lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1S)NCNS2(=O)=O
InChIKey: GODDFNDSOAANHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 295.37, ALogP -0.72, HBA 6, HBD 4, PSA 118.36, QED 0.51
Compound (SMILES): CSc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NCN2
InChIKey: LBJQTEKVLPSHMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 309.39, ALogP -0.28, HBA 6, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): CC(C)CSc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NCN2
InChIKey: PSHQSUDFAALNLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 351.48, ALogP 0.74, HBA 6, HBD 3, PSA 118.36, QED 0.69
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1
InChIKey: JJFUKUWAIIHMHH-ZPMCFJSWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of estradiol to estrone conversion in MG63 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.47, ALogP 4.6, HBA 3, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)c1cccs1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: MLDAHNABORMCIW-UMVYAPTFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 678.71, ALogP 3.68, HBA 9, HBD 7, PSA 204.96, QED 0.06
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CCN(Cc3cncn3C)c3ccc(C#N)cc3)Cc3ccccc3)cccc12
InChIKey: PLJBZEPECJYWNJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 578.74, ALogP 5.41, HBA 7, HBD 0, PSA 85.47, QED 0.21
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: SJFIUCGXOKWMTA-MZXRPKKJSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 730.8, ALogP 4.38, HBA 8, HBD 7, PSA 204.96, QED 0.07
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: QLYDPNJBQLKSJW-NJIWFKEJSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 738.76, ALogP 3.18, HBA 10, HBD 7, PSA 231.26, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: SCFDAWOKUNONKP-XJACLPGGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 787.63, ALogP 3.93, HBA 9, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: QDCFZMDANJYLAS-NJIWFKEJSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 733.74, ALogP 3.04, HBA 10, HBD 7, PSA 245.82, QED 0.05
Compound (SMILES): O=C(CN1CCS(=O)(=O)C[C@H](NC(=O)c2cc3ccccc3s2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: SDPSFSZQPDHRKL-CFLSSUJWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.54, ALogP -0.99, HBA 9, HBD 3, PSA 159.18, QED 0.45
Compound (SMILES): O=C(CN1CCS(=O)(=O)C[C@H](NC(=O)c2nccc3ccccc23)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: ANODMOSBERNBFW-CJUKTHODSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.49, ALogP -1.66, HBA 9, HBD 3, PSA 172.07, QED 0.41
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-n3cccc3)cc2)c1
InChIKey: ZLSUFGRBWKQUQB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 554.68, ALogP 3.71, HBA 9, HBD 0, PSA 104.98, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(N)ncc2c1
InChIKey: DXLSIJUGUJXUIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.44, ALogP 5.77, HBA 4, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: UTVABCSMEKUFLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.44, ALogP 5.92, HBA 4, HBD 2, PSA 66.91, QED 0.42
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4C)ccc3C)ccc2n1
InChIKey: VTKMDZCBBTUOHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.46, ALogP 6.23, HBA 4, HBD 2, PSA 66.91, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1SSc1cc3c(cc1S(N)(=O)=O)S(=O)(=O)NCN3)NCNS2(=O)=O
InChIKey: IOCNTZMEFCTTTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 588.72, ALogP -0.9, HBA 12, HBD 6, PSA 236.72, QED 0.23
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1
InChIKey: KGHQISWDCXQGHL-NPFVIJTESA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of estradiol to estrone conversion in MG63 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.46, ALogP 4.74, HBA 3, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2cccnc2)s1
InChIKey: GGJVIKJRBHCNKM-MAODMQOUSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of estradiol to estrone conversion in MG63 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.47, ALogP 3.86, HBA 4, HBD 1, PSA 53.43, QED 0.76
Compound (SMILES): O=C(CN1CCS(=O)(=O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: IJEMUOZOHBMZSW-ASCMOBCVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.51, ALogP -1.05, HBA 8, HBD 3, PSA 159.18, QED 0.45
Compound (SMILES): Cc1ccc(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)cc1
InChIKey: YFMNOAQQYQDPRP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
InChIKey: DVRSTRMZTAPMKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 535.57, ALogP 5.62, HBA 6, HBD 2, PSA 79.38, QED 0.32
Compound (SMILES): C[C@H]1CN(CCCC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@]12C=Cc1ccccc12
InChIKey: XPRHLFWRKKPHTO-BVZFJXPGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 510.52, ALogP 6.43, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1
InChIKey: HSIRMAVTZOFUEE-ZPMCFJSWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of estradiol to estrone conversion in MG63 cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 427.55, ALogP 3.63, HBA 5, HBD 1, PSA 74.68, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
InChIKey: HQMQBWSLPHAVOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 549.6, ALogP 5.93, HBA 6, HBD 2, PSA 79.38, QED 0.3
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](N)CC(C)C)c1
InChIKey: RZLPZBLBQNNVLZ-YKSBVNFPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human MC3R stably expressed in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 442.05, ALogP 5.22, HBA 3, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NC3CC3)ncc2c1
InChIKey: IZZSAERQBCCMSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.5, ALogP 6.76, HBA 4, HBD 2, PSA 66.91, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccncc2)c1
InChIKey: ZIVKXFKRGMYNGB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.59, ALogP 2.32, HBA 9, HBD 0, PSA 112.94, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccc(C#N)c2)c1
InChIKey: VRYFSXIIADGQNU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.62, ALogP 2.79, HBA 9, HBD 0, PSA 123.84, QED 0.32
Compound (SMILES): O=C([O-])COc1cccc(CN2CCC[C@@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: CGJLVAQLVZMIRX-GJFSDDNBSA-M
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from cloned human PGI2 receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 454.53, ALogP 5.81, HBA 5, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: MMJHUKOMQZXIPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.45, ALogP 6.31, HBA 4, HBD 3, PSA 78.94, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(C#N)cc2)c1
InChIKey: UTULHUYCFSMXCU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 514.62, ALogP 2.79, HBA 9, HBD 0, PSA 123.84, QED 0.32
Compound (SMILES): COc1cc(Br)c(OC)c2c1[C@H](CN)C2
InChIKey: MPBCKKVERDTCEL-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity at rat 5HT2A receptor expressed in NIH3T3 cells assessed as stimulation of phospholipase C-mediated IP production
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 272.14, ALogP 2.06, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): COc1cc(Br)c(OC)c2c1[C@@H](CN)C2
InChIKey: MPBCKKVERDTCEL-ZCFIWIBFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity at rat 5HT2A receptor expressed in NIH3T3 cells assessed as stimulation of phospholipase C-mediated IP production
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 272.14, ALogP 2.06, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): CNc1ncc2cc(-c3cc(Nc4nc5cc(C(F)(F)F)ccc5[nH]4)ccc3C)ccc2n1
InChIKey: XDGHTBHPIPZHLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 448.45, ALogP 6.29, HBA 5, HBD 3, PSA 78.52, QED 0.3
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)ncc2c1
InChIKey: RAWAQXBVMDKSIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 3903 nM (pChEMBL 5.409999847412109)
Descriptors: MW 235.29, ALogP 3.19, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(N(C)CCCN3CCOCC3)ncc2c1
InChIKey: WKGOYAITUGNCTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 577.65, ALogP 6.34, HBA 6, HBD 1, PSA 70.59, QED 0.26
Compound (SMILES): COC(=O)CS(=O)(=O)c1cc(Cl)c(C)cc1S(N)(=O)=O
InChIKey: YPCURFMEPZZXPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 341.79, ALogP 0.24, HBA 6, HBD 1, PSA 120.6, QED 0.78
Compound (SMILES): COC(=O)C(C)S(=O)(=O)c1cc(Cl)c(C)cc1S(N)(=O)=O
InChIKey: SSCZNHPGVYPRQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 1613 nM (pChEMBL 5.789999961853027)
Descriptors: MW 355.82, ALogP 0.63, HBA 6, HBD 1, PSA 120.6, QED 0.79
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S(=O)(=O)CC(=O)NN)cc1Cl
InChIKey: UQAWWVCJRQMWLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 341.8, ALogP -0.94, HBA 6, HBD 3, PSA 149.42, QED 0.37
Compound (SMILES): C=CCN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: BBJDHKUNEILAOY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.55, ALogP 1.91, HBA 8, HBD 0, PSA 100.05, QED 0.45
