lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2c(-c3ccc4[nH]ncc4c3)nc3ncccn23)cc1
InChIKey: KSDORXSBAJOQKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 311.35, ALogP 3.94, HBA 4, HBD 1, PSA 58.87, QED 0.54
Compound (SMILES): Cc1nc(-c2ccc3[nH]ncc3c2)cs1
InChIKey: LYYSRRLDPCPRDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1
Measurement: Ki = 4156 nM (pChEMBL 5.380000114440918)
Descriptors: MW 215.28, ALogP 2.99, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Nc1nc(-c2ccc3[nH]ncc3c2)cs1
InChIKey: IHKNEMYSHFRMOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1
Measurement: Ki = 2899 nM (pChEMBL 5.539999961853027)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): CCNc1nc(-c2ccc3[nH]ncc3c2)cs1
InChIKey: PYHCYHNXLIEWSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1
Measurement: Ki = 1952 nM (pChEMBL 5.710000038146973)
Descriptors: MW 244.32, ALogP 3.12, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): c1ccc(Nc2nc(-c3ccc4[nH]ncc4c3)cs2)cc1
InChIKey: CTJAMSGCMYAVCZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.37, ALogP 4.43, HBA 4, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): c1ccc(CNc2nc(-c3ccc4[nH]ncc4c3)cs2)cc1
InChIKey: QVWKRMXAYICTFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 306.39, ALogP 4.3, HBA 4, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): c1ccc(CCNc2nc(-c3ccc4[nH]ncc4c3)cs2)cc1
InChIKey: CULJEMIZFZIMCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1
Measurement: Ki > 8750 nM (pChEMBL 5.058000087738037)
Descriptors: MW 320.42, ALogP 4.34, HBA 4, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): c1ccc(Nc2nc(-c3ccc4[nH]ncc4c3)c(-c3ccccc3)s2)cc1
InChIKey: TYVWUBVBBNANOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1
Measurement: Ki > 8750 nM (pChEMBL 5.058000087738037)
Descriptors: MW 368.46, ALogP 6.1, HBA 4, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): c1ccc(CNc2nc(-c3ccc4[nH]ncc4c3)c(-c3ccccc3)s2)cc1
InChIKey: YJSIMMVEIYLSHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1
Measurement: Ki > 8750 nM (pChEMBL 5.058000087738037)
Descriptors: MW 382.49, ALogP 5.97, HBA 4, HBD 2, PSA 53.6, QED 0.39
Compound (SMILES): c1cnc2nc(-c3ccc4[nH]ncc4c3)c(NC3CCCCC3)n2c1
InChIKey: CALAEFSQWBJMDU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of Rock2
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 332.41, ALogP 4.02, HBA 5, HBD 2, PSA 70.9, QED 0.59
Compound (SMILES): CC(C)Nc1c(-c2ccc3[nH]ncc3c2)nc2ncccn12
InChIKey: DYSRECIVMDGUQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: Ki > 3750 nM (pChEMBL 5.426000118255615)
Descriptors: MW 292.35, ALogP 3.09, HBA 5, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): CCCCNc1c(-c2ccc3[nH]ncc3c2)nc2ncccn12
InChIKey: ZAOAKWGRHJIYTD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 306.37, ALogP 3.48, HBA 5, HBD 2, PSA 70.9, QED 0.55
Compound (SMILES): Clc1ccc(Nc2c(-c3ccc4[nH]ncc4c3)nc3ncccn23)cc1
InChIKey: SENUIYRNLCTXDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1
Measurement: Ki > 8750 nM (pChEMBL 5.058000087738037)
Descriptors: MW 360.81, ALogP 4.67, HBA 5, HBD 2, PSA 70.9, QED 0.49
Compound (SMILES): CN(C)CCn1cnc(-c2ccc(F)cc2)c1-c1ccc2[nH]ncc2c1
InChIKey: BMFRTFUXTDHARJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 349.41, ALogP 3.79, HBA 4, HBD 1, PSA 49.74, QED 0.6
Compound (SMILES): Fc1ccc(-c2ncn(CCN3CCOCC3)c2-c2ccc3[nH]ncc3c2)cc1
InChIKey: RVPSPMYVDLPRIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 391.45, ALogP 3.56, HBA 5, HBD 1, PSA 58.97, QED 0.57
Compound (SMILES): Fc1ccc(-c2ncn(CCCN3CCOCC3)c2-c2ccc3[nH]ncc3c2)cc1
InChIKey: HLFSCVDUUVJVCD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 405.48, ALogP 3.95, HBA 5, HBD 1, PSA 58.97, QED 0.53
Compound (SMILES): Fc1ccc(-c2ncn(C3CCN(Cc4ccccc4)C3)c2-c2ccc3[nH]ncc3c2)cc1
InChIKey: PJNPAVYZHHPABL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 437.52, ALogP 5.68, HBA 4, HBD 1, PSA 49.74, QED 0.38
Compound (SMILES): O=C1CCOc2cc(OCc3ccc(F)cc3)ccc21
InChIKey: NQSKQOBQOSSMQQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 12.34 nM (pChEMBL 7.909999847412109)
