lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(O)CCc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: IRMUYQYPOXNJGA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 283.33, ALogP 2.67, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): CCC[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: ZCEMDTIEWXOTEJ-SWLSCSKDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 387.45, ALogP 1.16, HBA 7, HBD 0, PSA 107.05, QED 0.51
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NO
InChIKey: CTXUBBUSWZWRHF-VQCQRNETSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 452.51, ALogP 2.65, HBA 5, HBD 5, PSA 132.55, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H](Nc1cccc(Br)c1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NO
InChIKey: VRMDCFJXPVIGJZ-LVXYXVKQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 487.4, ALogP 3.99, HBA 4, HBD 5, PSA 106.25, QED 0.23
Compound (SMILES): CN(C)CC1CC2c3cc(F)ccc3Cc3ccc(F)cc3N2O1
InChIKey: GEDGEGJCGBTAON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 330.38, ALogP 3.68, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccc(F)cc3N2O1
InChIKey: MSQRTETUBFIHMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): N#Cc1cccc(CN2CCC3(CC2)NC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)c1
InChIKey: FEYZOHQAXQSELX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 510.44, ALogP 4.68, HBA 4, HBD 1, PSA 76.44, QED 0.48
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS[C@H]12
InChIKey: VGRZYXLVWWCRRJ-WCQYABFASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 1.08, HBA 7, HBD 0, PSA 82.14, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H](Nc1cccc(C(F)(F)F)c1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NO
InChIKey: OYCCNMPHDDSKDL-LVXYXVKQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 476.5, ALogP 4.25, HBA 4, HBD 5, PSA 106.25, QED 0.24
Compound (SMILES): CCCO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS[C@H]12
InChIKey: ILLVOJYNCIPPGX-DZGCQCFKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 371.46, ALogP 1.86, HBA 7, HBD 0, PSA 82.14, QED 0.52
Compound (SMILES): CC(C)n1cnc2c(NC3CCCC3)nc(NCCCO)nc21
InChIKey: QTJTZEQEKPLJHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 318.43, ALogP 2.56, HBA 7, HBD 3, PSA 87.89, QED 0.68
Compound (SMILES): CN(O)CCCc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: ZDONBHLZQROJJK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 297.35, ALogP 3.06, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): CCN(O)CCc1ccc2c(c1)Cc1ccccc1CO2
InChIKey: GGTMKLIANRVFDW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 283.37, ALogP 3.42, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O=C(NC(C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NO)c1ccccc1)OCc1ccccc1
InChIKey: PPJZDGFAFOOGHM-MIHMCVIASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 486.53, ALogP 3.37, HBA 5, HBD 5, PSA 132.55, QED 0.18
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: NBHAMBQTQHPTSS-WCQYABFASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.4, ALogP -0.24, HBA 8, HBD 0, PSA 116.28, QED 0.49
Compound (SMILES): CCC(C)O[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS[C@H]12
InChIKey: GEKKKOGMENHPOP-KLVOWCRYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 385.48, ALogP 2.24, HBA 7, HBD 0, PSA 82.14, QED 0.51
Compound (SMILES): O=C(CN1CCCCC1)N1CCc2c(nc(O)c3ccccc23)C1
InChIKey: VEHVZHNSSRGOFW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 325.41, ALogP 2.31, HBA 4, HBD 1, PSA 56.67, QED 0.92
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): CN(C)CCc1c(C(=O)NCc2ccccc2)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12
InChIKey: HSNKNLJVZSIGFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor in calf caudate homogenates.