Compound (SMILES): C=C(C)CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: SVHNBCYOOFGBDY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.57, ALogP 2.3, HBA 8, HBD 0, PSA 100.05, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: NYTPJJDEMIZHPE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 596.76, ALogP 3.37, HBA 10, HBD 0, PSA 129.59, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(NC(=N)N)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)OCc2ccccc2)cc1
InChIKey: HYEXCVYTGASYJN-BIUOCNEMSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 816.81, ALogP 4.04, HBA 11, HBD 9, PSA 272.39, QED 0.04
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIKey: YEIASMOUYNOXGA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.41, ALogP 5.46, HBA 4, HBD 2, PSA 80.9, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1
InChIKey: NSOPDMYYXBLFIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 547.63, ALogP 7.08, HBA 5, HBD 2, PSA 70.15, QED 0.26
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S(=O)(=O)C(C)C(=O)NN)cc1Cl
InChIKey: DFCXRMYRCMOJDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 3415 nM (pChEMBL 5.46999979019165)
Descriptors: MW 355.83, ALogP -0.55, HBA 6, HBD 3, PSA 149.42, QED 0.37
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C#N)cc1
InChIKey: OHMYEZKFMQAYKQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 485.61, ALogP 4.19, HBA 6, HBD 0, PSA 82.23, QED 0.34
Compound (SMILES): C=C(Br)CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: SLBPKEUBXIAUGD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 518.44, ALogP 2.63, HBA 8, HBD 0, PSA 100.05, QED 0.41
Compound (SMILES): O=C(CN1CCSC[C@H](NC(=O)c2ccccc2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: OTVQTWYYKNLZPO-TVJRNMROSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.45, ALogP -0.89, HBA 7, HBD 3, PSA 125.04, QED 0.54
Compound (SMILES): O=C(CN1CCSC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: YUXQWIXGDUGSLM-TVJRNMROSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.45, ALogP 0.13, HBA 7, HBD 3, PSA 125.04, QED 0.52
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: MWULMTACIBZPGN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.01, ALogP 5.25, HBA 7, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCN3CCCC3)ncc2c1
InChIKey: RKNYQDPVAHZMFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.6, ALogP 6.69, HBA 5, HBD 2, PSA 70.15, QED 0.28
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1cccs1)c1ccc(C#N)cc1
InChIKey: YJNGMDBYFVYMGU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 491.64, ALogP 4.25, HBA 7, HBD 0, PSA 82.23, QED 0.33
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1
InChIKey: HAVQUHAYFMIFJN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 486.6, ALogP 3.58, HBA 7, HBD 0, PSA 95.12, QED 0.34
Compound (SMILES): O=C(CN1CCSC[C@H](NC(=O)c2cc3ccccc3s2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: KXHIZTNAACKCQA-CFLSSUJWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.54, ALogP 0.33, HBA 8, HBD 3, PSA 125.04, QED 0.55
Compound (SMILES): O=C(CN1CCSC[C@H](NC(=O)c2nccc3ccccc23)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: ORXAJYCJPXWIQD-CJUKTHODSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.5, ALogP -0.34, HBA 8, HBD 3, PSA 137.93, QED 0.52
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: FNYWVPCDXNSWSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 436.44, ALogP 5.92, HBA 4, HBD 2, PSA 66.91, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NC3CCN(C)CC3)ncc2c1
InChIKey: GSUDSWBWGLGBGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 533.6, ALogP 6.69, HBA 5, HBD 2, PSA 70.15, QED 0.3
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)C2(C)C
InChIKey: PTDUBPDLRWKSBQ-ZDUSSCGKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.35, ALogP 3.22, HBA 4, HBD 1, PSA 67.51, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(Nc3ccccc3)ncc2c1
InChIKey: JRNCQPTXPIPDSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 512.54, ALogP 7.93, HBA 4, HBD 2, PSA 66.91, QED 0.25
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: UAEKHSFNVUOOPP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.72, ALogP 2.43, HBA 11, HBD 0, PSA 129.07, QED 0.27
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)CO
InChIKey: XDUXBBDRILEIEZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to 120 mins
