lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc(-c2cccnc2)c1
InChIKey: PHUPMBKAOHPRFE-ZDERHKTGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 553.06, ALogP 5.36, HBA 5, HBD 2, PSA 104.11, QED 0.26
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccccc2Cl)CC1
InChIKey: FYASYGQIQFXRDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 40 mins by LANCE Ultra cAMP kit-based TR-FRET assay
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 443.32, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(O)(CF)CC3)nc12
InChIKey: MVLSLPSPDRUARX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from recombinant human A1 receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.5, ALogP 2.47, HBA 7, HBD 2, PSA 87.16, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)NO)cc2)cc1)OCc1ccccc1
InChIKey: BOOWEXHYZAHHRZ-HSZRJFAPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 538.58, ALogP 3.35, HBA 7, HBD 4, PSA 154.14, QED 0.25
Compound (SMILES): Cc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)n2c1
InChIKey: FOKRRCBYKKKISL-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.35, ALogP 2.58, HBA 6, HBD 1, PSA 77.63, QED 0.72
Compound (SMILES): CCCNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: YPWPKJLJKMSERN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 239.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 613.79, ALogP 5.2, HBA 9, HBD 4, PSA 130.16, QED 0.14
Compound (SMILES): Cn1cc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)cncc5[nH]4)c3c2)cn1
InChIKey: BBMZHTBQESTVCO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.44, ALogP 4.57, HBA 5, HBD 2, PSA 88.07, QED 0.46
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2OC2CCNCC2)c(Cl)c1Cl.Cl
InChIKey: HQKHRHQXSMTCBH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.33, ALogP 2.83, HBA 5, HBD 5, PSA 132.55, QED 0.42
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)CC1(NC(=O)C(C2CC2)n2cc(CC3CCCCC3)nn2)CCCCC1)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: HPOIYTALYVATJI-PUZZGUGDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli assessed as dissociation constant and measured for 120 sec by biolayer interferometry
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1120.46
Compound (SMILES): Cc1cn([C@@H](C)[C@@H]2CCNC[C@@H]2F)c2nc(C(N)=O)cc(Cl)c12
InChIKey: GACLTRJMGHVCIN-NHCYSSNCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.81, ALogP 2.61, HBA 4, HBD 2, PSA 72.94, QED 0.9
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3ncccc3c2)nc1NC1CC1
InChIKey: GWRHBTXTQFLVSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of recombinant human ULK2 (1 to 478 residues) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 345.33, ALogP 4.36, HBA 5, HBD 2, PSA 62.73, QED 0.74
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)cc1
InChIKey: NRKYBIDKDIAGFD-WEVVVXLNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 880.8 nM (pChEMBL 6.050000190734863)
Descriptors: MW 316.32, ALogP 3.32, HBA 4, HBD 1, PSA 83.1, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2(F)F)cc1
InChIKey: MMETUHAMLMUZQF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 1721 nM (pChEMBL 5.760000228881836)
Descriptors: MW 606.68, ALogP 5.8, HBA 7, HBD 2, PSA 128.17, QED 0.22
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: IRJNAPGINGOASF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 574.53, ALogP 5.51, HBA 7, HBD 2, PSA 96.45, QED 0.35
Compound (SMILES): O=C(C1CC1)N1CCC[C@H](c2ccnc3ncnn23)C1
InChIKey: MZNRWTVOKHTIFF-NSHDSACASA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6xHis-tagged rat recombinant PDE10A2 expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 271.32, ALogP 1.24, HBA 5, HBD 0, PSA 63.39, QED 0.82
Compound (SMILES): CN1CCC(n2cc(C(=O)Nc3cc4cc(-c5cncc6[nH]ccc56)ccc4cn3)cn2)CC1
InChIKey: LFPGRXUUHQLPMT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 451.53, ALogP 4.49, HBA 6, HBD 2, PSA 91.73, QED 0.42
Compound (SMILES): COc1cccc2cc(N(C)c3nc(C)nc4ccccc34)ccc12
InChIKey: NNUTXHLBPVZZHN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SH-SY5Y cells preincubated for 60 mins followed by PDGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 329.4, ALogP 4.87, HBA 4, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(OC(F)(F)F)cc23)C1=O
InChIKey: QRKQGOWSACQLGK-QAJUQPOASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 522.57, ALogP 3.36, HBA 7, HBD 3, PSA 108.48, QED 0.53
