lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc3c(c2Br)CC(C(=O)O)C3)ccc1O
InChIKey: MOWQUCJYYNNJGX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Efficacy against TRAF-alpha-1 reporter cells
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 470.16, ALogP 5.63, HBA 3, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)N[C@@H](C)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YYTIZLABOXFLTR-OIODXMIOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 455.48, ALogP 0.46, HBA 9, HBD 5, PSA 163.52, QED 0.36
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cc(C)on4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZPRMYLPKMLLUDW-MEQWQQMJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 432.4, ALogP -0.48, HBA 11, HBD 5, PSA 189.55, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccc(-c5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FBMOMQNCWCOOAE-PBQROFAYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 488.5, ALogP 1.5, HBA 9, HBD 4, PSA 151.49, QED 0.32
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4nncs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LCTRURFFMNATKR-QRIDJOKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 435.43, ALogP -0.92, HBA 12, HBD 5, PSA 189.3, QED 0.33
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TYQFTUKEFXSCKI-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 455.48, ALogP -0.05, HBA 9, HBD 5, PSA 163.52, QED 0.33
Compound (SMILES): O=C(O)C(=O)O.O[C@H](CCc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: XBIRPUDVQBQYMW-XXIQNXCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 479.61, ALogP 6.17, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): O=C(O)C(=O)O.O[C@@H](CCc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: XBIRPUDVQBQYMW-JMAPEOGHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 479.61, ALogP 6.17, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): [O-][n+]1cccc(C[C@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1
InChIKey: YDLQPURWTSDWCC-OAHLLOKOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 570.46, ALogP 5.61, HBA 6, HBD 1, PSA 78.52, QED 0.21
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: KDTOFBBEOQAFNT-JPJJPTBZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 339.44, ALogP 2.11, HBA 4, HBD 1, PSA 68.33, QED 0.93
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CCSC1.O=C(O)C(F)(F)F
InChIKey: NPGOHWLZQOXOMP-ZYJMRSDMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 357.48, ALogP 2.02, HBA 5, HBD 1, PSA 68.33, QED 0.91
Compound (SMILES): Oc1ccc(O)c2ccccc12
InChIKey: PCILLCXFKWDRMK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in HEK293 cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 160.17, ALogP 2.25, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC(F)C1.O=C(O)C(F)(F)F
InChIKey: YFJAYVOBHGFBTE-FQKOOVENSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.4, ALogP 1.66, HBA 4, HBD 1, PSA 68.33, QED 0.92
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: SUGVYNSRNKFXQM-XRHWURSXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor in HEK293 cells assessed as increase in CP-55,940 EC50 measuring inhibition of forskolin-stimulated cAMP accumulation at 1 uM incubated 20 mins prior to CP-55,940 addition measured after 7 mins by spectrophotometry (Rvb = 4.21+/-1.16 nM)
Measurement: EC50 = 23.31 nM (pChEMBL 7.630000114440918)
Descriptors: MW 476.06, ALogP 6.81, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): O=C(O)c1nc(-c2cnccn2)nc(O)c1O
InChIKey: UUPPOBBBMAWWMW-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 234.17, ALogP 0.04, HBA 7, HBD 3, PSA 129.32, QED 0.66
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: JDKLPDJLXHXHNV-MFVUMRCOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1024.2
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccccc3)c(=O)[nH]c12
InChIKey: NVXBFYPKOXNBBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 6.92 nM (pChEMBL 8.15999984741211)
Descriptors: MW 408.5, ALogP 4.08, HBA 4, HBD 2, PSA 80.42, QED 0.5
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: RZIOHTDLDUFVCW-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 290.23, ALogP -0.06, HBA 5, HBD 3, PSA 129.64, QED 0.53
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: ZPCRNMJTKFIDSH-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 583.34, ALogP 0.84, HBA 10, HBD 5, PSA 172.75, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)N=C1C