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 475.59, ALogP 3.07, HBA 4, HBD 3, PSA 97.54, QED 0.41
Compound (SMILES): Cc1cccc2c1Cc1ccccc1C1CC(CN(C)C)ON21
InChIKey: KTWZXHKXAGXWOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): O=C(O)c1ccccc1NC(=O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O
InChIKey: CEDSQQIFSPOFDF-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.49, ALogP 4.52, HBA 3, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIKey: DQSKSPGAGGAIOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membrane expressed as Ki
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 384.87, ALogP 4.16, HBA 6, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): O=C(O)C(COCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NUTAGQDBBZLJPH-YFHSQZFMSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 489.57, ALogP 3.97, HBA 4, HBD 3, PSA 112.93, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc(-c3ccccc3)cc2)cc1
InChIKey: PZGRHNUIXLWAPW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 426.49, ALogP 3.06, HBA 5, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): CCCCO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS[C@H]12
InChIKey: JEGYKAJXJQHNHH-GOEBONIOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 385.48, ALogP 2.25, HBA 7, HBD 0, PSA 82.14, QED 0.38
Compound (SMILES): CCC(C)[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](CC1CCCN(C(=N)N)C1)C(=O)c1nccs1
InChIKey: CYTMVCMTUQPYOF-PHJFPFEVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 609.8, ALogP 2.52, HBA 7, HBD 3, PSA 152.79, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NO
InChIKey: FNHDGEUBZULOQF-KNXBSLHKSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 466.54, ALogP 3.04, HBA 5, HBD 5, PSA 132.55, QED 0.23
Compound (SMILES): CCCO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: SBUNCFLCJFJJKM-DZGCQCFKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.45, ALogP 0.54, HBA 8, HBD 0, PSA 116.28, QED 0.47
Compound (SMILES): O=C(CCN1CCCCC1)N1CCc2[nH]c(=O)c3cc(F)ccc3c2C1
InChIKey: CTOQXIXQHAILCA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 357.43, ALogP 2.43, HBA 3, HBD 1, PSA 56.41, QED 0.92
Compound (SMILES): O=C1NC2CCCCC2c2ccccc21
InChIKey: CQQBPJQEIHYWQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 201.27, ALogP 2.46, HBA 1, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): Oc1nc2cnccc2c2ccccc12
InChIKey: RGJWBNVVXDVAMV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 196.21, ALogP 2.49, HBA 3, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)C(C)(C)C)cc1
InChIKey: TUZPTIWMMRICKC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.38, ALogP 0.99, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): CCC(C)N(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: MICNEWMYBPETEW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 316.38, ALogP 0.99, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: GSAQRKUOGUGHHL-JAZPPYFYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.52, ALogP 3.79, HBA 3, HBD 3, PSA 103.7, QED 0.48
Compound (SMILES): O=C(O)CCCNC(=O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O
InChIKey: QJELJDHYIVQIJV-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of enkephalinase activity in membranes prepared from rabbit
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 397.47, ALogP 3.16, HBA 3, HBD 3, PSA 103.7, QED 0.48
Compound (SMILES): O=C([O-])C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)NCCCO.[Na+]
InChIKey: SQVICQOEGHDISU-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.46, ALogP 2.68, HBA 3, HBD 3, PSA 86.63, QED 0.53
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)C[C@@H](Cc2ccccc2)C(=O)O)ccc1O
InChIKey: DFPOXBVSWKYBDM-WOJBJXKFSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 447.49, ALogP 4.22, HBA 4, HBD 4, PSA 123.93, QED 0.35
