lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(O)c2)CC1
InChIKey: LIABWJWBDLOQQY-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 541.67, ALogP 2.71, HBA 6, HBD 1, PSA 107.46, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cnc(N)c(C(=O)NC3CCNCC3)n2)c1
InChIKey: MUYSRCLSIJBUSX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.47, ALogP 0.58, HBA 7, HBD 4, PSA 139.1, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cnc(N)c(C(=O)NCC3CCNCC3)n2)c1
InChIKey: UCJDFWBCXROCMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.5, ALogP 0.83, HBA 7, HBD 4, PSA 139.1, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cnc(N)c(C(=O)NCCC3CCNCC3)n2)c1
InChIKey: AFCWCHPCKSRPFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.52, ALogP 1.22, HBA 7, HBD 4, PSA 139.1, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cnc(N)c(C(=O)NCC3CCNC3)n2)c1
InChIKey: DAFQDJRRSBQVLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 390.47, ALogP 0.44, HBA 7, HBD 4, PSA 139.1, QED 0.56
Compound (SMILES): CC1(CNC(=O)c2nc(-c3cccc(NS(C)(=O)=O)c3)cnc2N)CCNCC1
InChIKey: WKJPJYUVMDGFOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 418.52, ALogP 1.22, HBA 7, HBD 4, PSA 139.1, QED 0.55
Compound (SMILES): CC(C)(NC(=O)c1nc(-c2cccc(NS(C)(=O)=O)c2)cnc1N)C1CCNCC1
InChIKey: DYSVGQQEBPIUCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.55, ALogP 1.61, HBA 7, HBD 4, PSA 139.1, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cnc(N)c(C(=O)N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: ZHVOBUGOUSKPHH-MQMHXKEQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 405.48, ALogP 1.13, HBA 7, HBD 4, PSA 147.3, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cnc(N)c(C(=O)N[C@H]3C4CC5CC3C[C@@](O)(C5)C4)n2)c1
InChIKey: HLHAAFOKEXMVAS-FOHOQDLQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 457.56, ALogP 1.77, HBA 7, HBD 4, PSA 147.3, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cnc(N)c(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)n2)c1
InChIKey: HLHAAFOKEXMVAS-PUCGGOQPSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 457.56, ALogP 1.77, HBA 7, HBD 4, PSA 147.3, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cnc(N)c(C(=O)NC3C4CC5CC(C4)CC3C5)n2)c1
InChIKey: ISMSJIQPYLYXKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 441.56, ALogP 2.65, HBA 6, HBD 3, PSA 127.07, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cnc(N)c(C(=O)N3CCC(O)CC3)n2)c1
InChIKey: KEJXYSKAAOKKSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.45, ALogP 0.69, HBA 7, HBD 3, PSA 138.51, QED 0.7
Compound (SMILES): CC(C)(NC(=O)c1nc(-c2cccc(S(N)(=O)=O)c2)cnc1N)C1CCNCC1
InChIKey: HRIKWLPGTROFDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 418.52, ALogP 0.88, HBA 7, HBD 4, PSA 153.09, QED 0.56
Compound (SMILES): COc1cccc(-c2cnc(N)c(C(=O)NC(C)(C)C3CCNCC3)n2)c1
InChIKey: CAUBERYWAYCDCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 369.47, ALogP 2.24, HBA 6, HBD 3, PSA 102.16, QED 0.75
Compound (SMILES): CC(C)(NC(=O)c1nc(-c2cccc(OC(F)(F)F)c2)cnc1N)C1CCNCC1
InChIKey: XFAKIHUDRAQWGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 423.44, ALogP 3.13, HBA 6, HBD 3, PSA 102.16, QED 0.68
Compound (SMILES): CC(C)(NC(=O)c1nc(-c2ccc3c(c2)NC(=O)C3)cnc1N)C1CCNCC1
InChIKey: SGOXZXDWMCLSPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.48, ALogP 1.73, HBA 6, HBD 4, PSA 122.03, QED 0.63
Compound (SMILES): CC(C)(NC(=O)c1nc(-c2ccc3cn[nH]c3c2)cnc1N)C1CCNCC1
InChIKey: VKCCKPUFPNMHLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 379.47, ALogP 2.11, HBA 6, HBD 4, PSA 121.61, QED 0.55
Compound (SMILES): CC(C)(NC(=O)c1nc(-c2cccc3cn[nH]c23)cnc1N)C1CCNCC1
InChIKey: JDQUESPZHKWSCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 379.47, ALogP 2.11, HBA 6, HBD 4, PSA 121.61, QED 0.55
Compound (SMILES): COc1cncc(-c2cccc(-c3cnc(N)c(C(=O)NC(C)(C)C4CCNCC4)n3)c2)c1