Descriptors: MW 272.27, ALogP 3.37, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): O=C1CCOc2cc(COc3ccccc3)ccc21
InChIKey: LOURISIOISPYCO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor expressed in HEK293 cells by fluorescent Ca2+ assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.28, ALogP 3.23, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): O=C(Oc1ccc2c(c1)OCCC2=O)c1ccccc1
InChIKey: NBOAWMUWUXJPTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells by fluorescent Ca2+ assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 2.87, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): CC(C)C(O)(c1ccc2c3c(ccc2c1)C(=O)NC3)c1c[nH]cn1
InChIKey: JJPKQUVDOTUNRO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 321.38, ALogP 2.7, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CC(C)[C@](O)(c1ccc2c3c(ccc2c1)C(=O)N(C)C3)c1c[nH]cn1
InChIKey: UCYQUZAJMGMKEU-FQEVSTJZSA-N
Target: Cytochrome P450c11B3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64546
Assay: Inhibition of 11-hydroxylase activity in Sprague-Dawley rat adrenal gland
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 3.04, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): CC(=O)c1nccc2c1[nH]c1ccccc12
InChIKey: NXZSUJKPVSDFNF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.24, ALogP 2.92, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BXWYQMPOVCJLIS-NOLJZWGESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 431.48, ALogP 2.73, HBA 5, HBD 2, PSA 84.66, QED 0.75
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccccc1
InChIKey: PYXREBXMIVNEAI-FQELHTAISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 408.51, ALogP 3.71, HBA 3, HBD 1, PSA 63.4, QED 0.79
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: AAMGFBVEDVRXBV-WIBUTAKZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 476.51, ALogP 4.73, HBA 3, HBD 1, PSA 63.4, QED 0.61
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: JBPOWPBJAYCLOX-ZWDAVXSWSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 433.52, ALogP 3.59, HBA 4, HBD 1, PSA 87.19, QED 0.75
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: HQBZXJJJLPCUFA-ZWDAVXSWSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 433.52, ALogP 3.59, HBA 4, HBD 1, PSA 87.19, QED 0.75
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: FGSQZCONGXWKQY-CFCCAZDESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 423.53, ALogP 3.3, HBA 4, HBD 2, PSA 89.42, QED 0.7
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: FFZPNDJBLXYDHE-SOIKWTOOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 492.51, ALogP 4.61, HBA 4, HBD 1, PSA 72.63, QED 0.57
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccc(C(N)=O)c1
InChIKey: FWKVIWIXXGHRSD-CFCCAZDESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 451.54, ALogP 2.81, HBA 4, HBD 2, PSA 106.49, QED 0.68
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(C(N)=O)cc1
InChIKey: IPNXBEZLTRGXIE-CFCCAZDESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 451.54, ALogP 2.81, HBA 4, HBD 2, PSA 106.49, QED 0.68
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(F)cc1F
InChIKey: PHMVETVDLLQURM-YXKFXFPPSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 444.49, ALogP 3.99, HBA 3, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: JDYTXELXHKVAIL-AYPBNUJASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 475.56, ALogP 4.37, HBA 5, HBD 1, PSA 89.43, QED 0.55
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(-c2csnn2)cc1
InChIKey: LFMOFKVNOWMXMZ-YIFZBPKDSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 492.62, ALogP 4.23, HBA 6, HBD 1, PSA 89.18, QED 0.53
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: MMFPYPNUFANCKT-ZSTWQFLISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 498.59, ALogP 3.34, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIKey: DQWSENNLMPJNRJ-WHLIWEHUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor by chemotaxis assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 498.59, ALogP 3.34, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: YJGRIVQJUHTIGN-KCESLBEFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): Cc1[nH]ncc1S(=O)(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: LAMNDLIMRMDCDY-MZMPZRCHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 412.51, ALogP 2.75, HBA 4, HBD 2, PSA 92.08, QED 0.76