Compound (SMILES): COc1ccc(CN(CC(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: FVEJQZRUPDCJKK-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 380.42, ALogP 1.4, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): O=C(Cc1ccncc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: QIVUVRPLLRMTDC-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 432.95, ALogP 3.7, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: IXRIZRKBHVSTSP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity expressed as concentration required to inhibit the binding of [125I]T3 to human thyroid hormone-alpha
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 496.48, ALogP 5.6, HBA 6, HBD 2, PSA 144.48, QED 0.24
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)ccc1SCC(=O)c1ccc(Cl)cc1Cl
InChIKey: HLNBUDHCWAOLKD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity expressed as concentration required to inhibit the binding of [125I]T3 to human thyroid hormone-alpha
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 472.4, ALogP 5.14, HBA 6, HBD 0, PSA 56.89, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(F)(F)F)cc1
InChIKey: QPQUTTGIKCBKTK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.3, ALogP 0.75, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): O=C(OCCCCCCCCCCc1ccccc1)c1cc(O)c(O)c(O)c1
InChIKey: BOLVKNJMKZTVBF-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 386.49, ALogP 5.32, HBA 5, HBD 3, PSA 86.99, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2cccc(OC)c2)cc1
InChIKey: HHNUCMCBLNOEAY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.42, ALogP 1.4, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCN2CCCCC2)CC(=O)NO)cc1
InChIKey: YEHKZVNFGURGEX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 371.46, ALogP 0.68, HBA 6, HBD 2, PSA 99.18, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccn1
InChIKey: TWSXPFLYZMZDMH-NTCAYCPXSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.33, ALogP 2.5, HBA 6, HBD 1, PSA 81.01, QED 0.69
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCc1ccccc1)CC2
InChIKey: VBFCKBBGHPJVIS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 2.66, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): CC(=O)N(C)/N=C1\CC2(CCN(C)CC2)OC1C
InChIKey: GAWJTXLJIILYAH-WYMLVPIESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 253.35, ALogP 1.09, HBA 4, HBD 0, PSA 45.14, QED 0.66
Compound (SMILES): O=C([O-])C(Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)[O-].[Na+].[Na+]
InChIKey: AIIXDRMEBZVNDU-ITZHZPBFSA-L
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 459.54, ALogP 3.99, HBA 3, HBD 3, PSA 103.7, QED 0.38
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)c1cc(O)c(O)c(O)c1
InChIKey: RVBFYPXDIKAGGS-FLPKSHQQSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 442.6, ALogP 7.11, HBA 5, HBD 3, PSA 86.99, QED 0.18
Compound (SMILES): O=C1NC2(CCN(S(=O)(=O)CCc3cccc4ccccc34)CC2)C(=O)N1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IKANDILRQJBOOG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 613.58, ALogP 5.34, HBA 4, HBD 1, PSA 86.79, QED 0.3
Compound (SMILES): CC(C(=O)O)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
InChIKey: QWFAMXAVDCZEBZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes[PMNS] (in vitro)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 357.41, ALogP 5.16, HBA 3, HBD 1, PSA 59.42, QED 0.54
Compound (SMILES): O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): O=C(OCCCCCCCCc1ccccc1)c1cc(O)c(O)c(O)c1
InChIKey: QDNJMKNAVWYFAH-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.43, ALogP 4.54, HBA 5, HBD 3, PSA 86.99, QED 0.33
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O)NO
InChIKey: SQKJVVHTCNZPPO-CHWSQXEVSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against recombinant human Leukotriene A4 hydrolase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.35, ALogP 0.82, HBA 4, HBD 3, PSA 106.94, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CN(Cc2cccc(F)c2)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIKey: KRCUWCAUDKTMPB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for inhibitory activity against 5-lipoxygenase in human polymorphonuclear leukocytes[PMNS]
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.55, ALogP 6.86, HBA 4, HBD 1, PSA 62.66, QED 0.24
Compound (SMILES): c1ccc2nc(COc3cccc4ccccc34)ccc2c1