InChIKey: SCSNIYDYHDMGDC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 446.56, ALogP 3.3, HBA 7, HBD 3, PSA 115.05, QED 0.53
Compound (SMILES): CC(C)(NC(=O)c1nc(-c2cccc(-c3ccc(N)nc3)c2)cnc1N)C1CCNCC1
InChIKey: PKLIOLRVZJABQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 431.54, ALogP 2.88, HBA 7, HBD 4, PSA 131.84, QED 0.49
Compound (SMILES): Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC(C)(C)C4CCNCC4)n3)c2)cn1
InChIKey: KYDHJYXFVRVALV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 419.53, ALogP 2.63, HBA 7, HBD 3, PSA 110.75, QED 0.59
Compound (SMILES): Nc1ncc(-c2cccc(OC(F)(F)F)c2)nc1C(=O)N[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: KACWONWCFCFZRJ-MUDAVHDRSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.45, ALogP 3.29, HBA 6, HBD 3, PSA 110.36, QED 0.66
Compound (SMILES): Nc1ncc(-c2ccc3cn[nH]c3c2)nc1C(=O)N[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: YBXBVWCDUVCWNB-GJAFZJKDSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.47, ALogP 2.27, HBA 6, HBD 4, PSA 129.81, QED 0.53
Compound (SMILES): Nc1ccc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4C5CC6CC4C[C@@](O)(C6)C5)n3)c2)cn1
InChIKey: BJLJIOLMRXSKSB-KKDWNFAQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 456.55, ALogP 3.04, HBA 7, HBD 4, PSA 140.04, QED 0.47
Compound (SMILES): Nc1ncc(-c2cccc(-c3cn[nH]c3)c2)nc1C(=O)N[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: QFSCDERTPOBRFJ-WJLFGESCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.51, ALogP 2.79, HBA 6, HBD 4, PSA 129.81, QED 0.5
Compound (SMILES): Cc1n[nH]c(C)c1-c1cccc(-c2cnc(N)c(C(=O)N[C@H]3C4CC5CC3C[C@@](O)(C5)C4)n2)c1
InChIKey: HTGPODWEWOKZEB-GGEMFYQQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 458.57, ALogP 3.4, HBA 6, HBD 4, PSA 129.81, QED 0.47
Compound (SMILES): Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4C5CC6CC4C[C@@](O)(C6)C5)n3)c2)cn1
InChIKey: KADWYJUBGMHRCN-NNXBCOKFSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.54, ALogP 2.8, HBA 7, HBD 3, PSA 118.95, QED 0.57
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(-c2cnc(N)c(C(=O)N[C@H]3C4CC5CC3C[C@@](O)(C5)C4)n2)c1
InChIKey: YILGBSLNSQNFHH-GGEMFYQQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.57, ALogP 3.1, HBA 7, HBD 3, PSA 118.95, QED 0.55
Compound (SMILES): COc1cc(-c2cnn(C)c2)cc(-c2cnc(N)c(C(=O)N[C@H]3C4CC5CC3C[C@@](O)(C5)C4)n2)c1
InChIKey: UPYIQJIGRQRNIZ-BSKMIRFJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 474.57, ALogP 2.8, HBA 8, HBD 3, PSA 128.18, QED 0.52
Compound (SMILES): CCn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4C5CC6CC4C[C@@](O)(C6)C5)n3)c2)cn1
InChIKey: QSRWJNLAANDJCZ-GGEMFYQQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.57, ALogP 3.28, HBA 7, HBD 3, PSA 118.95, QED 0.54
Compound (SMILES): Nc1ncc(-c2cccc(-c3cnn(CC(F)(F)F)c3)c2)nc1C(=O)N[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: BXPRYAOJTPDHTK-NNXBCOKFSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.54, ALogP 3.82, HBA 7, HBD 3, PSA 118.95, QED 0.48
Compound (SMILES): CCCn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4C5CC6CC4C[C@@](O)(C6)C5)n3)c2)cn1
InChIKey: HXBQFOBIFVYVOF-AVDAYWBPSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 472.59, ALogP 3.67, HBA 7, HBD 3, PSA 118.95, QED 0.5
Compound (SMILES): CC(C)n1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4C5CC6CC4C[C@@](O)(C6)C5)n3)c2)cn1
InChIKey: UKAROZPZMLBYFI-AVDAYWBPSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 472.59, ALogP 3.84, HBA 7, HBD 3, PSA 118.95, QED 0.52
Compound (SMILES): Nc1ncc(-c2cccc(-c3cnn(CCO)c3)c2)nc1C(=O)N[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: BMUGJYGPSTUENR-GGEMFYQQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 474.57, ALogP 2.25, HBA 8, HBD 4, PSA 139.18, QED 0.43
Compound (SMILES): NCCn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4C5CC6CC4C[C@@](O)(C6)C5)n3)c2)cn1