Compound (SMILES): Cn1cnc(S(=O)(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: SGRADAQTYSAZBP-MZMPZRCHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 412.51, ALogP 2.45, HBA 5, HBD 1, PSA 81.22, QED 0.79
Compound (SMILES): Cc1oncc1S(=O)(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: SQGLJTKBJURTAA-MZMPZRCHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 413.49, ALogP 3.01, HBA 5, HBD 1, PSA 89.43, QED 0.79
Compound (SMILES): CC(=O)Nc1nc(C)c(S(=O)(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)s1
InChIKey: BRLHTCYEDPONCO-LSBZLQRGSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 486.61, ALogP 3.44, HBA 6, HBD 2, PSA 105.39, QED 0.62
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccnc1
InChIKey: SVWPUHXARPXPOH-WIBUTAKZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 409.5, ALogP 3.11, HBA 4, HBD 1, PSA 76.29, QED 0.8
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: JLHWRIRKEBHAQS-LSBZLQRGSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 427.52, ALogP 3.32, HBA 5, HBD 1, PSA 89.43, QED 0.76
Compound (SMILES): CCN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1c(C)noc1C
InChIKey: YANSIERJWDUHRY-XFQXTVEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 441.54, ALogP 3.71, HBA 5, HBD 1, PSA 89.43, QED 0.71
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: PYOJZIDWXSXEQM-QFZRFWILSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 503.62, ALogP 4.89, HBA 5, HBD 1, PSA 89.43, QED 0.47
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CCCC(F)(F)F)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XCWPEJRDJHVUNU-OZOXKJRCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 523.57, ALogP 5.03, HBA 5, HBD 1, PSA 89.43, QED 0.47
Compound (SMILES): CCN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(C)(=O)=O
InChIKey: HTQUXMHARCVJED-SRCQZFHVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 360.47, ALogP 2.67, HBA 3, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: GJFPOKRDCKMHQY-NQSCKRDGSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 422.54, ALogP 3.86, HBA 3, HBD 1, PSA 63.4, QED 0.74
Compound (SMILES): CS(=O)(=O)N(CCCC(F)(F)F)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: WBUYZLAIVPLMAB-MZMPZRCHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 442.49, ALogP 4, HBA 3, HBD 1, PSA 63.4, QED 0.62
Compound (SMILES): CC(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: ONALMBFBMOZHSN-SRCQZFHVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 310.39, ALogP 2.87, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC(=O)N(C)[C@H]1CC[C@@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: ONALMBFBMOZHSN-ISTRZQFTSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 310.39, ALogP 2.87, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC(C)C(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: UADBUNNUDNCSNG-MZMPZRCHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 338.44, ALogP 3.51, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CN(C(=O)C(C)(C)C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XUVZILXTMHUZNS-MZMPZRCHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 352.47, ALogP 3.9, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CN(C(=O)CCN)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: NRZHABHJABWKHC-SRCQZFHVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 339.43, ALogP 2.2, HBA 3, HBD 2, PSA 72.35, QED 0.83
Compound (SMILES): CN(C(=O)CCC(=O)O)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: LURBQPNARFKMJP-SRCQZFHVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 368.42, ALogP 2.72, HBA 3, HBD 2, PSA 83.63, QED 0.78
Compound (SMILES): CN(C(=O)c1cccnc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: OPHYBCBINOHLIH-LXGCGDOSSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 373.45, ALogP 3.56, HBA 3, HBD 1, PSA 59.22, QED 0.87
