCFWHTXFILEK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 612.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.64, ALogP 4.28, HBA 4, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)C(CC)c3ccccc3)c3ccccc23)CC1
InChIKey: QAELIZCZGHKYIN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 7.65 nM (pChEMBL 8.119999885559082)
Descriptors: MW 521.68, ALogP 5.04, HBA 4, HBD 2, PSA 95.58, QED 0.41
Compound (SMILES): CN1c2cc(CN3CCCCC3)ccc2[C@@H](NC(=O)C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2)CS1(=O)=O
InChIKey: QYMPXSTWRPJPKL-ZWXJPIIXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 646.84, ALogP 4.87, HBA 6, HBD 2, PSA 115.89, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIKey: SVNKEDMVAQBLLN-SVBPBHIXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 641.76, ALogP 4.94, HBA 9, HBD 3, PSA 158.36, QED 0.14
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(N)=O)CC2)c2ccccc12
InChIKey: UCZAFPIJTHEDCJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 466.56, ALogP 3.22, HBA 4, HBD 3, PSA 121.6, QED 0.53
Compound (SMILES): CNC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1
InChIKey: SYWOHCXHUUSVLW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 480.59, ALogP 3.48, HBA 4, HBD 3, PSA 107.61, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1
InChIKey: CYIRPXRIGGCJMZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.63, ALogP 3.37, HBA 7, HBD 1, PSA 75.52, QED 0.43
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4s3)c3ccccc23)CC1
InChIKey: UHFNHULJUGPBJO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 535.69, ALogP 5.38, HBA 5, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): CCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1
InChIKey: NDVJSFPFTHADQY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 479.6, ALogP 4.08, HBA 4, HBD 2, PSA 95.58, QED 0.56
Compound (SMILES): CC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1
InChIKey: NRPIUJMCMZZSCD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 465.58, ALogP 3.69, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CCCNC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1
InChIKey: GWEPMKCQULHTKT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 508.64, ALogP 4.26, HBA 4, HBD 3, PSA 107.61, QED 0.44
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)NC(C)C)CC2)c2ccccc12
InChIKey: BCPVJZZVPJKYEL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 508.64, ALogP 4.26, HBA 4, HBD 3, PSA 107.61, QED 0.46
Compound (SMILES): CCCc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1
InChIKey: HEKOGNYDDZRAAJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 529.52, ALogP 4.92, HBA 6, HBD 1, PSA 66.29, QED 0.36
Compound (SMILES): CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1
InChIKey: UTJCXDMLSWYEJA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.65, ALogP 3.62, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)C3CC3)CC2)c2ccccc12
InChIKey: IXUDWCMFQZXPGK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 491.61, ALogP 4.08, HBA 4, HBD 2, PSA 95.58, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)C3CCCC3)CC2)c2ccccc12
InChIKey: HZDJKINTDOPCKB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 519.67, ALogP 4.86, HBA 4, HBD 2, PSA 95.58, QED 0.49
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)c2ccccc12
InChIKey: KHXFJRHIHZXAEQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 542.66, ALogP 5.38, HBA 4, HBD 3, PSA 107.61, QED 0.3
Compound (SMILES): COc1ccc(Cn2nnc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2C)cc1
InChIKey: FYWWZJPZGSOQHH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 492.62, ALogP 2.98, HBA 8, HBD 1, PSA 84.75, QED 0.41
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)CO)CC2)c2ccccc12
InChIKey: DOACUNOCKVLWFV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 481.57, ALogP 2.66, HBA 5, HBD 3, PSA 115.81, QED 0.5
Compound (SMILES): COCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1
InChIKey: JTGCWCQODLRAMB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 495.6, ALogP 3.32, HBA 5, HBD 2, PSA 104.81, QED 0.52
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)N(C)C)CC2)c2ccccc12
InChIKey: FUHOZCXIEPHKEL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 494.62, ALogP 3.82, HBA 4, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)N3CCC3)CC2)c2ccccc12
InChIKey: BSLPBMWANSWIEK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 506.63, ALogP 3.97, HBA 4, HBD 2, PSA 98.82, QED 0.55
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3cc(C(C)(C)C)nn3C)c3ccccc23)CC1