InChIKey: PEBCLSVMZAXFNO-GGEMFYQQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.58, ALogP 2.22, HBA 8, HBD 4, PSA 144.97, QED 0.43
Compound (SMILES): Nc1ncc(-c2cccc(-c3cnn(CC(=O)O)c3)c2)nc1C(=O)N[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: IERPKLDKOLPHCD-BSKMIRFJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 488.55, ALogP 2.34, HBA 8, HBD 4, PSA 156.25, QED 0.41
Compound (SMILES): NC(=O)Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4C5CC6CC4C[C@@](O)(C6)C5)n3)c2)cn1
InChIKey: ZSPSZRJTLOEWBR-BSKMIRFJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.56, ALogP 1.74, HBA 8, HBD 4, PSA 162.04, QED 0.41
Compound (SMILES): Nc1nc(Cl)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: NMNWHBQHDKPDIW-HLXLPKMUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 407.88, ALogP 1.5, HBA 9, HBD 5, PSA 137.41, QED 0.41
Compound (SMILES): Nc1ncc(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: AZXCIBRWWRNGNP-GFCLTOETSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 373.44, ALogP 0.85, HBA 9, HBD 5, PSA 137.41, QED 0.45
Compound (SMILES): Cc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: JOUOYTKZTYTZGM-VGKMCQHDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 387.47, ALogP 1.16, HBA 9, HBD 5, PSA 137.41, QED 0.45
Compound (SMILES): CCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: AZZQHOFBOAXUNG-FOZNTRSISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 429.55, ALogP 2.4, HBA 9, HBD 5, PSA 123.42, QED 0.39
Compound (SMILES): Cc1nc(NCC2CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: FUNYGYOXBIXUGQ-LRHNDGHRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.56, ALogP 2.4, HBA 9, HBD 5, PSA 123.42, QED 0.38
Compound (SMILES): CCc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1
InChIKey: MNYPIKHXJLAXFI-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 359.42, ALogP 0.75, HBA 6, HBD 4, PSA 103.04, QED 0.63
Compound (SMILES): CCc1ccc(Cc2cncc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1
InChIKey: QPCNMJLAASYHMY-FQBWVUSXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 360.41, ALogP 0.14, HBA 7, HBD 4, PSA 115.93, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](c2cccc(Cc3ccccn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SFMLMXKPUWXMMH-SFFUCWETSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.37, ALogP 0.19, HBA 6, HBD 4, PSA 103.04, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](c2cccc(Cc3cnccn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ILFZRYWKCLJIMC-UUAJXVIYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.36, ALogP -0.42, HBA 7, HBD 4, PSA 115.93, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](c2cccc(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KPFUCAOZNMKWFC-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.47, ALogP 2.01, HBA 6, HBD 4, PSA 90.15, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](c2cccc(Cc3cc4ccccc4o3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PNMHKVIHICBNQB-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 370.4, ALogP 1.54, HBA 6, HBD 4, PSA 103.29, QED 0.56
Compound (SMILES): Cn1c(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc2ccccc21
InChIKey: OMNBRIHTABQUQA-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.44, ALogP 1.28, HBA 6, HBD 4, PSA 95.08, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](c2cccc(Cc3nc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UMAHNMOJTYTBHJ-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 387.46, ALogP 1.4, HBA 7, HBD 4, PSA 103.04, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](c2cccc(Cc3nc4ccccc4o3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FIXRZYYORGAGGY-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 371.39, ALogP 0.93, HBA 7, HBD 4, PSA 116.18, QED 0.54