Compound (SMILES): CN(C(=O)c1csnn1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: NDODKZUMWUDXJB-DJSGYFEHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 380.46, ALogP 3.02, HBA 5, HBD 1, PSA 72.11, QED 0.87
Compound (SMILES): CN(C(=O)c1ccno1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: IDGAWOHGRIKCMX-SRCQZFHVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 363.41, ALogP 3.15, HBA 4, HBD 1, PSA 72.36, QED 0.89
Compound (SMILES): CN(C(=O)c1c[nH]c2ccccc12)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: UBQLHRIDEPRNOO-YBOAYWMSSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 411.5, ALogP 4.65, HBA 2, HBD 2, PSA 62.12, QED 0.64
Compound (SMILES): Cc1noc(C)c1C(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: GZZJGNXXRICIGM-LSBZLQRGSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 391.46, ALogP 3.77, HBA 4, HBD 1, PSA 72.36, QED 0.84
Compound (SMILES): Cn1ccc(C(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)n1
InChIKey: GKRYDWZPJSMUJG-MZMPZRCHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 376.45, ALogP 2.9, HBA 4, HBD 1, PSA 64.15, QED 0.87
Compound (SMILES): CCN(C(C)=O)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: HBNPZSOWWHBCOH-MZMPZRCHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 324.42, ALogP 3.26, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CC(=O)N(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XQDSNDVAQICDHA-JMUQELJHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 386.49, ALogP 4.44, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): CC(=O)N(CCCC(F)(F)F)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XJOZSTAKOGCPHX-LSBZLQRGSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 406.44, ALogP 4.58, HBA 2, HBD 1, PSA 46.33, QED 0.67
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCC(F)(F)C2)CC1
InChIKey: GBJJZFBVFIXPDI-ISTRZQFTSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 344.4, ALogP 3.73, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCC(F)(F)C2)CC1
InChIKey: GBJJZFBVFIXPDI-SRCQZFHVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 344.4, ALogP 3.73, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIKey: DMNMXJKWEZEVSV-ISTRZQFTSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 429.44, ALogP 3.52, HBA 5, HBD 1, PSA 59.97, QED 0.76
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIKey: DMNMXJKWEZEVSV-SRCQZFHVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 429.44, ALogP 3.52, HBA 5, HBD 1, PSA 59.97, QED 0.76
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCCCC2)CC1
InChIKey: UBUHLLTVKBEOMA-DKSSEZFCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 322.44, ALogP 3.88, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCCCC2)CC1
InChIKey: UBUHLLTVKBEOMA-LSBZLQRGSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 322.44, ALogP 3.88, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): NC(=O)C1CCCN([C@H]2CC[C@@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-AWZJZPIZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)C1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-UPFHGQHHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)[C@H]1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-AGGDQXJMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)[C@@H]1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-BCXHYRKLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)O[C@@H]1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: VQWNDNUDIOMNPV-VVHMCBODSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 381.47, ALogP 2.95, HBA 4, HBD 2, PSA 81.58, QED 0.82
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCC[C@@H](O)C2)CC1
InChIKey: RMXOUPIDCOTMSF-VVHMCBODSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 338.44, ALogP 2.85, HBA 3, HBD 2, PSA 49.49, QED 0.89
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](NCCCC(F)(F)F)CC1
InChIKey: KZDLVPSWMDBGSX-SRCQZFHVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 364.4, ALogP 4.33, HBA 2, HBD 2, PSA 38.05, QED 0.56
Compound (SMILES): CN(Cc1ccc(C#N)cc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: NATRUDIFDYPBSP-JMUQELJHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 383.49, ALogP 4.4, HBA 3, HBD 1, PSA 53.05, QED 0.8
