lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc2[nH]c(-c3cnc4ccccc4n3)nc12
InChIKey: KBVMQLRZERGALQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 280.72, ALogP 3.83, HBA 3, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): CSc1cccc2[nH]c(-c3cnc4ccccc4n3)nc12
InChIKey: HAMGUANOHQDGAL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 292.37, ALogP 3.9, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3Cc3nn[nH]n3)c2)ccc2c(C(F)(F)F)noc12
InChIKey: GVEKQMWTSBRZTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Functional activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 500.48, ALogP 5.16, HBA 8, HBD 1, PSA 103.88, QED 0.26
Compound (SMILES): CCSc1cccc2[nH]c(-c3cnc4ccccc4n3)nc12
InChIKey: IHVQPVYBIZVMSJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 306.39, ALogP 4.29, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc2[nH]c(-c3cnc4ccccc4n3)nc12
InChIKey: RDSFCGCNTCJZOD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 291.27, ALogP 3.08, HBA 5, HBD 1, PSA 97.6, QED 0.45
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(-c3ccccc3)noc12
InChIKey: GRIXWELRVVWUAG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Functional activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.55, ALogP 6.33, HBA 6, HBD 1, PSA 86.72, QED 0.22
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: DMGBQZXHAZWKHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Functional activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 484.55, ALogP 6.33, HBA 6, HBD 1, PSA 86.72, QED 0.22
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O
InChIKey: MGVBEWOSAICSFV-ASIRHVQNSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity for VEGF by BIAcore solution affinity assay
Measurement: Kd = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1167.2
Compound (SMILES): OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O[C@@H]5[C@@H](OCc6ccccc6)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: SONDXABJHPYTSI-PMROWCQISA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity for VEGF by BIAcore solution affinity assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 918.85, ALogP -9.7, HBA 26, HBD 16, PSA 415.98, QED 0.07
Compound (SMILES): CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O
InChIKey: ZQWFRZPIKFIIKE-AILZVELYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity for VEGF by BIAcore solution affinity assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 940.94, ALogP -8.54, HBA 26, HBD 16, PSA 415.98, QED 0.05
Compound (SMILES): COc1ccc(-c2nc3c(O)nc4ccc(C)cc4n3n2)cc1
InChIKey: NBEMRJHTWXYMPT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from cloned human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 306.33, ALogP 2.97, HBA 6, HBD 1, PSA 72.54, QED 0.62
Compound (SMILES): c1ccc2nc(-c3nc4ccccc4[nH]3)cnc2c1
InChIKey: AYFBMQMYJRNGIM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 246.27, ALogP 3.17, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: TWVYNPULGKGJOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Functional activity at human PPAR gamma in Huh7 cells by transactivation assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 476.45, ALogP 5.69, HBA 6, HBD 1, PSA 86.72, QED 0.3
Compound (SMILES): Nc1nc2ccc(Cl)cc2n2nc(-c3ccccc3)nc12
InChIKey: FHUOEWFZJRKATG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 295.73, ALogP 3.18, HBA 5, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc[nH]c12
InChIKey: CGCPCNSRHIHPCV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Functional activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 1209 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.48, ALogP 5.01, HBA 4, HBD 2, PSA 76.48, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2C)C(C(N)=O)CCC1
InChIKey: KOYPMFDJDZCEPA-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.32, ALogP 2.39, HBA 2, HBD 1, PSA 48.02, QED 0.82
Compound (SMILES): COc1ccc(-c2nc3c(N)nc4ccc(Cl)cc4n3n2)cc1
InChIKey: CIFHDXKENKUWEC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from cloned human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 325.76, ALogP 3.19, HBA 6, HBD 1, PSA 78.33, QED 0.61
Compound (SMILES): Cc1nc2c([nH]1)c1nc(C)[nH]c1c1nc(C)[nH]c21
InChIKey: UWUCIHVBCVYCBJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 240.27, ALogP 2.24, HBA 3, HBD 3, PSA 86.04, QED 0.44
Compound (SMILES): CC1CSc2nc3nnnc-3c(O)n21