Measurement: Ki = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 310.35, ALogP 3.22, HBA 4, HBD 1, PSA 67.51, QED 0.82
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH]cn2)c2ccc(Br)cc2)Cc2ccccc2)c1
InChIKey: MZHRISKTSSXGIP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 529.46, ALogP 3.8, HBA 6, HBD 1, PSA 87.12, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccc2)c1
InChIKey: IJCDWDJDJPZXSX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 543.49, ALogP 3.81, HBA 7, HBD 0, PSA 76.26, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: KLTHRFBUGAHCDB-SWNFZKLOSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 708.73, ALogP 3.17, HBA 9, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: BXSDRFZOPSIGSI-XPKRSZDKSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 722.76, ALogP 3.31, HBA 9, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: YHWHZGNJXZQUQM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cc1cccc(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)c1
InChIKey: UXBVMEPFELTEOC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCCC2)c(Cl)cc1SSc1cc(Cl)c(C(=O)N2CCCC2)cc1S(N)(=O)=O
InChIKey: ODZBENYWAVMYME-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 639.63, ALogP 3.56, HBA 8, HBD 2, PSA 160.94, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCCC2)c(Cl)cc1S
InChIKey: ZUEWEISLZAHQML-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 320.82, ALogP 1.51, HBA 4, HBD 2, PSA 80.47, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1SSc1cc(Cl)c(C(=O)NCc2ccccc2)cc1S(N)(=O)=O
InChIKey: OOFZWRMOKSACHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 711.7, ALogP 4.95, HBA 8, HBD 4, PSA 178.52, QED 0.16
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)O[C@@H]1CCOC1
InChIKey: ZWWCAZDZUZLYET-DQLDELGASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 501.55, ALogP 4.36, HBA 6, HBD 3, PSA 97.92, QED 0.44
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOCC1
InChIKey: JBUDNBVFEGSCNW-JTSKRJEESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 499.57, ALogP 4.38, HBA 5, HBD 3, PSA 88.69, QED 0.44
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1
InChIKey: MCMLWTOYLYDICJ-YJBOKZPZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 474.52, ALogP 3.35, HBA 5, HBD 3, PSA 91.93, QED 0.54
Compound (SMILES): CC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: BDDHGMFOOKYNHZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 393.53, ALogP 3.25, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CCC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WYIBCWLEEYFLPE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.56, ALogP 3.64, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCC1)NC(=O)N1CCOCC1
InChIKey: FACZKPNWAPPTMQ-JXFKEZNVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 486.54, ALogP 3.49, HBA 5, HBD 3, PSA 91.93, QED 0.5
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)N1CCOCC1
InChIKey: RFIOGZCCMRDOHV-AVRDEDQJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 540.61, ALogP 3.85, HBA 6, HBD 3, PSA 91.93, QED 0.4
Compound (SMILES): CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-LRGONLHBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat hippocampal synaptosomes
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3cccc(C)c3)c1NC2
InChIKey: KTEORODSZODNSV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 4.26, HBA 7, HBD 2, PSA 77.53, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Oc3cccc(Br)c3)c1N(C)C2
InChIKey: AABTVDZTFBSBKN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.29, ALogP 4.79, HBA 7, HBD 0, PSA 65.94, QED 0.57
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: LIOLGHUQUQDMDF-AVRDEDQJSA-N
Target: Cathepsin Z (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBR2
Assay: Inhibition of cathepsin X
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 572.61, ALogP 2.53, HBA 7, HBD 3, PSA 126.07, QED 0.38
Compound (SMILES): C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: WMOMSFMNBOGEPA-AVRDEDQJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 460.59, ALogP 3.07, HBA 4, HBD 2, PSA 73.91, QED 0.66
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-BDTNDASRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat striatal synaptosomes
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-BHIFYINESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat hippocampal synaptosomes
