lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(-c2ccc(-c3ccc(O)cc3)s2)cc1
InChIKey: NTAJNMDKXYZMKZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in brain homogenates
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 267.35, ALogP 4.37, HBA 3, HBD 2, PSA 46.25, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc(N(C)C)cc3)s2)cc1
InChIKey: SGKKDSSXZZANCX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in brain homogenates
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.43, ALogP 5.16, HBA 3, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCCC5)c4c2)CCC3)n1
InChIKey: BUPOPEPJCVXMNX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 426.57, ALogP 4.7, HBA 6, HBD 0, PSA 51.77, QED 0.45
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3cccc(OC)c3OC)cc21
InChIKey: SAGBOZXSVVDBPC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 381.54, ALogP 5.88, HBA 4, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): Cn1cnc(NCc2ccc3ccccc3n2)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: VFDRTXUIXBLCBJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.89, ALogP 5.03, HBA 8, HBD 2, PSA 93.69, QED 0.39
Compound (SMILES): Cc1ccccc1-c1ccc(N2CCN(C)CC2)nc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OSYVUOXSTALYLM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 550.55, ALogP 6.12, HBA 4, HBD 0, PSA 39.68, QED 0.36
Compound (SMILES): c1ccc(CN2CC(CNCCCc3c[nH]c4ccccc34)Oc3ccccc32)cc1
InChIKey: WQZDAFQSPAHESA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 108.75 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.55, ALogP 5.16, HBA 3, HBD 2, PSA 40.29, QED 0.39
Compound (SMILES): CN(C)c1ccc(-c2ccc(-c3ccc(O)cc3)s2)cc1
InChIKey: QUXDYDILULEWHW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in brain homogenates
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 295.41, ALogP 4.85, HBA 3, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc(NCCF)cc3)s2)cc1
InChIKey: AXPCASKKVQNPKC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in brain homogenates
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 327.42, ALogP 5.47, HBA 3, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCCCC5)c4c2)CCC3)n1
InChIKey: YYAOGZMGXIQAJJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 440.6, ALogP 5.09, HBA 6, HBD 0, PSA 51.77, QED 0.42
Compound (SMILES): CN(C)CCCn1cnc2ccc(-c3c(-c4ccccn4)nn4c3CCC4)cc21
InChIKey: ACNITJMLOMTVSK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.5, ALogP 3.86, HBA 6, HBD 0, PSA 51.77, QED 0.5
Compound (SMILES): Cn1cnc(NCc2cccc3ncccc23)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: FKYWSZYVHGDUPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.89, ALogP 5.03, HBA 8, HBD 2, PSA 93.69, QED 0.39
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4ccccc4n3)[C@H]12
InChIKey: VPMOTCNUJNNUFN-ZYUVNURJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.49, ALogP 5.25, HBA 3, HBD 0, PSA 39.19, QED 0.69
Compound (SMILES): Fc1ccc2[nH]cc(CCNCC3CN(c4ccccc4)c4ccccc4O3)c2c1
InChIKey: NRBFTMKCXJZQSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 7.14 nM (pChEMBL 8.149999618530273)
Descriptors: MW 401.49, ALogP 5.04, HBA 3, HBD 2, PSA 40.29, QED 0.44
Compound (SMILES): CN1CC(CNCCc2c[nH]c3ccc(F)cc23)Oc2cc(Cl)ccc21
InChIKey: RHAILIIWDRRHNA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 42.58 nM (pChEMBL 7.369999885559082)
Descriptors: MW 373.86, ALogP 3.99, HBA 3, HBD 2, PSA 40.29, QED 0.66
Compound (SMILES): CCOC(=O)Cn1cc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc1=O.O=C(O)C(F)(F)F
InChIKey: JKPSHUKYPYVFIR-ABNYFBKISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.49, ALogP 2.08, HBA 6, HBD 1, PSA 94.63, QED 0.68
Compound (SMILES): C[C@@H](c1ccc(-c2cc(Br)c(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: PEKNYOVSJWJUCU-IMAQHAHESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.33, ALogP 2.82, HBA 4, HBD 1, PSA 68.33, QED 0.8