InChIKey: KOIWVFDTYCBKFB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 209.23, ALogP 0.55, HBA 7, HBD 1, PSA 76.72, QED 0.64
Compound (SMILES): NC(=O)C1CCCC2c3cc(Cl)ccc3NC12
InChIKey: NYORQUCSPQVLTE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1 (unknown origin)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 250.73, ALogP 2.5, HBA 2, HBD 2, PSA 55.12, QED 0.8
Compound (SMILES): CCc1nc2c3[nH]c(C)nc3c3[nH]c(C)nc3c2[nH]1
InChIKey: JPHCEKFEMHLWHY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 146.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 254.3, ALogP 2.49, HBA 3, HBD 3, PSA 86.04, QED 0.49
Compound (SMILES): CCc1nc2c([nH]1)c1nc(C)[nH]c1c1nc(CC)[nH]c12
InChIKey: XYNWEBRTRYLKMU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 268.32, ALogP 2.75, HBA 3, HBD 3, PSA 86.04, QED 0.52
Compound (SMILES): CCc1nc2c([nH]1)c1nc(CC)[nH]c1c1nc(CC)[nH]c21
InChIKey: LYALQSWCHUWEAF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 104.2 nM (pChEMBL 6.980000019073486)
Descriptors: MW 282.35, ALogP 3, HBA 3, HBD 3, PSA 86.04, QED 0.54
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CCCCCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O
InChIKey: CKSDYJASHNGOOS-KTXOUVACSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 677.84, ALogP 4.54, HBA 12, HBD 5, PSA 186.07, QED 0.13
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C#N)c[nH]c12
InChIKey: UQTWKTKHAGSRJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Functional activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 5211 nM (pChEMBL 5.28000020980835)
Descriptors: MW 431.49, ALogP 4.88, HBA 5, HBD 2, PSA 100.27, QED 0.35
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(=O)C(F)(F)F)c[nH]c12
InChIKey: GHGWDIVXERLYFN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Functional activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 502.49, ALogP 5.75, HBA 5, HBD 2, PSA 93.55, QED 0.2
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(-c3ccccc3)[nH]c12
InChIKey: YRFJWRCVNFMVHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Functional activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.58, ALogP 6.67, HBA 4, HBD 2, PSA 76.48, QED 0.21
Compound (SMILES): CCOC(=O)Cn1c(CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc2ccccc21
InChIKey: PZVVDRYHHWKNGZ-WNJJXGMVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Functional bioactivity against delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.1698 nM (pChEMBL 9.770000457763672)
Descriptors: MW 583.69, ALogP 3.06, HBA 8, HBD 3, PSA 139.78, QED 0.26
Compound (SMILES): COc1ccc2[nH]c(-c3cnc4ccccc4n3)nc2c1
InChIKey: PQWHSWHSLXLDCB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 276.3, ALogP 3.18, HBA 4, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Oc1c2nnnc-2nc2n1CCS2
InChIKey: NVDLXXNQSLZJIY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 195.21, ALogP -0.02, HBA 7, HBD 1, PSA 76.72, QED 0.6
Compound (SMILES): NC(=O)C1CCCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: ABIVOOWWGYJNLV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibitory activity against recombinant human SIRT3 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.74, ALogP 3.12, HBA 1, HBD 2, PSA 58.88, QED 0.76
Compound (SMILES): Cc1cc2nc(-c3cnc4ccccc4n3)[nH]c2cc1C
InChIKey: CINPIEHCQFOLGK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 274.33, ALogP 3.79, HBA 3, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): Cc1cc(Cl)cc2[nH]c(-c3cnc4ccccc4n3)nc12
InChIKey: XDMKSMUNVABQNX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 294.75, ALogP 4.13, HBA 3, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): Clc1cc(Cl)c2[nH]c(-c3cnc4ccccc4n3)nc2c1
InChIKey: WDSMKZXZLZTCFS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 315.16, ALogP 4.48, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: HXBKPYIEQLLNBK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.44, ALogP 5.95, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCOCCOc1nc(-c2ccc(C(=O)O)c(F)c2)sc1C
InChIKey: HSAOETBFVAWNRP-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.42, ALogP 4.15, HBA 5, HBD 1, PSA 68.65, QED 0.69
Compound (SMILES): CN(C(=O)[C@H]1Cc2ccccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: PWERZIHXAWNERU-QKNQBKEWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.46, ALogP 2.26, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): CN(C(=O)C1CCc2cc(NS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: YBAZUMJZTZPERU-ZOAFEQKISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 473.6, ALogP 2.02, HBA 6, HBD 2, PSA 99.18, QED 0.64