Compound (SMILES): CC(C)(O)[C@H]1CC23CC[C@]1(O)[C@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: XWJKXFDGHXWPRU-OQBFNFRGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]HS665 from KOR in guinea pig brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 411.54, ALogP 2.73, HBA 5, HBD 3, PSA 73.16, QED 0.71
Compound (SMILES): O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc(Cl)cc1
InChIKey: ZHQLSYWPGHMSAJ-GFMRDNFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) using 6,8-difluoro-4-methylum-belliferylphosphate as substrate preincubated for 1 hr followed by substrate by fluorescence method
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 499.89, ALogP 3.71, HBA 8, HBD 2, PSA 154.57, QED 0.3
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: NFKAEOFTACUYHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 84.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 682.52, ALogP 3.39, HBA 10, HBD 2, PSA 151.84, QED 0.15
Compound (SMILES): C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CC2CC2C1
InChIKey: CKFRXCBNKKOFGO-IGEOTXOUSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Selectivity interaction (Kinase panel (HTRF assay)) EUB0000221b FYN
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 396.49, ALogP 2.83, HBA 3, HBD 2, PSA 81.75, QED 0.82
Compound (SMILES): Cc1ccoc1C(=O)Nc1cc(F)c(N2C(=O)c3cccc(F)c3C2=O)c(F)c1F
InChIKey: FGWPCYVXOCEXPK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation of human mGluR7 in presence of EC20 concentration of L-AP4 by calcium mobilization assay
Measurement: EC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 418.3, ALogP 4.2, HBA 4, HBD 1, PSA 79.62, QED 0.39
Compound (SMILES): O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: SNFWCIIALJJYJU-UHFFFAOYSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human A549 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)n[nH]1)c1ccccc1
InChIKey: BAQBCWWGOQNMJV-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor XIIA using Boc-Gln-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 265.28, ALogP 2.12, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): c1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: NBMHQAWRLMBPET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 307.36, ALogP 2.46, HBA 6, HBD 0, PSA 58.29, QED 0.74
Compound (SMILES): CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O
InChIKey: BYWYWLKBKIJAAJ-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of MINK (unknown origin) in presence of 10 uM ATP
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 382.85, ALogP 4.89, HBA 4, HBD 2, PSA 85.44, QED 0.66
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(Sc3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: LSZKTOXTNYOQLR-BXKOMVMVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 853.02, ALogP 7.16, HBA 9, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: QXZBQXWNJSQIAY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 546.43, ALogP 4.62, HBA 6, HBD 3, PSA 115.9, QED 0.3
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1nnc(-c2ccc(F)cc2F)o1
InChIKey: VBVUHRAMHPJYNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -40 mV holding potential by Q-patch clamp assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 390.43, ALogP 3.54, HBA 5, HBD 1, PSA 71.26, QED 0.86
Compound (SMILES): CC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccc(F)cc3F)c3ccc(O)cc3)cc2)CC1.Cl
InChIKey: RFLKZWHLEAHIRJ-QDDHFQMKSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 2448 nM (pChEMBL 5.610000133514404)
Descriptors: MW 491.62, ALogP 6.99, HBA 3, HBD 2, PSA 43.7, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CNC(=S)Nc5ccc(N=C=S)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QHBDGFBJMKRHNZ-UMCMBGNQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Irreversible agonist activity at human adenosine A2A receptor expressed in Flp-In-CHO cells assessed as effect on forskolin-induced cAMP accumulation incubated for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 564.65, ALogP 2.4, HBA 12, HBD 6, PSA 161.97, QED 0.14
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5cccc(Br)c5)ccc34)CC2)cc1
InChIKey: QIMBUXAGULYNFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 535.44, ALogP 5.47, HBA 6, HBD 0, PSA 55.15, QED 0.29