Compound (SMILES): CCOC(=O)C(F)(F)n1cc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc1=O.O=C(O)C(F)(F)F
InChIKey: KYVWBFOLLUTTJG-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.47, ALogP 2.63, HBA 6, HBD 1, PSA 94.63, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2cn(C)c(=O)cc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: QPCCNQWPTGCHGO-BXIOXCQXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.42, ALogP 2.19, HBA 4, HBD 1, PSA 68.33, QED 0.89
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)ccc21
InChIKey: CKPPJIQWWSHKBB-SJCJKPOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 349.26, ALogP 4.28, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): CNC(=O)c1ccc2c(c1)[C@H](c1ccc(Cl)c(Cl)c1)CC[C@@H]2NC
InChIKey: MFRFEHWQLFFQLQ-UGSOOPFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 363.29, ALogP 4.54, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(=O)N(C)C)ccc21
InChIKey: GWNPJZXWVMSYBY-LIRRHRJNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 377.32, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)N1CCCC1
InChIKey: DZPRZIZTCNWQFO-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 341.25, ALogP 3.23, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JNYTZYMYWLIIEV-KCYRRHQLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.49, ALogP 3.64, HBA 4, HBD 1, PSA 68.33, QED 0.66
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(=O)O)ccc21
InChIKey: PRPQDTYJTKSLKO-SJCJKPOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 350.25, ALogP 4.88, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2CC1O
InChIKey: QFUCSEIKNTUPPA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 326.35, ALogP 3.59, HBA 5, HBD 3, PSA 83.06, QED 0.64
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(C(C)(C)C)cc2)o1
InChIKey: DXPJRFUAXOWMTL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 403.49, ALogP 4.52, HBA 8, HBD 2, PSA 93.69, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: CETPVHGKBOTXDY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 324.29, ALogP 1.4, HBA 5, HBD 2, PSA 101.57, QED 0.66
Compound (SMILES): CC(C)(C(=O)Nc1ccccc1-c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DIMLTFVHIUSASS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 451.41, ALogP 7.31, HBA 1, HBD 1, PSA 29.1, QED 0.41
Compound (SMILES): [3H]c1cc(C(=O)c2c(N)sc3c2CCCC3)cc([3H])c1Cl
InChIKey: OTZVBZFYMFTYKH-PTGCLLIWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Affinity for adenosine A1 receptor in CHO membranes
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 291.8, ALogP 4.09, HBA 3, HBD 1, PSA 43.09, QED 0.85
Compound (SMILES): CC[C@@H](CNc1ccc(OCC(=O)OC(C)(C)C)cc1)NC(=O)[C@H](CC(C)C)Nc1cccc(-c2ccccc2)c1
InChIKey: BTOMSKDBHJZUFG-DHIFEGFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 559.75, ALogP 6.91, HBA 6, HBD 3, PSA 88.69, QED 0.19
Compound (SMILES): CC(C)c1ccc(Nc2nnc(-c3c(NCc4ccncc4)ncn3C)o2)cc1
InChIKey: VUVNNHBIORGOAG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 389.46, ALogP 4.34, HBA 8, HBD 2, PSA 93.69, QED 0.49
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(OC(F)(F)Cl)cc2)o1
InChIKey: OXKXXXGUZPQGGS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 447.83, ALogP 4.39, HBA 9, HBD 2, PSA 102.92, QED 0.38
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cccc(C(N)=O)c21
InChIKey: MQFDETILCHDOAZ-ZBEGNZNMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.26, ALogP 4.28, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): CNC(=O)c1cccc2c1[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1
InChIKey: TUDVVMCZTNBXMS-SJCJKPOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 363.29, ALogP 4.54, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cccc(C(=O)N(C)C)c21
InChIKey: PHROHJIYKYCBCW-UGSOOPFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.32, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HCNNJLLLMSVTFH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 550.55, ALogP 6.12, HBA 4, HBD 0, PSA 39.68, QED 0.36