Compound (SMILES): CN(C(=O)[C@@H]1Cc2ccccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: PWERZIHXAWNERU-ZVDOUQERSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 366.46, ALogP 2.26, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): CN(C(=O)[C@H]1CCc2ccccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: WOIKPFROCVLXKE-TUNNFDKTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 380.49, ALogP 2.65, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): CCCCCCCN(CCCCCNc1ccc(-c2ccccc2)nn1)C(=O)Nc1ccc(F)cc1F
InChIKey: LVXRNPYYYWSPQE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Hi5 cells
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 509.65, ALogP 7.51, HBA 4, HBD 2, PSA 70.15, QED 0.21
Compound (SMILES): CN(C(=O)c1cc2ccccc2o1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: OBAUTCBNHLMCFH-RBUKOAKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity at delta opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.45, ALogP 3.31, HBA 4, HBD 1, PSA 56.92, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: OOESVMPMXGNEHV-ZOAFEQKISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity at delta opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.51, ALogP 2.21, HBA 5, HBD 2, PSA 82.11, QED 0.74
Compound (SMILES): COC(=O)Nc1ccc2c(c1)C[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: VMJRNRWFFHGSDM-TUNNFDKTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 439.51, ALogP 2.43, HBA 6, HBD 2, PSA 91.34, QED 0.72
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(C(=O)O)c1
InChIKey: ZPEIYPUOQMCHAO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.38, ALogP 2.83, HBA 4, HBD 3, PSA 95.5, QED 0.79
Compound (SMILES): COC(=O)NCc1ccc2c(c1)CC[C@@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: PNDTYSVYFUUGGI-ZDXQCDESSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 467.57, ALogP 2.5, HBA 6, HBD 2, PSA 91.34, QED 0.65
Compound (SMILES): COC(=O)CSC[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: IZICDKSTJHYQIZ-ZFWWWQNUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 327.88, ALogP 3.28, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(N)=O)C1
InChIKey: PGEIIWZORYQALB-JSGCOSHPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 312.87, ALogP 2.59, HBA 3, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CN(C(=O)[C@@H]1CCc2ccccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: WOIKPFROCVLXKE-VWPQPMDRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.49, ALogP 2.65, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CCC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: UZNYQBPYWSEMLM-JCVDRHSJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity at delta opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.54, ALogP 2.6, HBA 5, HBD 2, PSA 82.11, QED 0.73
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NC[C@H]4CC[C@H](C(=O)NCCN5C6CCC5[C@@H](C(=O)OC)[C@@H](c5ccc(Cl)c(Cl)c5)C6)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: NYBAGOILAMMUMR-NCHKHCDFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human SERT expressed in COS7 cells
Measurement: Ki = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1037.14
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccccc1
InChIKey: WXVLIIDDWFGYCV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 241.25, ALogP 2.64, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(O)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: KHLLDLLKRUGXCV-FHRQCFKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 939.17, ALogP 4.67, HBA 11, HBD 7, PSA 237.33, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(C)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1O
InChIKey: CHKFIUAMEUVMNR-FHRQCFKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 939.17, ALogP 4.67, HBA 11, HBD 7, PSA 237.33, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)N(C)C)N(C)C
InChIKey: WQLMNYRHCQXDKA-QYXCYUBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 873.15, ALogP 5.68, HBA 8, HBD 4, PSA 145.76, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)NCCCc1nc(O)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@H](Cc2c(C)cc(O)cc2C)N(C)C)nc1C)N(C)C