Compound (SMILES): Fc1ccc(C(SCCNC2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: ADINAXKTOICXST-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 491.65, ALogP 6.52, HBA 3, HBD 2, PSA 31.06, QED 0.26
Compound (SMILES): C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCCCC3)C[C@H]21
InChIKey: SWVMBKBHZPWAQL-VPLUUOPTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human wild type APP assessed as reduction in Abeta40 production incubated for overnight by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 493.58, ALogP 4.61, HBA 6, HBD 1, PSA 95.37, QED 0.67
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccccc1Cl)C(=O)NC1(C#N)CC1
InChIKey: BTCWCLVJZODNRF-ZDUSSCGKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S expressed in insect cells using Z-Phe-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 369.87, ALogP 2.21, HBA 4, HBD 2, PSA 99.06, QED 0.77
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(-c4cn(CCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)cc3)oc12
InChIKey: STGUNPSWTPSQLZ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Potentiation of amphotericin-induced cytotoxicity against human DU-145 cells over expressing CYP1B1 assessed as reversal of CYP1B1 mediated drug resistance at 5 uM after 48 hrs by MTT assay (Rvb = 43.25 +/- 1.7 nM)
Measurement: IC50 = 36.93 nM (pChEMBL 7.429999828338623)
Descriptors: MW 813.86, ALogP 6.72, HBA 13, HBD 1, PSA 181.39, QED 0.06
Compound (SMILES): N#CC#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: PGZYKDIEORGYJV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 4401 nM (pChEMBL 5.360000133514404)
Descriptors: MW 579.61, ALogP 4.04, HBA 8, HBD 2, PSA 151.96, QED 0.3
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: PHPGBPPAYABZBD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 619.71, ALogP 6.22, HBA 8, HBD 3, PSA 137.6, QED 0.16
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccnc3N)oc12
InChIKey: DSJRADYYBMJOSF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.38, ALogP 3.62, HBA 7, HBD 1, PSA 96.81, QED 0.54
Compound (SMILES): Cc1cc(-c2ccc3nc(N)nn3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: DNBUJELVNKASMK-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 347.42, ALogP 3.04, HBA 5, HBD 1, PSA 76.52, QED 0.79
Compound (SMILES): CN(C)C(=O)c1ccccc1Nc1nc(Nc2ccc3nc(CN4CCCC4)[nH]c3c2)ncc1Cl
InChIKey: WTEVQSAOHYKUTI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK G1202R mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 insect cells using Srctide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 491, ALogP 4.79, HBA 7, HBD 3, PSA 102.07, QED 0.34
Compound (SMILES): Fc1ccc(CCCCN2C3CCC2CN(c2ccc(Cl)cn2)C3)cc1
InChIKey: ZMDOIQGPLNKPIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 373.9, ALogP 4.55, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC(c2ccnc3ccc(F)cc23)CC1
InChIKey: BBNKZBRNGRLKCM-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 411.86, ALogP 4.37, HBA 3, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): O=c1oc2ccccc2cc1/C(CS(=O)(=O)c1ccccc1)=N/Nc1ccccc1
InChIKey: FBVOELWYHQIQAI-NJNXFGOHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 418.47, ALogP 4.08, HBA 6, HBD 1, PSA 88.74, QED 0.29
Compound (SMILES): CC(C)OC(=O)N1CCC(n2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)cn2)CC1
InChIKey: BLTBQJGRPVGLKM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as a ratio of coumarin emission/fluorescein emission.Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control.After incubation, Development Reagent A was diluted in Development Buffer then added to the reaction and allowed to further incubate for one hour at room temperature. The plate was read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.56, ALogP 4.27, HBA 8, HBD 1, PSA 107.17, QED 0.45
Compound (SMILES): COc1cc(OCc2ccnc(N)c2Cl)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12
InChIKey: DICVVUCQTSNJLU-ZIAGYGMSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human wild type FLT3 (V592 to Y969 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 434.95, ALogP 4.23, HBA 8, HBD 3, PSA 102.52, QED 0.53
Compound (SMILES): CNCC[C@@H](Oc1cccc(N2CCN(C)CCC2=O)c1)c1cccs1
InChIKey: SOZQYEAKFLBWCU-GOSISDBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ uptake incubated for 20 mins before ASP+ addition and measured after 90 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.52, ALogP 3.15, HBA 5, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): c1ccc(CNCC[C@@H]2CCC[C@@H](c3ccccc3)C2)cc1