Compound (SMILES): Cn1c(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)nc2ccccc21
InChIKey: PEQQPPGSKBANLN-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.43, ALogP 0.68, HBA 7, HBD 4, PSA 107.97, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VOWXKGDLMDOVCK-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 402.47, ALogP 1.71, HBA 7, HBD 5, PSA 110.38, QED 0.45
Compound (SMILES): COc1ccc(Cc2cc3ccccc3s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JTHFSYKZPUVOKH-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.5, ALogP 2.02, HBA 7, HBD 4, PSA 99.38, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: GVLMNROISOIRJB-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 404.46, ALogP 2.15, HBA 6, HBD 4, PSA 90.15, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DCUMZRBUOAMRBD-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 420.91, ALogP 2.66, HBA 6, HBD 4, PSA 90.15, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(O)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OUCOPKDDUPMZKH-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 402.47, ALogP 1.71, HBA 7, HBD 5, PSA 110.38, QED 0.45
Compound (SMILES): COc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1cc2ccccc2s1
InChIKey: IHLRUYNBFMWRGJ-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.5, ALogP 2.02, HBA 7, HBD 4, PSA 99.38, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AHFWIQIYAXSLBA-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 404.46, ALogP 2.15, HBA 6, HBD 4, PSA 90.15, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BDTYVRWUCYRNFY-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 420.91, ALogP 2.66, HBA 6, HBD 4, PSA 90.15, QED 0.52
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(O)c(Br)c1
InChIKey: BXNBJOXWUKTWQF-YWEYNIOJSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 1964 nM (pChEMBL 5.710000038146973)
Descriptors: MW 316.2, ALogP 2.64, HBA 4, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(O)c(Br)c2)SC1=S
InChIKey: QFHGXSFFGFZIMM-UITAMQMPSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.23, ALogP 2.99, HBA 4, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(O)c(Br)c2)SC1=S
InChIKey: MKZUQXYFATULBG-XFFZJAGNSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.27, ALogP 3.54, HBA 4, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): C#CCN1C(=O)/C(=C/c2ccc(O)c(Br)c2)SC1=S
InChIKey: YKSCLZXRCVZIRW-XFFZJAGNSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.25, ALogP 2.99, HBA 4, HBD 1, PSA 40.54, QED 0.5
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(O)c(Br)c2)SC1=S
InChIKey: USIPWYRCSMXLLQ-XFFZJAGNSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 374.28, ALogP 3, HBA 5, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Br)c2)SC(=S)N1C1CCCCC1
InChIKey: QMDIIDOWJOBYOR-ZROIWOOFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.35, ALogP 4.69, HBA 4, HBD 1, PSA 40.54, QED 0.58
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Br)c2)SC(=S)N1C1CCOCC1
InChIKey: QIVOVENEXBLAOI-JYRVWZFOSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 400.32, ALogP 3.53, HBA 5, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)cc1
InChIKey: HYEWOVWAMIXRBK-SXGWCWSVSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.35, ALogP 4.56, HBA 5, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Br)c2)OC(=S)N1c1ccccc1
InChIKey: RGSCOOLGNSNAHB-ZROIWOOFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.23, ALogP 3.84, HBA 4, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)OC2=S)c1
InChIKey: FREMLFWHULTLBX-NVNXTCNLSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.26, ALogP 3.85, HBA 5, HBD 1, PSA 59, QED 0.62
Compound (SMILES): COc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Br)c2)OC1=S
InChIKey: AGIUPEBSBDBNGH-DHDCSXOGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 406.26, ALogP 3.85, HBA 5, HBD 1, PSA 59, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Br)c2)OC(=S)N1c1ccc2c(c1)OCO2