InChIKey: GDJAYRWKBABTAT-VRNAFJHGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 981.25, ALogP 5.49, HBA 11, HBD 5, PSA 191.77, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(O)c(CCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: QSLVDGURDXVNRV-OYVXWBFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 925.14, ALogP 4.28, HBA 11, HBD 7, PSA 237.33, QED 0.07
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2CCNC(=O)CCCN1CCCc2cc3c(cc21)C(C)(C)C1=CC(=[N+](C)C)C=CC1=C3.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OOXDSSIGOMBXFF-WKIMUTGTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human SERT expressed in COS7 cells
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 730.8, ALogP 7.34, HBA 5, HBD 1, PSA 64.89, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: JSRJJBASKHLXAZ-YZNAZWRISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 788.99, ALogP 3.69, HBA 8, HBD 6, PSA 191.32, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: VJIXEMXKNBJTQB-GCGBLBKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 817.04, ALogP 4.47, HBA 8, HBD 6, PSA 191.32, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: WGSCXEFFOVZNEM-QCSGVJIWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 873.15, ALogP 6.03, HBA 8, HBD 6, PSA 191.32, QED 0.06
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)CCC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: ACGXEHCYMVMMDU-ZPVUCFGCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 473.6, ALogP 1.55, HBA 6, HBD 2, PSA 99.18, QED 0.63
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): CNC(=O)CSC[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: LLLFWZQWZWPGBA-ZFWWWQNUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 326.89, ALogP 2.85, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCOC(=O)[C@@H]4C5CCC(C[C@@H]4c4ccc(Cl)c(Cl)c4)N5C)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: YTXXRXPLJHCYAH-NUUPQPAYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human SERT expressed in COS7 cells
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1011.1
Compound (SMILES): CCSc1nnc(N2C(=O)c3ccc(C(=O)c4ccc(C(=O)O)cc4)cc3C2=O)s1
InChIKey: GMWVRNOUXHNKPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 439.47, ALogP 3.38, HBA 8, HBD 1, PSA 117.53, QED 0.27
Compound (SMILES): CC(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIKey: NMVOUGNPVVJWHF-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 317.77, ALogP 3.86, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CCCS(=O)(=O)Nc1ccc2c(c1)CC[C@@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: CFVDZEBIIWCJDD-ARNLJNQMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 501.65, ALogP 2.8, HBA 6, HBD 2, PSA 99.18, QED 0.55
Compound (SMILES): CN(C(=O)[C@H]1CCc2cc(CNS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: DRIJKZBDCJQFOM-WMTXJRDZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 487.62, ALogP 1.7, HBA 6, HBD 2, PSA 99.18, QED 0.59
Compound (SMILES): CN(C(=O)[C@@H]1CCc2cc(CNS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: DRIJKZBDCJQFOM-ZDXQCDESSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.62, ALogP 1.7, HBA 6, HBD 2, PSA 99.18, QED 0.59
Compound (SMILES): CC(C)(C)N1CCN(c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIKey: VVHHYOKLNYKAAP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 501.68, ALogP 4.35, HBA 5, HBD 2, PSA 88.47, QED 0.57
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)cc2)CCCCC1
InChIKey: AZNDDHOZPWLFFK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 509.63, ALogP 2.02, HBA 6, HBD 3, PSA 131.4, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)CC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: BCTLSZQHWJZWPH-RUYIAYPLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.57, ALogP 1.16, HBA 6, HBD 2, PSA 99.18, QED 0.64
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(C4(F)CCNCC4)cc3)cc2)CCCCC1
InChIKey: YWFBKMXYOUWUFR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.57, ALogP 3.97, HBA 4, HBD 3, PSA 94.02, QED 0.57
Compound (SMILES): CCCS(=O)(=O)NCc1ccc2c(c1)C[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: LUHWSRYUHCKNDP-JBRSBNLGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 501.65, ALogP 2.09, HBA 6, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): CSC(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIKey: GWLCCOWVBUEMSV-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.28, ALogP 4.6, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCN4C5CCC4[C@@H](C(=O)OC)[C@@H](c4ccc(Cl)c(Cl)c4)C5)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: WYURUVQXJTWRLS-QEJKBDCMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human SERT expressed in COS7 cells