InChIKey: SSLAKSDPAPMJKU-GHTZIAJQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane incubated for 120 mins by liquid scintillation counting method relative to control
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 293.45, ALogP 5.14, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc4cc[nH]c4c3)oc12
InChIKey: JYZOEHADHLMAAF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.42, ALogP 5.12, HBA 5, HBD 1, PSA 73.69, QED 0.42
Compound (SMILES): Cc1cnc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: BLJZKXJVIGQCID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in CHO-K1 cells assessed as increase in ERK1/2 phosphorylation levels incubated for 15 mins by Alphalisa assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.88, ALogP 3.19, HBA 5, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): Cc1ccc(-c2c3c(nn2C(C)C)CCNCC3)cc1
InChIKey: OLFYDDVREGSNQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor by competitive radioligand binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 269.39, ALogP 3.13, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): C[C@@H]1CN(c2ccc(C(C)(C)O)nc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIKey: UNRPWLPNKUXWDT-JMBJFCBPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in pooled human liver microsomes using diclofenac as substrate in presence of NADPH incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.66, ALogP 3.09, HBA 7, HBD 3, PSA 101.82, QED 0.57
Compound (SMILES): CNC(=O)Cn1cc(Nc2cc(-c3cccc(NC(=O)CNC(=O)CC#N)c3)ncn2)cn1
InChIKey: WRMZQLBGMOYYOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 447.46, ALogP 0.8, HBA 9, HBD 4, PSA 166.72, QED 0.37
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(-c3cccnc3)cc2)nc1C#N
InChIKey: BWTPSSSOMLHHKD-IZLXSDGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 552.72, ALogP 5.83, HBA 6, HBD 2, PSA 114.77, QED 0.27
Compound (SMILES): C=CC(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: HHYQICVLWRPFQK-QGZVFWFLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.97, ALogP 4.88, HBA 6, HBD 3, PSA 98.83, QED 0.35
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2cc3c(-c4cc5cnccc5[nH]4)n[nH]c3cn2)c1
InChIKey: PGYUPKJJCGPDFA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 411.47, ALogP 4.69, HBA 5, HBD 3, PSA 112.24, QED 0.38
Compound (SMILES): CN(C)CCN1C(=O)c2ccccc2/C=C\c2ccccc21
InChIKey: YFINOLWYBYMFPQ-QXMHVHEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 74400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 292.38, ALogP 3.38, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): C[C@](O)(Cn1cc(-c2ccc(F)cc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: MSSXYEYNLVCBJI-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.38, ALogP 3.97, HBA 5, HBD 2, PSA 90.94, QED 0.6
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(F)c4O)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: FGVUWBKWBAZBPK-SVQMELKDSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at SST5 (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.04, ALogP 5.9, HBA 5, HBD 2, PSA 68.17, QED 0.44
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)C2CN(C(=O)C3CCCCC3)Cc3cc(Cl)ccc32)CC1
InChIKey: RBIRVXJGAJBPAV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.05, ALogP 5, HBA 3, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(NC3COC3)ccnn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: UVSSOTFKVNLUPX-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 452.39, ALogP 1.48, HBA 9, HBD 2, PSA 111.78, QED 0.56
Compound (SMILES): COc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ncnc2n1
InChIKey: QSOHPYHFQDBVEE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of 6xHis-tagged human recombinant PDE3B expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 397.5, ALogP 3.09, HBA 7, HBD 0, PSA 72.62, QED 0.68
Compound (SMILES): CC(C)(CO)c1ccc(Nc2ccc(C(=O)C(Cl)Cl)cc2[N+](=O)[O-])cc1
InChIKey: LRTHAEMHKZIRDS-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Binding affinity to PDK4 (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 397.26, ALogP 4.59, HBA 5, HBD 2, PSA 92.47, QED 0.31
Compound (SMILES): CC1(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CCCN1
InChIKey: AYTPMWAPDMTVKH-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 404.92, ALogP 3.29, HBA 6, HBD 3, PSA 83.12, QED 0.69
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCNCC1