InChIKey: XFQMYSAHDUHJKA-GZTJUZNOSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 8954.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.43, ALogP 2.73, HBA 7, HBD 3, PSA 130.23, QED 0.48
Compound (SMILES): CCCCC#Cc1nc(NC(=O)Nc2cccc(Cl)c2)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: XDTNYBDDMRQHFY-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 542, ALogP 2.42, HBA 9, HBD 5, PSA 163.52, QED 0.22
Compound (SMILES): COC(c1ccc(C)cc1N)c1ccccc1CN(C)C
InChIKey: BSUHUYQWXIGAFH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against NET
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 284.4, ALogP 3.37, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2CN(C)C)c(N)c1
InChIKey: BJJMXMMHXNEXRL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against NET
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 268.36, ALogP 2.87, HBA 3, HBD 1, PSA 46.33, QED 0.68
Compound (SMILES): Cc1ccc(N)c(-c2ccccc2CN(C)C)c1
InChIKey: LBFUCVLJJXYYQF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against NET
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 240.35, ALogP 3.31, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PBLVWNJUSBYJFE-IMIIHFCZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 561.99, ALogP 2.28, HBA 9, HBD 5, PSA 163.52, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccccc2F)cc1
InChIKey: JIAQOFKSCXGVHA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 382.44, ALogP 3.27, HBA 4, HBD 1, PSA 60.85, QED 0.78
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: HUAMIBCEKZFYST-BCLKUREPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against hMC4R transfected in HEK293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 845.96, ALogP -1.14, HBA 9, HBD 11, PSA 335.18, QED 0.05
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIKey: IYNMVGGOTRCWGJ-KSEFKAEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1134.25
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: KGRXCESVCIYMSX-OVWBULDYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 461.6, ALogP 6.98, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JEKKEWLNXYNJMU-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 491.89, ALogP 0.89, HBA 10, HBD 5, PSA 172.75, QED 0.31
Compound (SMILES): O=C1NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1=O
InChIKey: NGYGGBLAVBSGBJ-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.26, ALogP 1.3, HBA 6, HBD 2, PSA 135.48, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: KKLZJEYRXAYTNI-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 587.76, ALogP 1.48, HBA 9, HBD 5, PSA 163.52, QED 0.22
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CCC(F)CC1.O=C(O)C(F)(F)F
InChIKey: ITRPCOIXGITOPC-NRGKXMCZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.46, ALogP 2.44, HBA 4, HBD 1, PSA 68.33, QED 0.9
Compound (SMILES): CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
InChIKey: BXNMTOQRYBFHNZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR-8 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.39, ALogP 2.47, HBA 6, HBD 2, PSA 86.19, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1
InChIKey: UDVYMPJUORTTMR-JOCQHMNTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using 10 uM ATP
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 401.5, ALogP 1.95, HBA 9, HBD 3, PSA 127.3, QED 0.59
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4c(ccn4C)c2)CCC3)n1
InChIKey: UHSVQDWWSUMJRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.42, ALogP 4.36, HBA 4, HBD 0, PSA 35.64, QED 0.55
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21
InChIKey: IGKYKALCCDIEDH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of Dexamethasone from human mineralocorticoid receptor by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 369.51, ALogP 6.01, HBA 3, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): Cn1ccc2cc(-c3c(-c4ccccn4)nn4c3CCC4)ccc21
InChIKey: YOGPWCKLUSWYNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 = 16610 nM (pChEMBL 4.78000020980835)
Descriptors: MW 314.39, ALogP 4.05, HBA 4, HBD 0, PSA 35.64, QED 0.56
Compound (SMILES): CN1CCc2ccccc2Cc2cc(O)c(Cl)cc2CC1
InChIKey: NVVFACNDFFNYNI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 dopamine receptor by radioligand binding assay
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 301.82, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cn1cnc2cc(-c3c(-c4ccccn4)nn4c3CCC4)ccc21
InChIKey: RNFBTGRBXWLYBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.38, ALogP 3.45, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): COc1ccc(F)cc1-c1ccc2c(c1)C(CSCCc1ccccc1)=CC(C)(C)N2
InChIKey: VRGIPALWMYWNEK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to human MR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 433.59, ALogP 7.06, HBA 3, HBD 1, PSA 21.26, QED 0.4
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4c(c2)ncn4CCCOC2CCCCO2)CCC3)n1
InChIKey: FEZFMQOPZJEIEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.58, ALogP 5.15, HBA 7, HBD 0, PSA 66.99, QED 0.36
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccc4c(c2)ncn4CCCOC2CCCCO2)CCC3)nc1
InChIKey: VTPAYYPWGCIXCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 443.55, ALogP 4.84, HBA 7, HBD 0, PSA 66.99, QED 0.38
Compound (SMILES): C[C@@H](c1ccc(-c2cn(C)c(=O)cc2CO)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: WBOJZWJAAZJUPQ-DGBZGGMNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.46, ALogP 1.55, HBA 5, HBD 2, PSA 88.56, QED 0.81
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NCCc4ccc(OC)c(OC)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RKHFTDCSAUSEQQ-RQXXJAGISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 515.53, ALogP -0.04, HBA 11, HBD 5, PSA 181.98, QED 0.26
Compound (SMILES): C[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIKey: HGUDCSBIBQSBGQ-GNAFDRTKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 463.61, ALogP 7.05, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): C[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIKey: HGUDCSBIBQSBGQ-BQAIUKQQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 463.61, ALogP 7.05, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): CC(C)(CCCN1CCCC(c2cnco2)C1)S(=O)(=O)c1ccccc1
InChIKey: VZHJJBFDOPZNIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from the cloned human 5-HT2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.52, ALogP 3.89, HBA 5, HBD 0, PSA 63.41, QED 0.73
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc2ncc(/C(O)=C/C(=O)C(=O)O)c(O)c2c1
InChIKey: BFJBLHQIHXGRDD-VQCVYIJISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of MnCl2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 373.27, ALogP 1.05, HBA 8, HBD 5, PSA 182.32, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC23CC4CC(CC(C4)C2)C3)c2ccccc12)C(=O)O
InChIKey: VVKBKPBAKDXLOT-UEJOTSENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1212.37
Compound (SMILES): O=C(O)C(=O)O.O[C@H](CCN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: LBZCFIOVPDHQQT-LNLSOMNWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki > 5600 nM (pChEMBL 5.251999855041504)
Descriptors: MW 429.6, ALogP 6.02, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): NCC(c1ccccc1Cl)N1CCOCC1
InChIKey: OJHPTRVTZGOWAO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 240.73, ALogP 1.67, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)C1CCOCC1
InChIKey: CBHOUOHFUVTLFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.44, ALogP 4.25, HBA 5, HBD 2, PSA 76.14, QED 0.7
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4[nH]cnc4c2)CCC3)n1
InChIKey: YIACYWZAPISCDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 = 15940 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.38, ALogP 3.74, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(C)c4c2)CCC3)n1
InChIKey: SXNCFFITOIFUMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 329.41, ALogP 3.75, HBA 5, HBD 0, PSA 48.53, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-NRSPTQNISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2S(N)(=O)=O)cc1
InChIKey: PXSZIIQVGWAFNK-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: O24855
Assay: Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow CO2 hydrase assay
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 332.43, ALogP 2.88, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: UAJYCSUKECWQFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: O24855
Assay: Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow CO2 hydrase assay
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 332.43, ALogP 2.88, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): O=C(O)c1nc(-c2sccc2[N+](=O)[O-])nc(O)c1O