Compound (SMILES): CN(Cc1cccc(C#N)c1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: HYRVBUOVRJKNRT-JMUQELJHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 383.49, ALogP 4.4, HBA 3, HBD 1, PSA 53.05, QED 0.8
Compound (SMILES): CCN(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: QUWKQLILDNQOAB-JMUQELJHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 372.5, ALogP 4.92, HBA 2, HBD 1, PSA 29.26, QED 0.75
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N(CCCC(F)(F)F)Cc2ccccc2)CC1
InChIKey: SBALHHSRJPLVIC-ZFJSRUIDSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 454.53, ALogP 6.24, HBA 2, HBD 1, PSA 29.26, QED 0.45
Compound (SMILES): CC(=O)N1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: GHJQMOHMNJXRSC-OAHLLOKOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 282.33, ALogP 2.09, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CS(=O)(=O)N1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: QFYSNXQHVXXSSR-CQSZACIVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 318.39, ALogP 1.51, HBA 3, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ccccn2)CC1
InChIKey: JLLYEEBXCMXDOK-QGZVFWFLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 317.38, ALogP 3.15, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2cccnc2)CC1
InChIKey: OQPAUPGYUAEVCV-GOSISDBHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 317.38, ALogP 3.15, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ccncc2)CC1
InChIKey: BDKLBVJOAHIRMK-GOSISDBHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 317.38, ALogP 3.15, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): N#Cc1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: FUAFKUHWQPVRHZ-LJQANCHMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 342.39, ALogP 3.02, HBA 4, HBD 1, PSA 65.94, QED 0.93
Compound (SMILES): Cc1ccc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c(C)n1
InChIKey: OEBLNQRBMMRVDK-LJQANCHMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 345.44, ALogP 3.76, HBA 3, HBD 1, PSA 42.15, QED 0.92
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ccc(F)nc2)CC1
InChIKey: QQVUXENLUIUCMJ-QGZVFWFLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 335.37, ALogP 3.29, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): CCOC(=O)c1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: WORSZPDWEGVQNR-HXUWFJFHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 389.45, ALogP 3.32, HBA 5, HBD 1, PSA 68.45, QED 0.77
Compound (SMILES): NOC(=O)c1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: FGSRUDZYLYKIIO-GOSISDBHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 376.41, ALogP 2.18, HBA 6, HBD 2, PSA 94.47, QED 0.78
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ncccn2)CC1
InChIKey: AXNVOZYZWQKYNZ-MRXNPFEDSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 318.37, ALogP 2.54, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2cncnc2)CC1
InChIKey: LCCVAFNHKYZRIL-QGZVFWFLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 318.37, ALogP 2.54, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): COc1ncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)cn1
InChIKey: FLORMQPGMJTURD-QGZVFWFLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 348.4, ALogP 2.55, HBA 5, HBD 1, PSA 64.27, QED 0.9
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2cnc(O)nc2)CC1
InChIKey: ZSYKEZDVVNCGSQ-MRXNPFEDSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 334.37, ALogP 2.25, HBA 5, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): COC(=O)C1CCCC(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: ULGNQMQAXLOXHB-PKUWUEBNSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 380.48, ALogP 3.28, HBA 4, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(C2CCCC(C(=O)O)C2)CC1
InChIKey: OUYYJIKUXWSIGZ-ITXXBFQVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 366.45, ALogP 3.19, HBA 3, HBD 2, PSA 66.56, QED 0.84