Compound (SMILES): NCc1c(Cl)cccc1Oc1ccccc1
InChIKey: SNTOZVXKDWQFEW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 233.7, ALogP 3.59, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncccc4F)c3)cnc2n1
InChIKey: ILFZZMYJRPZIPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 366.37, ALogP 3.96, HBA 5, HBD 1, PSA 63.31, QED 0.6
Compound (SMILES): COc1ccc2nc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)ccc2c1
InChIKey: RVLNPSPWESYAGX-PWWPZNDESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 391.51, ALogP 5.26, HBA 4, HBD 0, PSA 48.42, QED 0.67
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(Cl)ccc4n3)[C@H]12
InChIKey: WURWWXFORLUBMO-AZWBFLDOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 395.93, ALogP 5.91, HBA 3, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc([S+](C)[O-])cc21
InChIKey: KUDFJDYXEMEWNB-OAUVRVJYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.33, ALogP 4.92, HBA 2, HBD 1, PSA 35.09, QED 0.78
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(C)(=O)=O)cc21
InChIKey: JSMCJJAIEPJIIJ-UGSOOPFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 384.33, ALogP 4.58, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: LTYFMNXMFYEYSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 368.48, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.86
Compound (SMILES): Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WAXQNWCZJDTGBU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 578.6, ALogP 6.79, HBA 4, HBD 0, PSA 39.68, QED 0.31
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Cl)c(C(F)(F)F)c2)o1
InChIKey: JVPRKVYXSKAMGM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 449.82, ALogP 4.89, HBA 8, HBD 2, PSA 93.69, QED 0.43
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)cc(C(N)=O)c21
InChIKey: MHJZXDDQSMFDMW-ZBEGNZNMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.29, ALogP 3.38, HBA 3, HBD 3, PSA 98.21, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YYGQCFRBGJXGDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 368.48, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CCYKOZZFYFTEIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 12150 nM (pChEMBL 4.920000076293945)
Descriptors: MW 382.51, ALogP 2.47, HBA 5, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): CC(C)CN1CC(CNCCc2c[nH]c3ccc(F)cc23)Oc2ccccc21
InChIKey: SBHYFFVEUPXWKL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 51.48 nM (pChEMBL 7.289999961853027)
Descriptors: MW 381.5, ALogP 4.36, HBA 3, HBD 2, PSA 40.29, QED 0.6
Compound (SMILES): CN1CC(CNCCc2c[nH]c3ccccc23)Oc2ccccc21
InChIKey: WXOWLLOGJHAWBT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 321.42, ALogP 3.2, HBA 3, HBD 2, PSA 40.29, QED 0.71
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccc4[nH]ccc4c2)CCC3)nc1
InChIKey: QHMHAHQOXJQUDW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.37, ALogP 4.04, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCCC5)c4c2)CCC3)nc1
InChIKey: MRWVGMSSTRXBOX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 412.54, ALogP 4.39, HBA 6, HBD 0, PSA 51.77, QED 0.47
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)c(NS(C)(=O)=O)cc21
InChIKey: FUNFIWMUTFWLPO-GTNSWQLSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.37, ALogP 3.65, HBA 4, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(=O)O)c(NS(C)(=O)=O)cc21
InChIKey: TZMILLWOFHAFNQ-GTNSWQLSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 443.35, ALogP 4.25, HBA 4, HBD 3, PSA 95.5, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)CCNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YRDLWMVIQTZWJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 12045 nM (pChEMBL 4.920000076293945)
Descriptors: MW 396.53, ALogP 2.52, HBA 5, HBD 2, PSA 106.33, QED 0.78