InChIKey: CTBVBLUYSQJGIV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving manganese chelation
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 283.22, ALogP 1.22, HBA 8, HBD 3, PSA 146.68, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C(=O)CN(S(=O)(=O)c2ccccn2)CC[C@H]1C
InChIKey: LMZYZVWKTJFLSL-AOUJKTHWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: UVTIJQDSGQQUDX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 384.36, ALogP 4.1, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C(=O)CN(S(=O)(=O)c2ccccn2)CC[C@@H]1C
InChIKey: LMZYZVWKTJFLSL-JVFUWBCBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2cccc(OC(F)(F)F)c2)o1
InChIKey: BNRFCNNNVLUTOS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.38, ALogP 4.12, HBA 9, HBD 2, PSA 102.92, QED 0.45
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N(C)C)cc21
InChIKey: UYRXAUJWAVZHMT-LIRRHRJNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 413.37, ALogP 4.43, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(-n3ccnn3)cc21
InChIKey: FPQRVMRURWGBHW-LIRRHRJNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 373.29, ALogP 4.76, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): COc1cccc(Nc2nnc(-c3c(NCc4ccncc4)ncn3C)o2)c1
InChIKey: LHXIQZMAQSEAOI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 377.41, ALogP 3.23, HBA 9, HBD 2, PSA 102.92, QED 0.51
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccc(F)cc3)c2)ccn1)C1CCOCC1
InChIKey: RWOFIHYHMILOTJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.43, ALogP 4.39, HBA 5, HBD 2, PSA 76.14, QED 0.67
Compound (SMILES): OCCCn1cnc2ccc(-c3c(-c4ccccn4)nn4c3CCC4)cc21
InChIKey: SYCWRTUPLPDKDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.43, ALogP 3.29, HBA 6, HBD 1, PSA 68.76, QED 0.59
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN(C)C)c4c2)CCC3)n1
InChIKey: OSOLSDDKICGWFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.53, ALogP 4.17, HBA 6, HBD 0, PSA 51.77, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
InChIKey: QUCQEUCGKKTEBI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 12230 nM (pChEMBL 4.909999847412109)
Descriptors: MW 352.41, ALogP 3.38, HBA 4, HBD 0, PSA 40.8, QED 0.68
Compound (SMILES): CC(C)(O)C1Cc2cc3cc(-c4cc(O)cc(O)c4)oc3cc2O1
InChIKey: HMTMYIWMPJSCAZ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR DS-PTP
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 326.35, ALogP 3.59, HBA 5, HBD 3, PSA 83.06, QED 0.67
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: YVTJSNCUSIOECZ-RKZZBMIESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.42, ALogP 2.19, HBA 4, HBD 1, PSA 68.33, QED 0.83
Compound (SMILES): CC(C)N1CC(CNCCc2c[nH]c3ccc(F)cc23)Oc2ccccc21
InChIKey: QPMKLHVPIXWKHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 190.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 367.47, ALogP 4.12, HBA 3, HBD 2, PSA 40.29, QED 0.64
Compound (SMILES): Cc1c(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc(=O)n1C.O=C(O)C(F)(F)F
InChIKey: QEBPNHKYQHLAFX-DGBZGGMNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 371.46, ALogP 2.36, HBA 4, HBD 1, PSA 68.33, QED 0.9
Compound (SMILES): Cc1c(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc(Br)c(=O)n1C.O=C(O)C(F)(F)F
InChIKey: DCPHSPYHDFZSSO-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.35, ALogP 3.12, HBA 4, HBD 1, PSA 68.33, QED 0.78
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Cl)c(Cl)c2)o1
InChIKey: ZVOCXKULCIMARG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 416.27, ALogP 4.53, HBA 8, HBD 2, PSA 93.69, QED 0.48
Compound (SMILES): COc1ccc(Nc2nnc(-c3c(NCc4ccncc4)ncn3C)o2)cc1OC
InChIKey: QJNOSASLYRSGGR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 407.43, ALogP 3.24, HBA 10, HBD 2, PSA 112.15, QED 0.45
Compound (SMILES): CCCN1CC(CNCCc2c[nH]c3ccccc23)Oc2ccccc21
InChIKey: DILXVXUGQQJSKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 196.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 349.48, ALogP 3.98, HBA 3, HBD 2, PSA 40.29, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(O)nc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: QTFVEORRNZRVKO-IMAQHAHESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.4, ALogP 2.46, HBA 4, HBD 2, PSA 79.45, QED 0.89
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: FAHTZPBUZKWXPT-CUEJGGQRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.43, ALogP 2.05, HBA 4, HBD 1, PSA 68.33, QED 0.91