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN(C)c1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIKey: VSRQARFUSCWMHO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 400.25, ALogP 3.41, HBA 5, HBD 2, PSA 87.07, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Sc3cccc(Br)c3)c1NC2
InChIKey: HNHXWUPOJFGKIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.33, ALogP 5.13, HBA 7, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccc(-c2cccc(F)c2)o1
InChIKey: QTNUFQXBWVAUMR-DEOSSOPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 561.58, ALogP 6.28, HBA 5, HBD 3, PSA 92.6, QED 0.19
Compound (SMILES): C[C@@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: JNAXFDJSLFWSBK-CVDCTZTESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 488.65, ALogP 3.85, HBA 4, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIKey: VTANGSDRFFLTSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 434.34, ALogP 6.47, HBA 4, HBD 1, PSA 50.7, QED 0.38
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: SYJXFKPQNSDJLI-HKEUSBCWSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: Inhibition of Tat peptide binding to HIV-1 TAR RNA
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.36, ALogP -5.12, HBA 10, HBD 8, PSA 203.46, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Sc3cccc(Cl)c3)c1NC2
InChIKey: XBLXPOWFZJHBPD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.88, ALogP 5.02, HBA 7, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1cc2ccccc2o1
InChIKey: YPSBEFUVYHZKGP-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 517.55, ALogP 5.63, HBA 5, HBD 3, PSA 92.6, QED 0.3
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccco1
InChIKey: ICZBEHKZUOAGHK-IBGZPJMESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 467.49, ALogP 4.48, HBA 5, HBD 3, PSA 92.6, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc(F)cc3Cl)c1NC2
InChIKey: KQCWEQIRGCTXLN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.81, ALogP 4.75, HBA 7, HBD 2, PSA 77.53, QED 0.65
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccoc1
InChIKey: WYNXACPMFXNYKR-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 467.49, ALogP 4.48, HBA 5, HBD 3, PSA 92.6, QED 0.45
Compound (SMILES): O=C(NCCNc1ccc(OC(F)(F)F)cc1)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCO1
InChIKey: QLZXOABUXQNTOZ-VQTJNVASSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 471.52, ALogP 3.75, HBA 5, HBD 3, PSA 88.69, QED 0.45
Compound (SMILES): CSc1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: CVJPWFPVQGXTIK-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity against human GLUR2 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 331.46, ALogP 5, HBA 4, HBD 1, PSA 61.09, QED 0.8
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccccc2)c1Br
InChIKey: MVDWLRCTJUXCCB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 357.18, ALogP 3.34, HBA 4, HBD 2, PSA 83.83, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc4ccccc4c3)c1NC2
InChIKey: LFTOKNMMPDLTKB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 5.11, HBA 7, HBD 2, PSA 77.53, QED 0.49
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)C1CCOC1
InChIKey: HWJLJSNGWQKGOO-OZBJMMHXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 471.52, ALogP 3.61, HBA 5, HBD 3, PSA 88.69, QED 0.45
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC1CCOCC1
InChIKey: NIYLYMJVTONMDJ-JTSKRJEESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 515.57, ALogP 4.75, HBA 6, HBD 3, PSA 97.92, QED 0.42
Compound (SMILES): CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: BQJFNSUGTXLHFL-UGKGYDQZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.59, ALogP 4.27, HBA 5, HBD 3, PSA 91.93, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(N[C@H](C)c3ccccc3)c1NC2
InChIKey: LPWLEMJTQPNOMS-CYBMUJFWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.45, ALogP 4.34, HBA 7, HBD 3, PSA 80.33, QED 0.61
Compound (SMILES): CC1(C)OB(c2ccc(C(NC(=N)N)OC(=O)c3cccnc3)cc2)OC1(C)C.O=C(O)C(F)(F)F
InChIKey: ZXNXHQSUUDGLMW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 396.26
Compound (SMILES): CS(=O)(=O)CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: LIZMSGSZTVNLRI-GMAHTHKFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 592.68, ALogP 3.3, HBA 7, HBD 3, PSA 126.07, QED 0.34
Compound (SMILES): O=C(NCCNc1ccc(OC(F)(F)F)cc1)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: ATELNRGJCKZWSF-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 486.54, ALogP 3.49, HBA 5, HBD 3, PSA 91.93, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Oc3cccc(Br)c3)c1NC2