Compound (SMILES): NC(=O)C1CCCC(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: OASXAPUIZDEBLF-ITXXBFQVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIKey: WXRJQYAAIDCOMB-MOXWOTFGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor by chemotaxis assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 538.53, ALogP 3.63, HBA 6, HBD 1, PSA 66.93, QED 0.56
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(Cl)cc2)c1)Cc1cccc(C#Cc2ccccn2)c1
InChIKey: FYWLTAKAPWAJKV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TX synthase in LPS-stimulated human whole blood assessed as inhibition of TXB2 production
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 518.06, ALogP 6.65, HBA 2, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(Cl)cc2)c1)Cc1cccc(C#Cc2cccnc2)c1
InChIKey: CODRFCXJZNEDOM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TX synthase in LPS-stimulated human whole blood assessed as inhibition of TXB2 production
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 518.06, ALogP 6.65, HBA 2, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(C(F)(F)F)cc2)c1)Cc1cccc(C#Cc2cccnc2)c1
InChIKey: POYHWBMEXFMZBF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TX synthase in LPS-stimulated human whole blood assessed as inhibition of TXB2 production
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 551.61, ALogP 7.02, HBA 2, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccncc2)c1)Cc1cccc(C#Cc2ccc(Cl)cc2)c1
InChIKey: OVMCDUWMLQPNBU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TX synthase in LPS-stimulated human whole blood assessed as inhibition of TXB2 production
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 518.06, ALogP 6.65, HBA 2, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): C[C@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1
InChIKey: LSEXYAQECWMUPY-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 in rat neonatal ventricular myocytes expressing GFP-HDAC5 assessed as inhibition of phosphorylation-dependent HDAC5 nuclear export
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 430.51, ALogP 3.92, HBA 6, HBD 2, PSA 100.18, QED 0.59
Compound (SMILES): C[C@@H](C[C@@H](CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: KLCHUAUMSZUJEX-KXBFYZLASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 469.51, ALogP 1.62, HBA 7, HBD 1, PSA 106.94, QED 0.34
Compound (SMILES): C[C@@H](C[C@@H](CS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: BGUXTVRZPYKBBN-KXBFYZLASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 549.45, ALogP 3.64, HBA 7, HBD 1, PSA 112.93, QED 0.26
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: MEGFCBVTRXVKDO-KKSFZXQISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 483.54, ALogP 2.01, HBA 7, HBD 1, PSA 106.94, QED 0.33
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(C(F)(F)F)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: KFGJNQLPIZMSFB-XDHUDOTRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 595.06, ALogP 5.06, HBA 6, HBD 1, PSA 103.7, QED 0.17
Compound (SMILES): Cc1cc(Cl)ccc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: UDTXDKDGZMYOBK-DFBJGRDBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 > 8500 nM (pChEMBL 5.071000099182129)
Descriptors: MW 541.09, ALogP 4.35, HBA 6, HBD 1, PSA 103.7, QED 0.26
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2Br)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: AFXZHRNVMMQHOL-XDHUDOTRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 589.5, ALogP 4.29, HBA 6, HBD 1, PSA 103.7, QED 0.24
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cc(F)ccc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: JAPLGNWCNXCEJT-XDHUDOTRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 > 9600 nM (pChEMBL 5.01800012588501)
Descriptors: MW 545.05, ALogP 4.18, HBA 6, HBD 1, PSA 103.7, QED 0.26
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: JGAIDLBSMBNOAG-XDHUDOTRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 578.6, ALogP 4.55, HBA 6, HBD 1, PSA 103.7, QED 0.18
Compound (SMILES): Cc1cc(F)ccc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: IXKRFERDVUXQLW-DFBJGRDBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 524.63, ALogP 3.84, HBA 6, HBD 1, PSA 103.7, QED 0.27