InChIKey: PIKFRYPVXAWEDT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 539.7, ALogP 4.19, HBA 6, HBD 2, PSA 113.4, QED 0.47
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)CN)CC2)c2ccccc12
InChIKey: UJTIDXNZRJUKLM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 480.59, ALogP 2.63, HBA 5, HBD 3, PSA 121.6, QED 0.5
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)CCN)CC2)c2ccccc12
InChIKey: IMVIBXUOEUWVME-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 494.62, ALogP 3.02, HBA 5, HBD 3, PSA 121.6, QED 0.47
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)N3CCCC3)CC2)c2ccccc12
InChIKey: XVLLKCMFVWAZFA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 520.66, ALogP 4.36, HBA 4, HBD 2, PSA 98.82, QED 0.52
Compound (SMILES): COc1ccc(Cn2nnc(C(=O)NCCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2C)cc1
InChIKey: MWLMSEXRHBMQDW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 545.52, ALogP 4.67, HBA 7, HBD 1, PSA 75.52, QED 0.35
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)CCCN)CC2)c2ccccc12
InChIKey: BIHPECKMBHQEHU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 508.64, ALogP 3.41, HBA 5, HBD 3, PSA 121.6, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)CCCCN)CC2)c2ccccc12
InChIKey: SAAGNUZHTSXRHL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 522.67, ALogP 3.8, HBA 5, HBD 3, PSA 121.6, QED 0.37
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)c3ccccc23)CC1
InChIKey: IWDRXZJZYMGZJF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.59, ALogP 4.3, HBA 4, HBD 2, PSA 95.58, QED 0.51
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)c3ccccc23)CC1
InChIKey: YDOYYIGKVCDFOT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 585.73, ALogP 5.74, HBA 5, HBD 2, PSA 104.81, QED 0.25
Compound (SMILES): COc1ccc(Cn2nnc(C(=O)NCCCCCN3CCN(c4ccccc4OC)CC3)c2C)cc1
InChIKey: NLDBOKLMUAUKIM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 506.65, ALogP 3.37, HBA 8, HBD 1, PSA 84.75, QED 0.38
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)C3CC3)c3ccccc23)CC1
InChIKey: RDDQQXWHCVOCBG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 367.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 443.57, ALogP 3.26, HBA 4, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)C3CNC3)CC2)c2ccccc12
InChIKey: LQLWJFXSTXSXHY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 506.63, ALogP 2.89, HBA 5, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: LLEHETDEZNVDGI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 497.59, ALogP 4.3, HBA 4, HBD 2, PSA 95.58, QED 0.51
Compound (SMILES): CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccc(OC)cc1
InChIKey: VNQMWRQYPRIJGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 520.68, ALogP 3.63, HBA 8, HBD 1, PSA 84.75, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3Br)c2C)CC1
InChIKey: YFSQZKVPESKTJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 541.49, ALogP 3.74, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): CCOC(=O)[C@H]1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC(=O)N1Cc1ccc(C(=N)N(C)C)cc1
InChIKey: HKENEGKJJJBUHP-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 546.05, ALogP 2.67, HBA 6, HBD 2, PSA 126.87, QED 0.27
Compound (SMILES): C1=C(c2cccc(CNCCOc3cccc4c3OCO4)c2)CCC1
InChIKey: SHOKZDRFBVVMHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 337.42, ALogP 4.15, HBA 4, HBD 1, PSA 39.72, QED 0.77
Compound (SMILES): CC1(C)Oc2cccc(OCCNCc3cccc(C4=CCCC4)c3)c2O1
InChIKey: AYCDTYHHWKFGCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 365.47, ALogP 4.93, HBA 4, HBD 1, PSA 39.72, QED 0.71
Compound (SMILES): CCN(CC)CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1
InChIKey: XFRHBBPDPCGXOJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 566.5 nM (pChEMBL 6.25)
Descriptors: MW 564.75, ALogP 4.79, HBA 5, HBD 2, PSA 98.82, QED 0.35
Compound (SMILES): CCOC(=O)C1CCN(C(=N)c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: RCPPIXKCGKNPKY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 568.46, ALogP 5.49, HBA 6, HBD 3, PSA 124.48, QED 0.2
Compound (SMILES): CC1(C)Cc2cccc(OCCNCc3cccc(C4=CCCC4)c3)c2O1
InChIKey: RAIDOKRWKAIHOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 363.5, ALogP 5.14, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): C1=C(c2cccc(CNCCOc3cccc4c3OC3(CC3)C4)c2)CCC1
InChIKey: VTZTXBSFXXIRQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 361.49, ALogP 4.89, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2cccc3c(NC(=O)c4ccccc4)cccc23)CC1
InChIKey: JFSHHWXYMOFROK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 481.57, ALogP 3.99, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3cccc(NC(=O)c4ccccc4)c3c2)CC1