InChIKey: SZKHGLTYXIDOFH-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to polybromo-1 (5) (unknown origin) by ITC analysis
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 271.32, ALogP 0.84, HBA 6, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Br)cc2)n1
InChIKey: ODGOFEKKXPASHL-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 469.31, ALogP 2.99, HBA 5, HBD 1, PSA 86.09, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YDAOBULQBPBUCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 412.49, ALogP 1.21, HBA 5, HBD 4, PSA 147.46, QED 0.54
Compound (SMILES): CNCCC(Oc1cccc(N2CCN(C)c3nc(N(C)C)ncc3C2=O)c1)c1cccs1
InChIKey: YCGNFTGPXBAEMC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ uptake incubated for 20 mins before ASP+ addition and measured after 90 mins by scintillation counting method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 466.61, ALogP 3.43, HBA 8, HBD 1, PSA 73.83, QED 0.55
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccco3)ccc2n1
InChIKey: DRKXYVLEIYLCPW-PKNBQFBNSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Binding affinity to recombinant human N-terminal His6-tagged 53BP1 TTD (1484 to1603 residues) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 349.43, ALogP 4.63, HBA 4, HBD 1, PSA 58.37, QED 0.66
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccncc3N)oc12
InChIKey: AWFOTJAWEAPYQF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.38, ALogP 3.62, HBA 7, HBD 1, PSA 96.81, QED 0.54
Compound (SMILES): CN(C)CCOc1cncc(-c2cc3c(-c4cc5c(-c6ccc(F)cc6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: NSPPIZGJFDCYEK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.55, ALogP 5.31, HBA 6, HBD 2, PSA 95.61, QED 0.31
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CSc2ccc(Cl)c(Cl)c2)n1
InChIKey: XFMQHPPOMXTIHI-JTQLQIEISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 491.37, ALogP 4.23, HBA 6, HBD 1, PSA 86.09, QED 0.61
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: VOROYGUSPRVWST-ICSRJNTNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S expressed in insect cells using Z-Phe-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 399.52, ALogP 2.63, HBA 4, HBD 2, PSA 99.06, QED 0.68
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C(O)CF)CC3)nc12
InChIKey: CFTYVILBDGWYNT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from recombinant human A1 receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 16680 nM (pChEMBL 4.78000020980835)
Descriptors: MW 438.53, ALogP 2.72, HBA 7, HBD 2, PSA 87.16, QED 0.75
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)N1CCN(c2ccccn2)CC1
InChIKey: YTFNVENKXHSUIQ-DEDYPNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 388.27, ALogP 2.71, HBA 4, HBD 1, PSA 60.83, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: CLELFAQDDCZPPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 b using 4-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1887 nM (pChEMBL 5.71999979019165)
Descriptors: MW 495.61, ALogP 2.02, HBA 8, HBD 2, PSA 138.88, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Oc2cc(NC(=O)C3CC3)ncn2)cc1)Nc1ccc(CN2CCn3ccnc3C2)c(C(F)(F)F)c1
InChIKey: JVAUXOQNQAAUBJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His6/TEV fused-GST-tagged Flt3 (unknown origin) (H564 to S993 residues) using Axltide (CKKSRGDYMTMQJ-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 75 mins by RapidFire LC-MS analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 592.58, ALogP 5.49, HBA 8, HBD 3, PSA 126.3, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HTRPGUCLEKHUTO-TZPCGENMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1119.34
Compound (SMILES): Nc1nc2ccccn2c1-c1ccc(O)cc1
InChIKey: YAVLEYZGIQRBDK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.25, ALogP 2.29, HBA 4, HBD 2, PSA 63.55, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccc(OC)cc3)s2)cc1
InChIKey: UFKAMNUQGBWBJM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 560.64, ALogP 6.45, HBA 8, HBD 1, PSA 95.34, QED 0.24
Compound (SMILES): Cc1c(C(=O)/C=C/Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)sc2nc3ccccc3n12
InChIKey: JXTWQUKZLNDKPN-VOTSOKGWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 526.02, ALogP 2.61, HBA 9, HBD 3, PSA 166.72, QED 0.26
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(N)(=O)=O)CC3)cc2)nc2sccc12