InChIKey: NZLDBNPKNBCGEN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes[PMNS]
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 285.35, ALogP 4.97, HBA 2, HBD 0, PSA 22.12, QED 0.53
Compound (SMILES): CN1C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2(CCN(C(=O)c3cccc4ccccc34)CC2)C1=O
InChIKey: ZUXQUMYFXGYDFL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 563.5, ALogP 5.95, HBA 3, HBD 0, PSA 60.93, QED 0.29
Compound (SMILES): Sc1nc(-c2ccccc2)nn1Cc1ccccc1
InChIKey: WNNGZVCTVPBUNB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 267.36, ALogP 3.28, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): O=C(OCCCCc1ccccc1)c1cc(O)c(O)c(O)c1
InChIKey: RZBZARNZHJAAIA-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 302.33, ALogP 2.98, HBA 5, HBD 3, PSA 86.99, QED 0.43
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1ccc(F)cc1)CC2
InChIKey: NNXYSTMMMHUVPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.5, ALogP 3.58, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1ccccc1)CC2
InChIKey: SPPBTNFMHDABPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 363.51, ALogP 3.44, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCc1ccccc1)CC2
InChIKey: DWZMSKKFIPPHML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 349.48, ALogP 3.05, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(Cc2ccc(O)cc2)C(=O)NO)cc1
InChIKey: AZLPLQRRFWWDQE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 456.52, ALogP 2.71, HBA 6, HBD 3, PSA 116.17, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](COC(C)(C)C)C(=O)NO)cc1
InChIKey: MGKWVMCFDBSVCJ-LJQANCHMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 436.53, ALogP 2.58, HBA 6, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccccc2)cc1
InChIKey: QCLOBJCDRHHNCL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 350.4, ALogP 1.39, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): Cn1ccc2c3c(ccc21)N(C(=O)Nc1cccnc1)CC3
InChIKey: WWORPZXUCHHSOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor expressed in 293 cells using [3H]ketanserin
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): Cn1ccc2c3c(ccc21)N(C(=O)Nc1cccnc1)CCC3
InChIKey: POOWHIHRODVUFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor expressed in 293 cells using [3H]ketanserin
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.37, ALogP 3.56, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: OJZZJTLBYXHUSJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(C)C(=O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: DRBRCGUBFYECNJ-JFRVYOLMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested in vitro for the inhibition of Squalene synthase activity, measured using juvenile male rat liver microsomes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 650.72, ALogP 2.82, HBA 10, HBD 5, PSA 214.19, QED 0.15
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(OCC2CCCCC2)cc1
InChIKey: POWDSMHQGXHJER-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 398.53, ALogP 2.8, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): CCCCCCCC(=O)N/N=C1\CC2(CCN(C)CC2)OC1C
InChIKey: UEZDCSUAQJCNJF-KNTRCKAVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 323.48, ALogP 3.09, HBA 4, HBD 1, PSA 53.93, QED 0.58
Compound (SMILES): CCCCCCC(=O)N/N=C1\CC2(CCN(C)CC2)OC1C
InChIKey: PKIQEUSPWBDVPK-OBGWFSINSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.45, ALogP 2.7, HBA 4, HBD 1, PSA 53.93, QED 0.61
Compound (SMILES): CCCCCC(=O)N/N=C1\CC2(CCN(C)CC2)OC1C
InChIKey: NPWIQOFVFASCNW-SAPNQHFASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.43, ALogP 2.31, HBA 4, HBD 1, PSA 53.93, QED 0.63
Compound (SMILES): CC1OC2(CCN(C)CC2)C/C1=N\NC(=O)C(C)(C)C
InChIKey: PMTKYBAYTPAYOQ-FOWTUZBSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 281.4, ALogP 1.78, HBA 4, HBD 1, PSA 53.93, QED 0.75
Compound (SMILES): CCc1cc(NCN2C(=O)c3ccccc3C2=O)c(O)nc1C
InChIKey: HEJZGGFJHZQHRW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 311.34, ALogP 2.32, HBA 5, HBD 2, PSA 82.53, QED 0.85
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1)S2
InChIKey: HHKAOUMVRGSKLS-AXDSSHIGSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor. 