InChIKey: RVSORAYPURWCNM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 2033 nM (pChEMBL 5.690000057220459)
Descriptors: MW 481.57, ALogP 3.99, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC(C(=O)O)CC1
InChIKey: XVKPNRRLYPSIOE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 540.41, ALogP 5.01, HBA 5, HBD 4, PSA 135.48, QED 0.26
Compound (SMILES): CN(C)C(=N)c1ccc(CN2C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@@H]2C(=O)O)cc1
InChIKey: PJBWISWKLGKRHX-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518, ALogP 2.19, HBA 5, HBD 3, PSA 137.87, QED 0.34
Compound (SMILES): CCC1(C)Cc2cccc(OCCNCc3cccc(C4=CCCC4)c3)c2O1
InChIKey: VBGGWGMORHRQSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 377.53, ALogP 5.53, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): CC1(C)COc2c(OCCNCc3cccc(C4=CCCC4)c3)cccc21
InChIKey: MXPWGHGCCKQDEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 363.5, ALogP 5.09, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3cc(NC(=O)c4ccccc4C)ccc3c2)CC1
InChIKey: LGFZGHXHUBICGF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 495.6, ALogP 4.3, HBA 5, HBD 2, PSA 104.81, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cccc([18F])n3)cc2)CC1
InChIKey: VUBGTPVVYQBGQN-GLOFJIOZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from porcine dopamine D1 in porcine striatal membrane
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 462.57, ALogP 4.23, HBA 5, HBD 1, PSA 57.7, QED 0.38
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(C(=N)N2CCC(C(=O)O)CC2)cc1F
InChIKey: SUDAFZSFZARQGP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 588.42, ALogP 5.16, HBA 6, HBD 4, PSA 144.71, QED 0.22
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: FWSGJSPLQMXYQA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 456.33, ALogP 4.78, HBA 4, HBD 3, PSA 98.18, QED 0.38
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N3CCCC3)cc2)n(-c2cc3ccccc3cc2C#N)n1
InChIKey: OMQZKXISGKXPTB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 448.53, ALogP 4.88, HBA 5, HBD 2, PSA 97.8, QED 0.34
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N3CCCC3)cc2)n(-c2cc3ccccc3cc2C(=O)O)n1
InChIKey: KJNJRVVKTVSYKD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.53, ALogP 4.71, HBA 5, HBD 3, PSA 111.31, QED 0.29
Compound (SMILES): CC1(C)Cc2cccc(OCCNCc3cncc(C4=CCCC4)c3)c2O1
InChIKey: XJUROKFTAHXDMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 364.49, ALogP 4.53, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): C1=C(c2cncc(CNCCOc3cccc4c3OC3(CC3)C4)c2)CCC1
InChIKey: GKKAASDLBDVVHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 362.47, ALogP 4.29, HBA 4, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc([18F])nc3)cc2)CC1
InChIKey: XWRCSVSWZWMHPY-GLOFJIOZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from porcine dopamine D1 in porcine striatal membrane
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 462.57, ALogP 4.23, HBA 5, HBD 1, PSA 57.7, QED 0.38
Compound (SMILES): O=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)NCc1ccc(CN2CCCCC2)cc1
InChIKey: LQXRODXTSWTMOG-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells assessed as effect on DAK-mediated calcium mobilization
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 541.72, ALogP 5.55, HBA 4, HBD 2, PSA 78.51, QED 0.28
Compound (SMILES): CN(CC(=O)O)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: WNNYSMQZUJIVFQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.34, ALogP 4.23, HBA 5, HBD 4, PSA 135.48, QED 0.28
Compound (SMILES): CN(CCCC(=O)O)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: OOSPJTCEPLZEPX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 528.4, ALogP 5.01, HBA 5, HBD 4, PSA 135.48, QED 0.23
Compound (SMILES): C/C(=C(\F)C(=O)N(CC(=O)O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: QGKWVCDNPWQVBH-HZHRSRAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 510.55, ALogP 3.1, HBA 5, HBD 4, PSA 167.64, QED 0.21
Compound (SMILES): CCCCCCCCCCCC1N[C@H](C(=O)O)CS1
InChIKey: FNBSOIBCKUUVJJ-LSLKUGRBSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 287.47, ALogP 4.02, HBA 3, HBD 2, PSA 49.33, QED 0.56
Compound (SMILES): CCCCCCCCCCC1N[C@H](C(=O)O)CS1
InChIKey: LUMXFYRGPARGCA-UEWDXFNNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 = 15670 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.44, ALogP 3.63, HBA 3, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): O=C(C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)NCc1ccc(CN2CCCCC2)cc1