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1011.1
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Antagonistic activity at mouse CCR1 in CHO-K1 cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): COC(=O)NCc1ccc2c(c1)CC[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: PNDTYSVYFUUGGI-WMTXJRDZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 467.57, ALogP 2.5, HBA 6, HBD 2, PSA 91.34, QED 0.65
Compound (SMILES): CN(C)c1ccc(C(=O)NC2(C(=O)NCC#N)CCCCC2)cc1
InChIKey: CIKGBCAQPJZAOZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 328.42, ALogP 1.83, HBA 4, HBD 2, PSA 85.23, QED 0.81
Compound (SMILES): CN(C)c1ccc(-c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)cc1
InChIKey: SKRZAIKACITCOZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 404.51, ALogP 3.49, HBA 4, HBD 2, PSA 85.23, QED 0.72
Compound (SMILES): CC(C)NC(=O)CSC[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: GPNABXAHBDYHFE-RDJZCZTQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 354.95, ALogP 3.63, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)N(C)C)C1
InChIKey: OHRYFAGGXYRPNT-HOCLYGCPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 340.92, ALogP 3.2, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)N2CCCCC2)C1
InChIKey: VXDYZTDYUKVXNJ-HKUYNNGSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 380.99, ALogP 4.12, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)NCc2ccccc2)C1
InChIKey: LAZPRLXGVMZIOA-FPOVZHCZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 402.99, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): COC(=O)Nc1ccc2c(c1)CCC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: OEXAWCHLCMEBEH-ZOAFEQKISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity at delta opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.54, ALogP 2.82, HBA 6, HBD 2, PSA 91.34, QED 0.7
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)NCCc2ccccc2)C1
InChIKey: SRRVLPVASMWVKI-UNMCSNQZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 417.02, ALogP 4.47, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCCO)C1
InChIKey: LDBRVIYKYLJDPX-ZFWWWQNUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 299.87, ALogP 3.1, HBA 3, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC(=O)OCCSC[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: NGCOVFQZQYNLNZ-RDJZCZTQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.9, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: XSDFQERHLPEHEB-UNMGZEBXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 602.73, ALogP 3.04, HBA 7, HBD 5, PSA 140.23, QED 0.21
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: XSDFQERHLPEHEB-MNFIMQGSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 602.73, ALogP 3.04, HBA 7, HBD 5, PSA 140.23, QED 0.21
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(-c4ccno4)cc3)cc2)CCCCC1
InChIKey: IEMWVIHJZPIGLR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 428.49, ALogP 4.08, HBA 5, HBD 2, PSA 108.02, QED 0.58
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc2C1=O
InChIKey: ZQDAIIUFJKGWON-LBPRGKRZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.42, ALogP 1.45, HBA 6, HBD 1, PSA 105.67, QED 0.78
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)ccc21
InChIKey: HLQVEUCDTUXVLS-ZDUSSCGKSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.44, ALogP 1.47, HBA 6, HBD 0, PSA 96.88, QED 0.7
Compound (SMILES): CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: IZQMNYSMAWSYDA-IBGZPJMESA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 523.64, ALogP 3.77, HBA 7, HBD 0, PSA 96.88, QED 0.33
Compound (SMILES): COc1cc(/C=C/C(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(NC(C)=O)cc1Cl
InChIKey: GRXAAIBPDTYJKW-BJMVGYQFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Antagonistic activity at mouse CCR1 in CHO-K1 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.96, ALogP 4.33, HBA 4, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): CC(C)(C)NC1CCN(c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIKey: QYEUDSXPORTFRD-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 515.7, ALogP 4.78, HBA 5, HBD 3, PSA 97.26, QED 0.46
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(CN4CCOCC4)n3)cc2)CCCCC1