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 467.53, ALogP 1.39, HBA 10, HBD 6, PSA 187.76, QED 0.31
Compound (SMILES): N=C(CCl)N(N)S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIKey: YKYDITUQZQFOQD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity expressed as concentration required to inhibit the binding of [125I]T3 to human thyroid hormone-alpha
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 488.14, ALogP 4.43, HBA 7, HBD 2, PSA 139.62, QED 0.15
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3ccccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: XYKWYUBQHGYYKO-SAMUMNIESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus NS3 protease
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 697.83, ALogP 4.21, HBA 7, HBD 4, PSA 167.03, QED 0.22
Compound (SMILES): CC(C)C(CO)Nc1nc(NCc2cccc(O)c2)c2ncn(C(C)C)c2n1
InChIKey: TUSYHQBFGFIWOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.48, ALogP 3.15, HBA 8, HBD 4, PSA 108.12, QED 0.47
Compound (SMILES): Sc1nc(-c2cccnc2)nn1Cc1ccccc1
InChIKey: VPSGJRQXODKPDO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 < 4600 nM (pChEMBL 5.336999893188477)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 43.6, QED 0.74
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: SWNJNQBYQIREKX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 354.35, ALogP 1.86, HBA 4, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: MTIKEXSWCQTDKS-VXKWHMMOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.49, ALogP 4.52, HBA 3, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): O=C([O-])CCCNC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)[O-].[Na+].[Na+]
InChIKey: KGUIYSKNXMKITD-WUMQWIPTSA-L
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of enkephalinase activity in membranes prepared from rabbit
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 397.47, ALogP 3.16, HBA 3, HBD 3, PSA 103.7, QED 0.48
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)C(CS)Cc1ccccc1
InChIKey: GWCXHVZCYNRBKJ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 317.41, ALogP 2.5, HBA 4, HBD 4, PSA 69.56, QED 0.49
Compound (SMILES): CCCCCCOc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1
InChIKey: MEGRMEXCUOBMOZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 386.51, ALogP 2.8, HBA 5, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): CC(C)CCOc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1
InChIKey: GATKQMPWFHNBFF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 372.49, ALogP 2.26, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): O=C(OC1CC2CCCC1N2)c1ccccc1
InChIKey: AKLGENRCHBXEKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: The binding affinity was measured as inhibition of binding of [3H]- quinuclidinyl benzilate to Muscarinic acetylcholine receptor M1 in membranes of CHO cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 231.29, ALogP 2.13, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CCCC(=O)N/N=C1\CC2(CCN(C)CC2)OC1C
InChIKey: NWOLLVODPMIBDP-NTCAYCPXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 267.37, ALogP 1.53, HBA 4, HBD 1, PSA 53.93, QED 0.79
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(N)cc1
InChIKey: VHYXHLISNBMNNB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.37, ALogP 0.42, HBA 5, HBD 3, PSA 112.73, QED 0.4
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)OCc1cccc(C(F)(F)F)c1)C(=O)N[C@H](Cc1cscn1)C(=O)NO
InChIKey: BIIYBJBRUNFSSR-CSMYWGQOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 502.52, ALogP 3.04, HBA 7, HBD 4, PSA 129.65, QED 0.29
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3c(F)cccc3N2O1
InChIKey: QBPDZEVGAGDUQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(C2=NNC(=O)C3CCCCC23)cc1OC
InChIKey: QKTDYBBFKUXEOZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2-mediated cAMP hydrolysis for 30 mins by colorimetric assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 288.35, ALogP 2.34, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)NCC(=O)O)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: CLTPTVXEACHECI-GXFFZTMASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.34, ALogP -2.38, HBA 8, HBD 2, PSA 156.38, QED 0.38
Compound (SMILES): N[C@@H](Cc1c(O)noc1-c1ccccc1)C(=O)O
InChIKey: JCXLPVAAGYNKBT-VIFPVBQESA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for the inhibition of binding of [3H]glycine to NMDA receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.24, ALogP 1, HBA 5, HBD 3, PSA 109.58, QED 0.74
Compound (SMILES): Sc1nc(-c2ccc(Cl)cc2Cl)nn1Cc1cccc(Oc2ccccc2)c1
InChIKey: VGWBEDMOOQUIKD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 428.34, ALogP 6.38, HBA 5, HBD 1, PSA 39.94, QED 0.38
Compound (SMILES): Sc1nc(-c2ccc(Cl)cc2Cl)nn1Cc1ccc(Cl)cc1