Compound (SMILES): CC1(C)C=C(CSCCc2ccccc2)c2cc(-c3cccc(O)c3Cl)ccc2N1
InChIKey: YQBRTDYULQKXOO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to human MR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 436.02, ALogP 7.28, HBA 3, HBD 2, PSA 32.26, QED 0.4
Compound (SMILES): CC(C)N1CC(CNCCCc2c[nH]c3ccccc23)Oc2ccccc21
InChIKey: VKCUQIFDZDDWJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 363.5, ALogP 4.37, HBA 3, HBD 2, PSA 40.29, QED 0.61
Compound (SMILES): C[C@@H](c1ccc(-c2cc(F)c(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SYQJIBHZHCNYOM-IMAQHAHESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.42, ALogP 2.19, HBA 4, HBD 1, PSA 68.33, QED 0.89
Compound (SMILES): COc1cccc2c1OC(CN1CC=C(c3c[nH]c4ccc(F)cc34)CC1)CN2
InChIKey: BPBCGWPBILSOFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 393.46, ALogP 4.28, HBA 4, HBD 2, PSA 49.52, QED 0.69
Compound (SMILES): COc1cccc2c1OC(CN1CC=C(c3c[nH]c4ccc(F)cc34)CC1)CN2C
InChIKey: MEZAIHGIIAYINU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 407.49, ALogP 4.3, HBA 4, HBD 1, PSA 40.73, QED 0.7
Compound (SMILES): Cn1cnc2ccc(-c3c(-c4ccccn4)nn4c3CCC4)cc21
InChIKey: IOMYOMXAQCULTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 315.38, ALogP 3.45, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCO)c4c2)CCC3)n1
InChIKey: QLCHJBPDLYRMBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 373.46, ALogP 3.6, HBA 6, HBD 1, PSA 68.76, QED 0.58
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)Nc1ccc(Cl)cc1.[Cl-]
InChIKey: VKZKHKWSKAJSKS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to cloned human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 281.76, ALogP 2.6, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): O=C1NC(=O)c2ccccc2C1=O
InChIKey: YIOFGHHAURBGSJ-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 175.14, ALogP 0.14, HBA 3, HBD 1, PSA 63.24, QED 0.45
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C#N)cc21
InChIKey: CROGUKBPHFMYKB-UGSOOPFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 331.25, ALogP 5.05, HBA 2, HBD 1, PSA 35.82, QED 0.84
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc([N+](=O)[O-])cc21
InChIKey: YBLHYQJAYABBGT-SJCJKPOMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 351.23, ALogP 5.09, HBA 3, HBD 1, PSA 55.17, QED 0.62
Compound (SMILES): CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12
InChIKey: XETHJOZXBVWLLM-HUKCQOFTSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR DS-PTP
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 708.72, ALogP 6.25, HBA 12, HBD 8, PSA 214.44, QED 0.08
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(N)=O)cc21
InChIKey: GIENPXSUZALJHK-SJCJKPOMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 349.26, ALogP 4.28, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): CNC(=O)c1ccc2c(c1)[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1
InChIKey: JJMNVQSTRSYLOB-UGSOOPFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 363.29, ALogP 4.54, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C
InChIKey: LLJFMFZYVVLQKT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 527.64, ALogP 3.52, HBA 6, HBD 2, PSA 121.88, QED 0.53
Compound (SMILES): CC1=C[C@H](c2c(O)ccc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)c2O)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1
InChIKey: ZEZOBFSLMMTYFF-HQSFFLIMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6his/TEV-fused GST tagged SARS-CoV-2 MPro (1 to 306 residues) expressed in Escherichia coli RIL cells using 5-FAM-AVLQSGFR-Lys-(Dabcyl)-K-amide as substrate assessed as substrate cleavage preincubated for 30 mins followed by substrate addition and measured every 30 sec for 60 cycles by FRET based assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 626.61, ALogP 5.75, HBA 11, HBD 8, PSA 205.21, QED 0.1
Compound (SMILES): Oc1ccc(-c2ccc(-c3ccc(O)cc3)s2)cc1
InChIKey: KZMOBYGIRBRCFV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in brain homogenates
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CN1CCc2ccccc2Cc2c(O)cccc2CC1
InChIKey: YAOWMUKUYWGVDH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 dopamine receptor by radioligand binding assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCn1cc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc1=O.O=C(O)C(F)(F)F
InChIKey: FQNIHOKYKCWSFC-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 371.46, ALogP 2.54, HBA 4, HBD 1, PSA 68.33, QED 0.88