InChIKey: INMJUKSTSHEVPE-UUASQNMZSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.24, ALogP 3.57, HBA 6, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Br)c2)OC(=S)N1c1ccc(F)cc1
InChIKey: NWXDMACOVSQXDX-ZSOIEALJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.22, ALogP 3.98, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Br)c2)OC(=S)N1c1ccc(Cl)cc1
InChIKey: KEUREEDLNOYZLY-ZSOIEALJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.68, ALogP 4.5, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)OC2=S)cc1
InChIKey: QZDVKXQCTOUPLV-DHDCSXOGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.26, ALogP 4.15, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Br)c2)OC(=S)N1c1ccc(C(F)(F)F)cc1
InChIKey: XGPSLGUQAVLQGM-ZSOIEALJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.23, ALogP 4.86, HBA 4, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): COCCn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4C5CC6CC4C[C@@](O)(C6)C5)n3)c2)cn1
InChIKey: SPPLRMZDSOLKNI-AVDAYWBPSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 488.59, ALogP 2.91, HBA 8, HBD 3, PSA 128.18, QED 0.47
Compound (SMILES): Nc1ncc(-c2ccc3cn[nH]c3c2)nc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: YBXBVWCDUVCWNB-VORPMAAVSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 404.47, ALogP 2.27, HBA 6, HBD 4, PSA 129.81, QED 0.53
Compound (SMILES): Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)c2)cn1
InChIKey: KADWYJUBGMHRCN-KSOYHIFCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.54, ALogP 2.8, HBA 7, HBD 3, PSA 118.95, QED 0.57
Compound (SMILES): CCn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)c2)cn1
InChIKey: QSRWJNLAANDJCZ-IWPBWAMJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.57, ALogP 3.28, HBA 7, HBD 3, PSA 118.95, QED 0.54
Compound (SMILES): Nc1ncc(-c2cccc(-c3cnn(CCO)c3)c2)nc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: BMUGJYGPSTUENR-IWPBWAMJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 474.57, ALogP 2.25, HBA 8, HBD 4, PSA 139.18, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cnc(N)c(-c3cccc(N)c3)n2)c1
InChIKey: RVCZSZKEIZEENR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 2.35, HBA 6, HBD 3, PSA 123.99, QED 0.62
Compound (SMILES): O=C(O)c1cccc2cc[nH]c12
InChIKey: IPDOBVFESNNYEE-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 1800000 nM (pChEMBL 2.75)
Descriptors: MW 161.16, ALogP 1.87, HBA 1, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): COc1ccc2c(ccc[n+]2C)c1.[I-]
InChIKey: HIXUTNXIYGSZHT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate measured every 5 sec for 2 mins by Ellman's method
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 174.22, ALogP 1.67, HBA 1, HBD 0, PSA 13.11, QED 0.6
Compound (SMILES): COc1ccc2c(ccc[n+]2Cc2ccccc2)c1.[I-]
InChIKey: OBWBUANSNXZJQE-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate measured every 5 sec for 2 mins by Ellman's method
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 250.32, ALogP 3.18, HBA 1, HBD 0, PSA 13.11, QED 0.65
Compound (SMILES): CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5cc([C@H]6C[C@H]7C(C(=O)OC)[C@H](Cc8c6[nH]c6ccccc86)N(C)C[C@H]7CC)ccc45)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: PKHROTRJQXGCIW-XIVABZEMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 676.9, ALogP 6.56, HBA 6, HBD 2, PSA 90.66, QED 0.23
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(ccn4CCC(=O)O)c3)no2)cc1Cl
InChIKey: QFOCXKVUZZDCDL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 425.87, ALogP 5.27, HBA 6, HBD 1, PSA 90.38, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4ccn(CCC(=O)O)c4c3)no2)cc1Cl
InChIKey: SESKQGTYXJIMSH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.87, ALogP 5.27, HBA 6, HBD 1, PSA 90.38, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1Cl