InChIKey: KUIZDOBZXZUKOL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.26, ALogP 4.77, HBA 7, HBD 1, PSA 74.73, QED 0.64
Compound (SMILES): O=C(NCCNc1ccc(OC(F)(F)F)cc1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: APPKAZSWZRTNJZ-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 480.49, ALogP 2.77, HBA 5, HBD 3, PSA 91.93, QED 0.48
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1
InChIKey: KNOJAPCNRYZFOZ-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.5, ALogP 2.96, HBA 5, HBD 3, PSA 91.93, QED 0.52
Compound (SMILES): OC(c1ccc(N(Cc2ccccc2)CC(F)(F)F)c(Cl)c1)(C(F)(F)F)C(F)(F)F
InChIKey: WZWCXVXAVYKLCU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.74, ALogP 6.22, HBA 2, HBD 1, PSA 23.47, QED 0.53
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UWRRECCPOPWQFF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 377.33, ALogP 5.03, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CCC1(O)CC2c3cc(OC)c(OC)cc3CCN2CC1CC(C)C
InChIKey: TUNMGCULOKMBNJ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 347.5, ALogP 3.81, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): Cc1ccc(Cl)c(N(CC#N)c2cc(Nc3ccc(OC[C@@H](O)CN(C)C)cc3)ncn2)c1
InChIKey: FIRZNFNHYVXQPP-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 F82H/L83V/H84D/K89T mutant/CycA3
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 466.97, ALogP 4.15, HBA 8, HBD 2, PSA 97.54, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: JKCHNCUBXBYAJL-QHCPKHFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 573.49, ALogP 5.46, HBA 4, HBD 2, PSA 78.67, QED 0.42
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JXNGDSIPMBNTNL-HJOGWXRNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human glycosylated C-terminal catalytic ACE domain using Cbz-Phe-His-Leu substrate by fluorogenic end point activity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 494.59, ALogP 2.45, HBA 5, HBD 6, PSA 157.54, QED 0.18
Compound (SMILES): c1ccc2/c(=N/CCCCCCC/N=c3\c4ccccc4nc4n3CCCC4)n3c(nc2c1)CCCC3
InChIKey: GIMUKLKOMKVEDQ-QTDLIUEZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 76.91 nM (pChEMBL 7.110000133514404)
Descriptors: MW 494.69, ALogP 5.51, HBA 6, HBD 0, PSA 60.36, QED 0.3
Compound (SMILES): CC1=C2c3ccc(O)cc3CC2(Cc2ccccc2)CCC1=O
InChIKey: ADTLCXAJDYLQPZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha L384M/M421G mutant
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 304.39, ALogP 4.31, HBA 2, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): O=C1CCC2(Cc3ccccc3)Cc3c(ccc4[nH]ncc34)C2=C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: QVVZKGBRCGNLJU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha L384M/M421G mutant
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 517.67, ALogP 6.49, HBA 4, HBD 1, PSA 58.22, QED 0.3
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCCC(C)(C)c3ccc(Cl)cc3)C2)C1
InChIKey: ZIYMZLIFVYQZGG-JSOSNVBQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 641.18, ALogP 7.32, HBA 3, HBD 1, PSA 55.89, QED 0.28
Compound (SMILES): c1ccc2/c(=N/CCCCCCC/N=c3\c4ccccc4nc4n3CCCCC4)n3c(nc2c1)CCCCC3
InChIKey: ULFJNPNHAXUVGS-KUPVJLDFSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 24.43 nM (pChEMBL 7.610000133514404)
Descriptors: MW 522.74, ALogP 6.29, HBA 6, HBD 0, PSA 60.36, QED 0.26
Compound (SMILES): c1ccc2/c(=N/CCCCCCC/N=c3\c4ccccc4nc4n3CCCCCC4)n3c(nc2c1)CCCCCC3
InChIKey: VONLTYRKEZGXEY-QYQVJVQQSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 26.73 nM (pChEMBL 7.570000171661377)
Descriptors: MW 550.8, ALogP 7.07, HBA 6, HBD 0, PSA 60.36, QED 0.22
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: CILDPQKNQAUATK-NIWPVQCVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 12360 nM (pChEMBL 4.909999847412109)
Descriptors: MW 584.84, ALogP 8.29, HBA 4, HBD 2, PSA 100.9, QED 0.25
Compound (SMILES): c1ccc2c(NCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: XCTLFKXGBMSLLN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 520.77, ALogP 8.8, HBA 4, HBD 2, PSA 49.84, QED 0.18
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QGWNDRXFNXRZMB-UUOKFMHZSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y231
Assay: Inhibition of human recombinant alpha1,3-fucosyltransferase 9 using GDP-[14C]-fucose preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 443.2, ALogP -2.45, HBA 12, HBD 7, PSA 252.57, QED 0.23