InChIKey: DSANAVRTRJWZMT-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 467.6, ALogP 2.71, HBA 7, HBD 2, PSA 107.35, QED 0.61
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccccc1
InChIKey: MISDUXOMBAGVQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human mitochondrial isozyme CA VA
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 207.2, ALogP 1.02, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CN(C)CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2
InChIKey: PANTVKZNEGNKCZ-WUXMJOGZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Antagonistic activity at mouse CCR1 in CHO-K1 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485, ALogP 3.87, HBA 4, HBD 1, PSA 55.89, QED 0.61
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)NCCc2ccccc2)C1
InChIKey: SRRVLPVASMWVKI-IRLDBZIGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 417.02, ALogP 4.47, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CN(C)C1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)C1
InChIKey: NGUWYVGAPPAHPK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 480.64, ALogP 3.02, HBA 7, HBD 2, PSA 101.36, QED 0.59
Compound (SMILES): NS(=O)(=O)Cc1ccccc1
InChIKey: ABOYDMHGKWRPFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human mitochondrial isozyme CA VA
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 171.22, ALogP 0.48, HBA 2, HBD 1, PSA 60.16, QED 0.7
Compound (SMILES): Cc1ccc(C(F)(F)S(N)(=O)=O)cc1
InChIKey: QPMHTUPJLAWJAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human mitochondrial isozyme CA VA
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 221.23, ALogP 1.33, HBA 2, HBD 1, PSA 60.16, QED 0.82
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccc([N+](=O)[O-])cc1
InChIKey: WUEDWPOZFNFODO-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human mitochondrial isozyme CA VA
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 252.2, ALogP 0.93, HBA 4, HBD 1, PSA 103.3, QED 0.64
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccccc1Br
InChIKey: QUUHLCHEVDHKEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human mitochondrial isozyme CA VA
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 286.1, ALogP 1.79, HBA 2, HBD 1, PSA 60.16, QED 0.9
Compound (SMILES): CN1CCC(N(C)c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1
InChIKey: BDSZVNUUBYFZNJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 473.62, ALogP 3.57, HBA 5, HBD 2, PSA 88.47, QED 0.6
Compound (SMILES): CN1CCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIKey: BWFJISBMXNYRDL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 474.61, ALogP 3.9, HBA 5, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): NS(=O)(=O)C(F)(F)c1cccc(Br)c1
InChIKey: RXNVOIIGCVXUGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human mitochondrial isozyme CA VA
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 286.1, ALogP 1.79, HBA 2, HBD 1, PSA 60.16, QED 0.9
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1Cl
InChIKey: SNEXCDCPPGPIOK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human ADRA1D expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 457.95, ALogP 4.98, HBA 6, HBD 1, PSA 58.18, QED 0.37
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1NCC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: LVFJZDICAVGCQC-OAHLLOKOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Antagonistic activity at mouse CCR1 in CHO-K1 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.93, ALogP 3.58, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(O)c(CCCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: HHTSJHJHPFGARW-RFLUKDKXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 953.2, ALogP 5.06, HBA 11, HBD 7, PSA 237.33, QED 0.06
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: IFZWBMQGMKRQEH-IBGZPJMESA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.47
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccc(Br)cc1
InChIKey: LKSACQKQUJUBBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human mitochondrial isozyme CA VA
Measurement: Ki = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 286.1, ALogP 1.79, HBA 2, HBD 1, PSA 60.16, QED 0.9
Compound (SMILES): Cc1cc(=O)oc2cc(CS(N)(=O)=O)ccc12
InChIKey: PZDPLSMUAUPDIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human mitochondrial isozyme CA VA
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 253.28, ALogP 0.89, HBA 4, HBD 1, PSA 90.37, QED 0.8