InChIKey: MCHUWKYIGGNCCP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 0.01259 nM (pChEMBL 10.899999618530273)
Descriptors: MW 425.87, ALogP 5.34, HBA 5, HBD 2, PSA 101.24, QED 0.41
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(CCC(=O)O)c[nH]c4c3)no2)cc1Cl
InChIKey: MMXGDFLGEGOJHJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 425.87, ALogP 5.34, HBA 5, HBD 2, PSA 101.24, QED 0.41
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4[nH]c(CCC(=O)O)cc4c3)no2)cc1Cl
InChIKey: BDCWNTKFYUWIAJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 425.87, ALogP 5.34, HBA 5, HBD 2, PSA 101.24, QED 0.41
Compound (SMILES): CC(C)Oc1ncc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1Cl
InChIKey: JMIFOBXVJXOAPQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 426.86, ALogP 4.74, HBA 6, HBD 2, PSA 114.13, QED 0.44
Compound (SMILES): C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)c(C)c12
InChIKey: GTPTUGBUKRVHOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 470.55, ALogP 2.87, HBA 6, HBD 2, PSA 128.7, QED 0.38
Compound (SMILES): O=C1Nc2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc3cccc1c23
InChIKey: NCNAYZFCZQVAJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 416.46, ALogP 5, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc4c5c(cccc5c3)C(=O)N4)cc2)cc1
InChIKey: PFQWPYLCGOVMPS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.51, ALogP 4.47, HBA 5, HBD 3, PSA 113.6, QED 0.38
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccccc2)ccc1O
InChIKey: KCWGLHKLWQNVCR-JFLMPSFJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.58, ALogP 3.91, HBA 10, HBD 2, PSA 120.09, QED 0.18
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3Cl)n2C)cc1
InChIKey: ZJOPJJAUBMFPHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 494.8, ALogP 4.59, HBA 6, HBD 2, PSA 88.91, QED 0.49
Compound (SMILES): CCOc1cc(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc(OCC)c1OCC
InChIKey: ZXURUEREJSGYNS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 482.58, ALogP 2.16, HBA 7, HBD 4, PSA 141.01, QED 0.31
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc(Oc3ccc4c(c3)C(=O)NC4=O)c2)c1C
InChIKey: NPYAJYHEEWLWQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 416.43, ALogP 4, HBA 5, HBD 2, PSA 93.73, QED 0.59
Compound (SMILES): CC1CCc2c(sc3nc(SCC(=O)Nc4ccc(S(N)(=O)=O)cc4)n(N)c(=O)c23)C1
InChIKey: UNLRWDOMNJIZER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 479.61, ALogP 1.67, HBA 9, HBD 3, PSA 150.17, QED 0.29
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc21
InChIKey: MXKWZTHNLYUULM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.54, ALogP 2.54, HBA 8, HBD 2, PSA 132.86, QED 0.32
Compound (SMILES): C=CCn1c(SCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CCCC3
InChIKey: LIYILWMRHKDYMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 518.69, ALogP 3.68, HBA 8, HBD 2, PSA 124.15, QED 0.19
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)cc2)ccc1O
InChIKey: HWGJNFSMEUMSFQ-HIUVJMHLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 466.36, ALogP 4.44, HBA 5, HBD 2, PSA 80.15, QED 0.18
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(COc3cccc(Cl)c3)o2)cc(Br)c1O
InChIKey: SICGCFHMBJPFIR-AUEPDCJTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 479.71, ALogP 4.75, HBA 6, HBD 2, PSA 93.29, QED 0.38
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cn3nc(C)cc3C)o2)cc1
InChIKey: AVEBPTNPJPLARC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 402.48, ALogP 2.69, HBA 6, HBD 2, PSA 106.23, QED 0.63
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NC(=O)c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: URFCKVSEFRNTPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 439.5, ALogP 4.64, HBA 6, HBD 3, PSA 95.48, QED 0.39