Compound (SMILES): CN1CC(CNCCc2c[nH]c3ccc(F)cc23)Oc2ccccc21
InChIKey: HKSQZWVTISLPTG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 12.43 nM (pChEMBL 7.909999847412109)
Descriptors: MW 339.41, ALogP 3.34, HBA 3, HBD 2, PSA 40.29, QED 0.7
Compound (SMILES): COc1cc2c(c(Cl)c1Cl)C(=O)C(CCN(C)[C@@H](CO)C(=O)O)(c1ccccc1)C2=O
InChIKey: PYGWLXDQXXPREL-XLEXHMCLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [14C]glycine into human JAR cells expressing human GlyT1
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 466.32, ALogP 3.09, HBA 6, HBD 2, PSA 104.14, QED 0.58
Compound (SMILES): c1ccc2c(c1)NCC(CNCCc1c[nH]c3ccccc13)O2
InChIKey: QUYCUSPRDZCQJY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 89.75 nM (pChEMBL 7.050000190734863)
Descriptors: MW 307.4, ALogP 3.17, HBA 3, HBD 3, PSA 49.08, QED 0.63
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccc4[nH]cnc4c2)CCC3)nc1
InChIKey: SVBDCIYLLHNPPR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 301.35, ALogP 3.43, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(CC3CC3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: ILFSNGOAWMXLEY-ZYXYXVSESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.49, ALogP 2.93, HBA 4, HBD 1, PSA 68.33, QED 0.81
Compound (SMILES): COc1ccc(NCCNC(=O)C2(Oc3ccccc3)CCCCC2)cc1
InChIKey: IIXBMNYYWLYPSX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 368.48, ALogP 4.01, HBA 4, HBD 2, PSA 59.59, QED 0.69
Compound (SMILES): C1=C2CN3CC[C@]45c6ccccc6N6[C@@H]7OCC=C8CN9CC[C@]%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]64)[C@H]2C[C@H]35)[C@H]%10[C@H]7[C@H]8C[C@H]9%11
InChIKey: CIRUUTNLDXXBKU-HCKBHOMASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS dissociation from muscarinic M2 receptor in Na,K,Pi buffer
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 584.76, ALogP 4.27, HBA 6, HBD 0, PSA 31.42, QED 0.43
Compound (SMILES): CN(C)Cc1c2n(c3ccccc13)Cc1c(CN(C)C)c3ccccc3n1C2
InChIKey: PUDDOANNCQNPJM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS dissociation from muscarinic M2 receptor in Na,K,Pi buffer
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 372.52, ALogP 4.13, HBA 4, HBD 0, PSA 16.34, QED 0.47
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc(CO)c3)cc1n2C1CC1
InChIKey: XAJJUFKXNKKIQI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.42, ALogP 3.54, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CC2CNc3ccccc3O2)C1
InChIKey: VSXPSCOXEGOPID-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 8.37 nM (pChEMBL 8.079999923706055)
Descriptors: MW 345.45, ALogP 4.13, HBA 3, HBD 2, PSA 40.29, QED 0.75
Compound (SMILES): CCCN1CC(CN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)Oc2c(OC)cccc21
InChIKey: KBGIAHKLLKPEIS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 22.58 nM (pChEMBL 7.650000095367432)
Descriptors: MW 435.54, ALogP 5.08, HBA 4, HBD 1, PSA 40.73, QED 0.59
Compound (SMILES): Cc1cc(=O)n(C)cc1-c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DISANSFBBVESSS-XUZVUQJVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.46, ALogP 2.36, HBA 4, HBD 1, PSA 68.33, QED 0.9
Compound (SMILES): C[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)C)c3ccccc3n1C2.[I-].[I-]
InChIKey: YUIBGCSVGUWIHQ-UHFFFAOYSA-L
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 402.59, ALogP 4.42, HBA 2, HBD 0, PSA 9.86, QED 0.39
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(CO)cc3)cc1n2C1CC1
InChIKey: YCVBALOHZCSOAU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 382.42, ALogP 3.54, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): CCN(CC)c1cc(Nc2ccc(S(N)(=O)=O)cc2)n2ncnc2n1
InChIKey: QZYYANMOAVILCF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using 100 uM ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.43, ALogP 1.36, HBA 8, HBD 2, PSA 118.51, QED 0.68
Compound (SMILES): CC[C@@H](CNc1ccc(OCC(=O)OC(C)(C)C)cc1)NC(=O)C1(Nc2cccc(-c3ccccc3)c2)CCCCC1