InChIKey: LQXRODXTSWTMOG-HKBQPEDESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells assessed as effect on DAK-mediated calcium mobilization
Measurement: IC50 <= 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 541.72, ALogP 5.55, HBA 4, HBD 2, PSA 78.51, QED 0.28
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(N2CCCCC2)c1
InChIKey: IOOYDBYUMRWAKN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 539.47, ALogP 5.77, HBA 5, HBD 3, PSA 101.42, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCCCNc1ccc(C(=O)CC(=O)Cc2cc(C(=O)O)ccc2Oc2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIKey: OQMSYSXLVCBYLX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 715.88, ALogP 10.24, HBA 7, HBD 4, PSA 167.3, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)CC(=O)Cc2cc(C(=O)O)ccc2Oc2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIKey: NATWTYZSTKXHOK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 743.89, ALogP 10.16, HBA 7, HBD 4, PSA 184.37, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCCOc1ccc(/C(=N/NS(=O)(=O)c2cc(C(=O)O)cc(C(=O)O)c2)c2ccccc2)cc1OC
InChIKey: AWIXKKSJEDGSMS-WQBMDMGNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 694.89, ALogP 8.68, HBA 7, HBD 3, PSA 151.59, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCCOc1ccc(/C(=N\NS(=O)(=O)c2cc(C(=O)O)cc(C(=O)O)c2)c2ccccc2)cc1OC
InChIKey: AWIXKKSJEDGSMS-HYLXNHFUSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 694.89, ALogP 8.68, HBA 7, HBD 3, PSA 151.59, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCCOc1ccc(/C(=N/NS(=O)(=O)c2cc(C(=O)O)cc(C(=O)O)c2)c2ccccc2)cc1
InChIKey: CIYSHCQALNQVBY-OBEQGSJMSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 664.87, ALogP 8.67, HBA 6, HBD 3, PSA 142.36, QED 0.05
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)NCc1ccc(CN2CCCCC2)cc1
InChIKey: LQXRODXTSWTMOG-WJOKGBTCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells assessed as effect on DAK-mediated calcium mobilization
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 541.72, ALogP 5.55, HBA 4, HBD 2, PSA 78.51, QED 0.28
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(N2CCCCC2C(=O)O)c1
InChIKey: WQIJMZYASPFYIG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 583.48, ALogP 5.22, HBA 6, HBD 4, PSA 138.72, QED 0.22
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN3CCCCC3)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: IZESNAMYASFBLR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 536.63, ALogP 7.52, HBA 4, HBD 1, PSA 50.16, QED 0.24
Compound (SMILES): COc1ccc(C2N[C@H](C(=O)O)CS2)cc1COc1c(C)cc(Cl)cc1C(C)C
InChIKey: YNLQBLLKNVJCCJ-YMXDCFFPSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.97, ALogP 5.15, HBA 5, HBD 2, PSA 67.79, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)cc1C(=O)O
InChIKey: XMOQPZLLKNFFIR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 442.62, ALogP 6.49, HBA 4, HBD 2, PSA 100.9, QED 0.2
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)NCCc1ccc(CN2CCCCC2)cc1
InChIKey: NRNMREPCSKVNAK-JGCGQSQUSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells assessed as effect on DAK-mediated calcium mobilization
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 555.74, ALogP 5.59, HBA 4, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(N2CCCC(C(=O)O)C2)c1
InChIKey: GVUIUNCTDBIPIN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 583.48, ALogP 5.08, HBA 6, HBD 4, PSA 138.72, QED 0.22
Compound (SMILES): CCCCCCCCOc1ccc(/C(=N/NS(=O)(=O)c2cc(C(=O)O)cc(C(=O)O)c2)c2ccccc2)cc1OC
InChIKey: IYXFVJWYBVLEHK-CCFHIKDMSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 = 11390 nM (pChEMBL 4.940000057220459)
Descriptors: MW 582.68, ALogP 5.56, HBA 7, HBD 3, PSA 151.59, QED 0.11
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Sc3ccccc3)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: JMIYRUQSJMDHMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 530.05, ALogP 6.28, HBA 5, HBD 3, PSA 98.18, QED 0.19
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(N2CCC(C(=O)O)CC2)c1
InChIKey: LPKPNLOCZDCPDE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 583.48, ALogP 5.08, HBA 6, HBD 4, PSA 138.72, QED 0.22
Compound (SMILES): CCCCCCCCOc1ccc(/C(=N\NS(=O)(=O)c2cc(C(=O)O)cc(C(=O)O)c2)c2ccccc2)cc1OC
InChIKey: IYXFVJWYBVLEHK-PNOGMODKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 = 13230 nM (pChEMBL 4.880000114440918)
Descriptors: MW 582.68, ALogP 5.56, HBA 7, HBD 3, PSA 151.59, QED 0.11
Compound (SMILES): COC(=O)c1ccc(Sc2ccc(NC(=O)c3ccc(C(=N)N(C)C)cc3)c(C(=O)Nc3ccc(Cl)cn3)c2)cc1
InChIKey: FTODRPKUIDSQRH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 588.09, ALogP 6.06, HBA 7, HBD 3, PSA 124.48, QED 0.13