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: AYZCFZMCYDMFMY-DFBJGRDBSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 574.64, ALogP 4.72, HBA 6, HBD 1, PSA 103.7, QED 0.18
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(C(F)(F)F)cc2C2CC2)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: HUWMGZNULSXXSW-PPHZAIPVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 600.68, ALogP 5.29, HBA 6, HBD 1, PSA 103.7, QED 0.15
Compound (SMILES): Cc1ccc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c1
InChIKey: NYJKRUFCTNREQN-LVXARBLLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 520.67, ALogP 4.01, HBA 6, HBD 1, PSA 103.7, QED 0.27
Compound (SMILES): Cc1cc(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c(C)cn1
InChIKey: SOTNGZPOQMJOPI-BVZFJXPGSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 521.66, ALogP 3.4, HBA 7, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): Cc1cnc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c1
InChIKey: PQEGPXRQOCZFEH-DFBJGRDBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 521.66, ALogP 3.4, HBA 7, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): Cc1cc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)cn1
InChIKey: ICCQWMPCYVXIPA-DFBJGRDBSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 521.66, ALogP 3.4, HBA 7, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ncc(C(F)(F)F)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: WTIUPHRWVGHPRH-HJPURHCSSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 596.05, ALogP 4.46, HBA 7, HBD 1, PSA 116.59, QED 0.18
Compound (SMILES): Cc1cc(C(F)(F)F)cnc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: SVXOKXGEZUGFFS-UUOWRZLLSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 575.63, ALogP 4.11, HBA 7, HBD 1, PSA 116.59, QED 0.19
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(S(C)(=O)=O)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: BWHNAQMOABQLDB-BVZFJXPGSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 > 3600 nM (pChEMBL 5.443999767303467)
Descriptors: MW 605.15, ALogP 3.45, HBA 8, HBD 1, PSA 137.84, QED 0.22
Compound (SMILES): Cc1cc(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)n(C)n1
InChIKey: PDHFGTGPEOIGCF-SBUREZEXSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 510.64, ALogP 2.43, HBA 8, HBD 1, PSA 121.52, QED 0.28
Compound (SMILES): CC(C)[C@@H](Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl
InChIKey: WGTQOPKMWHLPHY-OZWXPUTRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.62, ALogP 3.1, HBA 6, HBD 4, PSA 124.76, QED 0.32
Compound (SMILES): N[C@H]1CN(c2ncnc(N3CCC(F)(F)C3)n2)C[C@@H]1N1CC(F)(F)CCC1=O
InChIKey: UOCHFMVPMIYRHJ-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.38, ALogP 0.49, HBA 7, HBD 1, PSA 91.48, QED 0.73
Compound (SMILES): Cc1c(C(=O)Nc2ccn(C)n2)ncn1Cc1cccc(C(F)(F)F)c1
InChIKey: DUTKICDSXNUMBM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.34, ALogP 3.24, HBA 5, HBD 1, PSA 64.74, QED 0.77
Compound (SMILES): COc1ncc([C@H]2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cn1
InChIKey: DQACSDIFXYEAFK-DRUWVYPFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 552.6, ALogP 3.03, HBA 11, HBD 2, PSA 163.96, QED 0.31
Compound (SMILES): CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1ccc(OC)c(OC)c1
InChIKey: ASVWFAVGLYUDFD-PMACEKPBSA-N
Target: Phosphatidylserine lipase ABHD16A (SINGLE PROTEIN), Homo sapiens
UniProt: O95870
Assay: Inhibition of human ABHD16A expressed in HEK293 cells preincubated for 30 mins followed by 1-LG substrate addition and measured after 90 to 120 mins by fluorometric assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 376.54, ALogP 5.71, HBA 4, HBD 0, PSA 44.76, QED 0.31
Compound (SMILES): C[C@H]1CN(c2ncc(C(=O)NCc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: KXOXGMSSGWQNPP-FQEVSTJZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.53, ALogP 5.77, HBA 5, HBD 1, PSA 51.71, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1Cl
InChIKey: BJHCYTJNPVGSBZ-QPSGOUHRSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 364.79, ALogP 2.63, HBA 7, HBD 3, PSA 123.75, QED 0.53