InChIKey: LQAXLONNTRHUGX-NDEPHWFRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 571.76, ALogP 7.2, HBA 6, HBD 3, PSA 88.69, QED 0.2
Compound (SMILES): COc1ccc2c(c1OC)C[N+]1(C)CCc3cc4c(cc3C1C2)OCO4
InChIKey: IPABSWBNWMXCHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.43, ALogP 3.23, HBA 4, HBD 0, PSA 36.92, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1
InChIKey: LVRKQJAEQWVSCM-HAQNSBGRSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using 100 uM ATP
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 402.48, ALogP 1.2, HBA 9, HBD 4, PSA 153.32, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1
InChIKey: AALKGMAUAAHNQK-HDJSIYSDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using 100 uM ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 430.54, ALogP 1.8, HBA 9, HBD 3, PSA 130.54, QED 0.54
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)C(=O)c2ccccc21
InChIKey: XFTAXSAPJPVWNZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 283.26, ALogP 2.19, HBA 3, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): O=C1NC(=O)c2cccc(NC(=O)c3ccccc3)c2C1=O
InChIKey: WXTWECMQVXQLNG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 294.27, ALogP 1.39, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): O=C1NC(=O)c2ccc(NC(=O)c3ccccc3)cc2C1=O
InChIKey: OSLRLKXACWCHJX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 294.27, ALogP 1.39, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): C=Cc1cc(O)cc2c1-c1ccc(O)c(C)c1CC2
InChIKey: GEXAPRXWKRZPCK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 252.31, ALogP 3.81, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): COc1ccc(NCCNC(=O)C2(Oc3ccc(C4CCCCC4)cc3)CCCCC2)cc1
InChIKey: MEQQPULXCZCLRM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 450.62, ALogP 6.05, HBA 4, HBD 2, PSA 59.59, QED 0.46
Compound (SMILES): COc1ccc(NCCNC(=O)C2(Nc3ccccc3)CCCCC2)cc1
InChIKey: JSIFCSPUWAJZHU-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 367.49, ALogP 4.04, HBA 4, HBD 3, PSA 62.39, QED 0.62
Compound (SMILES): CC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)C1
InChIKey: GLWXMYOBTQMICW-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.49, ALogP 4.22, HBA 5, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): CC(=O)N1CCC[C@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)C1
InChIKey: GLWXMYOBTQMICW-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.49, ALogP 4.22, HBA 5, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): Clc1cncc(Cl)c1N/N=C/c1ccccc1-c1ccccc1
InChIKey: DEKCAXGKHUYNLQ-LSHDLFTRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 342.23, ALogP 5.5, HBA 3, HBD 1, PSA 37.28, QED 0.5
Compound (SMILES): Cc1ccccc1-c1ccccc1/C=N/Nc1c(Cl)cncc1Cl
InChIKey: RIMRBFFCTVLKNY-AUEPDCJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 356.26, ALogP 5.81, HBA 3, HBD 1, PSA 37.28, QED 0.47
Compound (SMILES): COc1ccc(NC[C@@H](C)NC(=O)C2(Nc3cccc(-c4ccccc4)c3)CCCCC2)cc1
InChIKey: BVAQYWYOIIQSRL-JOCHJYFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 457.62, ALogP 6.09, HBA 4, HBD 3, PSA 62.39, QED 0.36
Compound (SMILES): CC[C@@H](CNc1ccc(OC)cc1)NC(=O)C1(Nc2cccc(-c3ccccc3)c2)CCCCC1
InChIKey: VLWARWUZFQLFRN-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 471.65, ALogP 6.48, HBA 4, HBD 3, PSA 62.39, QED 0.32
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCCC1
InChIKey: IHBAVXVTGLANPI-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 170.26, ALogP 0.59, HBA 2, HBD 1, PSA 46.33, QED 0.66
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)C1CCOC1
InChIKey: YZIQMIAREGGHFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99755
Assay: Inhibition of PIP5Kalpha (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.42, ALogP 3.86, HBA 5, HBD 2, PSA 76.14, QED 0.72
Compound (SMILES): COc1cc2c(c(Cl)c1Cl)C(=O)C(CCN(C)CC(=O)O)(c1ccccc1)C2=O
InChIKey: TUEGQSDTELQDFR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [14C]glycine into human JAR cells expressing human GlyT1