InChIKey: DGRVFDNWWKFZTG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.69, ALogP 5.24, HBA 4, HBD 1, PSA 30.71, QED 0.64
Compound (SMILES): CCCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: KUIYHMJCKWAKMA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase (ES)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 299.39, ALogP 2.81, HBA 4, HBD 1, PSA 86.46, QED 0.56
Compound (SMILES): Sc1nc(-c2ccc(Cl)cc2Cl)nn1Cc1ccccc1
InChIKey: FPUIQOKDKODNJK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 336.25, ALogP 4.59, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): c1ccc(CCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: BGDZXIKVCVQJFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 294.44, ALogP 3.83, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CN(O)C(=O)CCc1ccc2c(c1)Cc1ccccc1CO2
InChIKey: YGAOTBPXVDJZCS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 297.35, ALogP 2.95, HBA 3, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc21
InChIKey: OPQGFIAVPSXOBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.43, ALogP 2.81, HBA 7, HBD 3, PSA 87.89, QED 0.55
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCN(C)CC1
InChIKey: RQQHTDNUQZRYBY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding at A2A adenosine receptor in bovine striatal membrane
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 427.94, ALogP 3.34, HBA 7, HBD 0, PSA 63.49, QED 0.44
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1Br)C(=O)N[C@H](Cc1cscn1)C(=O)NO
InChIKey: QQGLWJZGBBZMRF-CSMYWGQOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 513.41, ALogP 2.78, HBA 7, HBD 4, PSA 129.65, QED 0.29
Compound (SMILES): Cc1cccc(NC(=O)N2CCC3(CC2)NC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)c1
InChIKey: JADGYJSQQQKTON-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 528.45, ALogP 5.15, HBA 3, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: FVIKFBIXNDQJFF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 361.9, ALogP 4.35, HBA 6, HBD 1, PSA 55.63, QED 0.38
Compound (SMILES): Cn1ccc2cc3c(cc21)CCCN3C(=O)Nc1cccnc1
InChIKey: ITVMJNOYTVOMMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor expressed in 293 cells using [3H]ketanserin
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.37, ALogP 3.56, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CCOCCNc1c(C(=O)OCC)cnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: QEYGZICPOWNCFL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membrane expressed as Ki
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 416.91, ALogP 4.04, HBA 7, HBD 1, PSA 78.27, QED 0.31
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCOCC1
InChIKey: VHCHHBWRTJDFKN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membrane expressed as Ki
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 414.89, ALogP 3.42, HBA 7, HBD 0, PSA 69.48, QED 0.45
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCc1ccccc1
InChIKey: JCURUTCUWDBWQW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membrane expressed as Ki
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 434.93, ALogP 5.2, HBA 6, HBD 1, PSA 69.04, QED 0.3
Compound (SMILES): Nc1nc(N)c(SCC2CCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc3C2)c(O)n1
InChIKey: ZGMCQEIDLHETAQ-HTLJXXAVSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor. 
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 481.56, ALogP 1.35, HBA 10, HBD 6, PSA 201.75, QED 0.28
Compound (SMILES): CCc1cc(CCCSc2c(N)nc(N)nc2O)sc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: YBDNVGJNYGPGFB-NSHDSACASA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor. 
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.57, ALogP 1.74, HBA 10, HBD 6, PSA 201.75, QED 0.19
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)N(C)CC(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: DWBSIKTVHPBTTQ-WMLDXEAASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.48, ALogP -0.78, HBA 9, HBD 0, PSA 136.59, QED 0.38
Compound (SMILES): COc1ccc(CN[C@@H](C)C(N)=O)cc1
InChIKey: BIBSSUNARPRKNY-QMMMGPOBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]pentazocine binding to Opioid receptor sigma 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 208.26, ALogP 0.66, HBA 3, HBD 2, PSA 64.35, QED 0.75
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc([N+](=O)[O-])cc1)CC2
InChIKey: ADEWDPHDHCJVIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 410.47, ALogP 2.79, HBA 6, HBD 1, PSA 87.95, QED 0.43
Compound (SMILES): Sc1nc(-c2ccc(Cl)c(Cl)c2)nn1Cc1ccccc1
InChIKey: IYOIFRHNXSDUQS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.25, ALogP 4.59, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)OCc1cc(Cl)cc(Cl)c1)C(=O)N[C@H](Cc1cscn1)C(=O)NO
InChIKey: QIEUCDVYVUAQQV-SSKCKEOISA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 503.41, ALogP 3.32, HBA 7, HBD 4, PSA 129.65, QED 0.29