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(N(C)CCCC(=O)O)c1
InChIKey: PKJWAYXUSCHOOG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki > 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 571.47, ALogP 5.08, HBA 6, HBD 4, PSA 138.72, QED 0.2
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1
InChIKey: IUVSEUFHPNITEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 405.47, ALogP 3.98, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1
InChIKey: HKFMQJUJWSFOLY-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 348.42, ALogP 4.37, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Sc3ccc(C(=O)O)cc3)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: CUSCSOGEMCLGCL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 574.06, ALogP 5.98, HBA 6, HBD 4, PSA 135.48, QED 0.15
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2N2CCCCC2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: BJKBLXBZYXGWIS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 535.05, ALogP 5.13, HBA 6, HBD 3, PSA 110.65, QED 0.29
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)c2o1
InChIKey: CYGODHVAJQTCBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 385.47, ALogP 4.11, HBA 4, HBD 1, PSA 52.48, QED 0.57
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(-c2ccccc2)c1
InChIKey: UBZWXZBTCLQFRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 361.49, ALogP 5.31, HBA 3, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): C#Cc1c(N)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)nc1OCC
InChIKey: CEFDHULRYUTNDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 373.43, ALogP 1.38, HBA 6, HBD 2, PSA 111.38, QED 0.74
Compound (SMILES): CCCCC#Cc1c(N)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)nc1OCC
InChIKey: ZYFFJSSVAHFYNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.54, ALogP 2.94, HBA 6, HBD 2, PSA 111.38, QED 0.49
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(NC(=O)c3ccc(C(=N)N(C)C)cc3)c(C(=O)Nc3ccc(Cl)cn3)c2)cc1
InChIKey: YUEGLCQPVJBWJR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 572.02, ALogP 5.71, HBA 7, HBD 3, PSA 133.71, QED 0.14
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2N2CCC(C(=O)O)CC2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: MQODEWFSJAOPMR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 579.06, ALogP 4.44, HBA 7, HBD 4, PSA 147.95, QED 0.23
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(-c2cccs2)c1
InChIKey: ZFRCVULPGRUJCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 367.51, ALogP 5.37, HBA 4, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(-c2ccsc2)c1
InChIKey: DRSYLBZPVRFSTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 367.51, ALogP 5.37, HBA 4, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#Cc1ccsc1
InChIKey: WKBOMZWJDGUHFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 455.56, ALogP 2.86, HBA 7, HBD 2, PSA 111.38, QED 0.55
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#CCO
InChIKey: QLFFOGIKSLXCOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.46, ALogP 0.74, HBA 7, HBD 3, PSA 131.61, QED 0.61
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Oc3ccc(C(=O)O)cc3)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: YQCCGONOJRNVPI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 557.99, ALogP 5.62, HBA 6, HBD 4, PSA 144.71, QED 0.16
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(-c2ccco2)c1
InChIKey: XBTWMNHXNQEYOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 351.45, ALogP 4.9, HBA 4, HBD 1, PSA 43.63, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2=CCCCCC2)c1
InChIKey: PSXLMQIRHAQLSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 379.54, ALogP 5.99, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#CCCO
InChIKey: VTVBUOLFUVNKPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 417.49, ALogP 1.13, HBA 7, HBD 3, PSA 131.61, QED 0.58
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#C/C=C/CO
InChIKey: ROLAPGPFOGKXNL-GQCTYLIASA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 429.5, ALogP 1.3, HBA 7, HBD 3, PSA 131.61, QED 0.57
Compound (SMILES): COC(=O)CCc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: QYUZDDGWOYPEHN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 507.98, ALogP 4.23, HBA 6, HBD 3, PSA 124.48, QED 0.24
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(CCC(=O)O)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: NGXYWYMNSVGKEN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.95, ALogP 4.14, HBA 5, HBD 4, PSA 135.48, QED 0.27