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 436.29, ALogP 3.73, HBA 5, HBD 1, PSA 83.91, QED 0.67
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@](N)(CO)CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: YOEFEZPCOMSRQU-AFUQACQSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Uterotonic activity against OT receptor in Wistar rat in absence of magnesium
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1114.28
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(OC(F)(F)F)cc2)o1
InChIKey: DGNUQLFQESEHEK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 431.38, ALogP 4.12, HBA 9, HBD 2, PSA 102.92, QED 0.45
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(C(F)(F)F)cc2)o1
InChIKey: OJYUHOMVZDAJEB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 415.38, ALogP 4.24, HBA 8, HBD 2, PSA 93.69, QED 0.49
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(=O)OC)cc21
InChIKey: DACQOKGPDFDFGY-UGSOOPFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.27, ALogP 4.97, HBA 3, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cccc(C(=O)O)c21
InChIKey: JAPHVUWBEYMUCG-ZBEGNZNMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 350.25, ALogP 4.88, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): CCC[C@@H](CNc1ccc(OC)cc1)NC(=O)C1(Nc2cccc(-c3ccccc3)c2)CCCCC1
InChIKey: LFZMCHZIBJJSJS-NDEPHWFRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 485.67, ALogP 6.87, HBA 4, HBD 3, PSA 62.39, QED 0.28
Compound (SMILES): COc1cc2c(c(Cl)c1Cl)C(=O)C(CCN(C)CC(=O)O)(c1ccc(F)cc1)C2=O
InChIKey: KKJUURMUZVOPFR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [14C]glycine into human JAR cells expressing human GlyT1
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 454.28, ALogP 3.86, HBA 5, HBD 1, PSA 83.91, QED 0.64
Compound (SMILES): CCN(C(=O)c1ccc(C#N)cc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZPVWDVAAUFFDHR-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 416.32, ALogP 4.54, HBA 3, HBD 1, PSA 64.33, QED 0.74
Compound (SMILES): COc1ccc(NC[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1
InChIKey: AGKAVQUKOATYJW-AVRDEDQJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 411.55, ALogP 3.76, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1cc(O)ccc12
InChIKey: JVSYWKIVBHXUKB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 242.23, ALogP 2.67, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(=O)O)cc21
InChIKey: NSIMWGJISYLRDI-SJCJKPOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 350.25, ALogP 4.88, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CC(=O)O)cc21
InChIKey: UPTXQSAYNARODX-UGSOOPFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 364.27, ALogP 4.81, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C[S+](C)[O-])cc21
InChIKey: MLTWEZLEOAHOAA-SMWAQBJTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 382.36, ALogP 5.06, HBA 2, HBD 1, PSA 35.09, QED 0.75
Compound (SMILES): c1ccn2ccnc2c1
InChIKey: UTCSSFWDNNEEBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from A2A receptor in rat striatal membrane in presence of A1 receptor agonist N6-cyclopentyladenosine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 118.14, ALogP 1.33, HBA 2, HBD 0, PSA 17.3, QED 0.51
Compound (SMILES): CCN(C(=O)c1ccncc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: RNWLFGIPIJCAAQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 392.3, ALogP 4.06, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): Cc1ccc(Nc2nnc(-c3c(NCc4ccncc4)ncn3C)o2)c(F)c1
InChIKey: UBOJVWAIWFGKDG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 379.4, ALogP 3.67, HBA 8, HBD 2, PSA 93.69, QED 0.53
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(NCc2ccc3c(c2)OCO3)o1
InChIKey: UQKIMTZGDDFLIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.42, ALogP 2.82, HBA 10, HBD 2, PSA 112.15, QED 0.48
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21