Compound (SMILES): O=C(Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1)OCc1c(Cl)cccc1Cl
InChIKey: SBPHTZDKEFBAPI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B-mediated RNA synthesis in Hepatitis C virus assessed as decrease in formation of full-length product after 45 mins
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 456.26, ALogP 4.37, HBA 8, HBD 4, PSA 141.87, QED 0.44
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(C)C)CN2CCc3cc(F)ccc32)c1
InChIKey: GSQKCXDZNXYUKT-YTMVLYRLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 537.72, ALogP 5.89, HBA 4, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)c2ccccc2)c1
InChIKey: CJWOAEZXWVCWLU-IOWSJCHKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 557.71, ALogP 6.21, HBA 4, HBD 2, PSA 70.67, QED 0.29
Compound (SMILES): Cn1c(-c2sccc2NC(=O)Nc2ccccc2Cl)nc(C(=O)O)c(O)c1=O
InChIKey: FHICVOGYCHEPEN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving manganese chelation
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.83, ALogP 3.21, HBA 7, HBD 4, PSA 133.55, QED 0.51
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(S(N)(=O)=O)ccc21
InChIKey: LXNRWPBVYRKZDQ-SJCJKPOMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 385.32, ALogP 3.83, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc([S+](C)[O-])ccc21
InChIKey: RBZDTFXHCQBMRR-OAUVRVJYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 368.33, ALogP 4.92, HBA 2, HBD 1, PSA 35.09, QED 0.78
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CCCN)CN2CCc3cc(F)ccc32)c1
InChIKey: RRABPPFYUOEJGV-XCZPVHLTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 538.71, ALogP 4.58, HBA 5, HBD 3, PSA 96.69, QED 0.35
Compound (SMILES): COc1cccc2c1Cc1ccccc1CCN(C)CC2
InChIKey: REBWRBLHMGDWNT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 dopamine receptor by radioligand binding assay
Measurement: Ki = 1833 nM (pChEMBL 5.739999771118164)
Descriptors: MW 281.4, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(=O)N(C)C)cc21
InChIKey: TZMGQAAZTGUQJN-LIRRHRJNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 377.32, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CC(N)=O)cc21
InChIKey: AKYOXKZSLULYCY-UGSOOPFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 363.29, ALogP 4.21, HBA 2, HBD 2, PSA 55.12, QED 0.86
Compound (SMILES): COc1cc(=O)n(C)cc1-c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: OLQULZFDRIYZBT-GUGYBLOGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 387.46, ALogP 2.06, HBA 5, HBD 1, PSA 77.56, QED 0.85
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: WBQILMOPSULAPL-UGSOOPFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.34, ALogP 4.55, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CNS(C)(=O)=O)cc21
InChIKey: CTGMREDPJFWWBJ-LIRRHRJNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 413.37, ALogP 4.23, HBA 3, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(-n3cncn3)cc21
InChIKey: ZSNSOTIXFBSXLU-LIRRHRJNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 373.29, ALogP 4.76, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: PXASTWDWEDJFAW-SJCJKPOMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 322.24, ALogP 4.89, HBA 2, HBD 2, PSA 32.26, QED 0.83
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CO)cc21
InChIKey: WPEZYNICVOURFR-UGSOOPFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 336.26, ALogP 4.67, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): CN1CCc2cc(O)ccc2Cc2ccc(O)cc2CC1
InChIKey: SBKJMNCSBLEGCS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 dopamine receptor by radioligand binding assay
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 283.37, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCc1cc(OC)ccc1C2
InChIKey: WZWHLVAXFSORKE-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to D5 dopamine receptor by radioligand binding assay
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 311.43, ALogP 3.33, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)NCCO)cc21
InChIKey: FHRNDZQBSORXCR-LIRRHRJNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 429.37, ALogP 3.45, HBA 4, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CCC[C@H]1C(O)CCc1ccc(OC(F)(F)F)cc1
InChIKey: LITSAXUKHSGXCN-OSBQEZSISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 421.46, ALogP 4.61, HBA 3, HBD 2, PSA 58.56, QED 0.65