InChIKey: FXIKTRNSOFEJNE-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase Y188L mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 575.72, ALogP 4.7, HBA 9, HBD 2, PSA 137.47, QED 0.29
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: JYFUVKPUCJATNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 411.94, ALogP 3.9, HBA 4, HBD 3, PSA 73.05, QED 0.57
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: ARJYJMVBLZXLQL-VMPITWQZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.37, ALogP 2.9, HBA 5, HBD 1, PSA 96.26, QED 0.68
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccs6)cncc5[nH]4)c3c2)c1
InChIKey: ACPPFOWZUFBTAU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 493.6, ALogP 6.28, HBA 6, HBD 3, PSA 112.24, QED 0.25
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCc1ccccc1)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: CLPCIRZHATVKCL-BDZCPYMJSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 613.73, ALogP 6.7, HBA 8, HBD 3, PSA 154.61, QED 0.04
Compound (SMILES): CC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccc(F)cc3)c3ccc(O)cc3)cc2)CC1.Cl
InChIKey: ZGYAUKANTNTUQP-FJISBNMDSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 4685 nM (pChEMBL 5.329999923706055)
Descriptors: MW 473.63, ALogP 6.85, HBA 3, HBD 2, PSA 43.7, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c(OC)c1
InChIKey: BLVLYWOLAOAKQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 555.73, ALogP 5.57, HBA 9, HBD 2, PSA 109.59, QED 0.26
Compound (SMILES): Cn1cc(-c2ccnc(Nc3ccc(C(=O)NCCCCCCC(=O)NO)cc3)n2)c2ccccc21
InChIKey: QEKSSLKMNVDNAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 486.58, ALogP 4.56, HBA 7, HBD 4, PSA 121.17, QED 0.14
Compound (SMILES): c1cncc(-c2cc3c(-c4nc5c(-c6cccnc6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: YFXAAEPSZGZEMT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9838 nM (pChEMBL 5.010000228881836)
Descriptors: MW 390.41, ALogP 4.02, HBA 6, HBD 2, PSA 108.92, QED 0.47
Compound (SMILES): COc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)ccnc5[nH]4)c3n2)c1
InChIKey: KWCLSDJAFIFUBG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 437.44, ALogP 4.77, HBA 6, HBD 2, PSA 105.26, QED 0.41
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CCC(C)(CC(=O)NCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: JYPJKGLZUCPORL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition human BACE1 expressed in baculovirus expression system using Panvera peptide as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 670.29, ALogP 9.01, HBA 6, HBD 2, PSA 81.71, QED 0.12
Compound (SMILES): O=c1c2cc(Cl)ccc2oc2ccc(OCCCCCCN3CCCCCC3)cc12
InChIKey: IGORWQONHHRXPZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 427.97, ALogP 6.41, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): COc1cncc(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc(OCCN3CCCC3)nc2)c1
InChIKey: UHAWIVOWZMTGRI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4927 nM (pChEMBL 5.309999942779541)
Descriptors: MW 451.49, ALogP 2.19, HBA 8, HBD 3, PSA 134.36, QED 0.45
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2cc(N[C@H]3CC[C@@H](O)CC3)ncc21
InChIKey: XDCQYSVFUPULSL-OKILXGFUSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of recombinant human ERK5 using myelin basic protein as substrate by [gamm33P]ATP based HotSpot radiometric assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 352.44, ALogP 3.15, HBA 5, HBD 2, PSA 68.7, QED 0.87
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)C1CCN(S(=O)(=O)Nc2ccccc2)CC1
InChIKey: PILGNNIWQIVIET-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in Escherichia coli Rosetta using tryptophan as substrate incubated for 1 hr by methylene blue based assay
Measurement: IC50 = 65721 nM (pChEMBL 4.179999828338623)
Descriptors: MW 499.36, ALogP 3.43, HBA 5, HBD 3, PSA 111.1, QED 0.24
Compound (SMILES): O=C(c1ccccc1F)N1CCC(NCC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: HDRMIVDDHLLYHK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 500.59, ALogP 4.84, HBA 3, HBD 1, PSA 55.4, QED 0.45
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccncc1)c1ccc2ccccc2c1
InChIKey: KRKMBTPLHFDXGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5HT2A receptor measured after 20 mins by liquid scintillation counter method
Measurement: Ki = 1116 nM (pChEMBL 5.949999809265137)
Descriptors: MW 371.48, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.75