InChIKey: HGBGXSPIBLZGHS-SJCJKPOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.32, ALogP 3.83, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21
InChIKey: HGBGXSPIBLZGHS-YVEFUNNKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 385.32, ALogP 3.83, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CN[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21
InChIKey: HGBGXSPIBLZGHS-SJKOYZFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 385.32, ALogP 3.83, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)[C@@H]1CCC[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: KHYNGGVKOMNOKG-JWQCQUIFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 589.64, ALogP 4.59, HBA 5, HBD 2, PSA 118.8, QED 0.38
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H]1CCC[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: LRLSGOVHRYWCKO-WOJBJXKFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 434.46, ALogP 4.28, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Br)cc2)o1
InChIKey: AJZGSQPKBOEMBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 426.28, ALogP 3.98, HBA 8, HBD 2, PSA 93.69, QED 0.48
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(-c3ccccc3)cc2)o1
InChIKey: QZAKYVQBEWOWAU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.48, ALogP 4.89, HBA 8, HBD 2, PSA 93.69, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: XJTLHCNJZZEQCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 376.49, ALogP 1.28, HBA 7, HBD 2, PSA 132.11, QED 0.83
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2cc1OC
InChIKey: IMYVCWQAHSYYOO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 400.44, ALogP 4.64, HBA 6, HBD 2, PSA 85.37, QED 0.49
Compound (SMILES): COc1c(C)cc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1C
InChIKey: YHDGNBGQARWTQO-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 425.57, ALogP 3.99, HBA 4, HBD 3, PSA 79.46, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(CCC(O)[C@@H]2CCC[C@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: MTDQYDCYUIQURV-JAZPPYFYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 499.55, ALogP 4.01, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): O=C(NC[C@@H]1CCC[C@H]1C(O)CCc1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: UOIDISPSJISPQH-ICTUGDKOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.35, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): COc1ccc(NCCNC(=O)C2(Oc3cccc(-c4ccccc4)c3)CCCCC2)cc1
InChIKey: YESRSFKTUOURLZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 444.58, ALogP 5.67, HBA 4, HBD 2, PSA 59.59, QED 0.42
Compound (SMILES): COc1ccc(NCCNC(=O)C2(Oc3ccc(-c4ccccc4)cc3)CCCCC2)cc1
InChIKey: MKYNFYPCLKTPIZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 444.58, ALogP 5.67, HBA 4, HBD 2, PSA 59.59, QED 0.42
Compound (SMILES): CC(C)C(=O)N(CCCCC#N)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: OREZBGBKIZUJOU-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.36, ALogP 4.68, HBA 3, HBD 1, PSA 64.33, QED 0.52
Compound (SMILES): CC(=O)N1CCCC(C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)C1
InChIKey: GLWXMYOBTQMICW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.49, ALogP 4.22, HBA 5, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): COc1cc(C)c(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)c(C)c1
InChIKey: RNVBYSSYXDLACM-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 425.57, ALogP 3.99, HBA 4, HBD 3, PSA 79.46, QED 0.5
Compound (SMILES): O=C(NCCc1ccccc1)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: DAYQZMPDWCIRNC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 400.42, ALogP 2.68, HBA 7, HBD 5, PSA 144.67, QED 0.43
Compound (SMILES): OC(CCc1ccccc1)[C@@H]1CCC[C@H]1COCc1cc(Cl)cc(Cl)c1
InChIKey: UNWUNGTVSHEQRF-UTCGOKLKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.35, ALogP 5.92, HBA 2, HBD 1, PSA 29.46, QED 0.6