lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C(C)=C/c2cc(O)cc(O)c2)cc1
InChIKey: UWAUANOAMSDSNK-YRNVUSSQSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 256.3, ALogP 3.67, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): COc1ccc(/C(C)=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: SUXQEEFRVQZYOD-UKTHLTGXSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.36, ALogP 4.27, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COc1ccc(/C(C)=C/c2cc(O)cc(O)c2)cc1OC
InChIKey: YDIDEQHRPVKNMB-IZZDOVSWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 286.33, ALogP 3.68, HBA 4, HBD 2, PSA 58.92, QED 0.84
Compound (SMILES): C/C(=C\c1cc(O)cc(O)c1)c1ccc(Cl)cc1
InChIKey: GJJLQHZLDVACIM-UXBLZVDNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 260.72, ALogP 4.31, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): NC(C(=O)O)C(OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Concentration required for blocking [14C]glutamate uptake in COS-1 cells expressing human Excitatory amino acid transporter 1
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): CCC[C@H](N)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: GLJZTHKUTGOBFU-LIIHMFIASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human B721 cells by FACS assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 400.54, ALogP 3.22, HBA 4, HBD 2, PSA 89.26, QED 0.64
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(NCc3ccccc3)ncc2c1=O
InChIKey: MDSVXZNMKUVMPK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 441.49, ALogP 3.17, HBA 7, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): CC(C)C[C@](CCO)(C[C@H](O)CNC(=O)COCCOCCNC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)NCc1ccccc1
InChIKey: BOCYABOQZPFEMG-UNCNSHLSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional activation of Gal4(1-147) tagged glucocorticoid receptor in human HeLa cells by luciferase reporter gene assay relative to OxDex-AEEA
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 800.02, ALogP 3.31, HBA 10, HBD 7, PSA 186.68, QED 0.1
Compound (SMILES): CC(C)C[C@]1(CCO)C[C@H](CNC(=O)COCCOCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)ON1Cc1ccccc1
InChIKey: NQUHEMYYBHBMEW-MNHMFXDJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional activation of Gal4(1-147) tagged glucocorticoid receptor in human HeLa cells by luciferase reporter gene assay relative to OxDex-AEEA
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 798.01, ALogP 3.97, HBA 10, HBD 5, PSA 166.89, QED 0.15
Compound (SMILES): CC(C)C[C@@H](NC(=O)COCCOCCNC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: QWUDSUJGAMQNFE-PZNFFETOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional activation of Gal4(1-147) tagged glucocorticoid receptor in human HeLa cells by luciferase reporter gene assay relative to OxDex-AEEA
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 870.03, ALogP 0.7, HBA 11, HBD 8, PSA 255.71, QED 0.08
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3
InChIKey: JZUTXVTYJDCMDU-RTBURBONSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.4, ALogP 2.87, HBA 7, HBD 0, PSA 66.46, QED 0.76
Compound (SMILES): O=c1[nH]cnc2c(CN[C@H](CO)[C@H](O)CO)c[nH]c12
InChIKey: CGYSFECPLYEOMH-HTQZYQBOSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 268.27, ALogP -1.95, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): CSc1nc(N2CCOCC2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
InChIKey: ISVTYRFHGWFKQR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 407.9, ALogP 3.5, HBA 7, HBD 0, PSA 56.07, QED 0.37
Compound (SMILES): CSc1nc(NCc2ccc(F)cc2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
InChIKey: KPGGMMWEAQLRRP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 445.93, ALogP 5.42, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CSc1nc(NCc2ccccc2F)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
InChIKey: VZDNATQSUISGTG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.93, ALogP 5.42, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
InChIKey: ZBRWUEWYCLNHKX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 441.96, ALogP 5.32, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CSc1nc(N2CCOCC2)c2cnn(CC(Br)c3ccccc3)c2n1
InChIKey: PYIPLYJRCWMWGU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 434.36, ALogP 3.52, HBA 7, HBD 0, PSA 56.07, QED 0.35
Compound (SMILES): CSc1nc(NCc2ccccc2)c2cnn(CC(Br)c3ccccc3)c2n1
InChIKey: DYYCEEKDQUZBGA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 454.4, ALogP 5.3, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CSc1nc(NCCc2ccccc2)c2cnn(CC(Br)c3ccccc3)c2n1
InChIKey: HPCOKDADORLSHM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 468.42, ALogP 5.34, HBA 6, HBD 1, PSA 55.63, QED 0.22
Compound (SMILES): O=C(NC1CC1)c1cnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
InChIKey: FZOGUASBOGBWGQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 498.15, ALogP 5.34, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): O=C(NC1CCCCCC1)c1cnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
InChIKey: UHMWUSMRKZLCEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 554.26, ALogP 6.9, HBA 3, HBD 1, PSA 46.92, QED 0.28
Compound (SMILES): O=C(O)CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: IQGHPUPMOUUHPP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 363.39, ALogP 1.95, HBA 4, HBD 3, PSA 120.77, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C(=O)OCC(=O)c3ccccc3)ccc21
InChIKey: ZQZUYCOCZVCTIC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.4, ALogP 2.05, HBA 5, HBD 0, PSA 80.75, QED 0.6
Compound (SMILES): O=C1NC(=O)C(CCc2ccncc2)(C2CCCCC2)C(=O)N1
InChIKey: RLJYCZREXIWYAI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.37, ALogP 1.95, HBA 4, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2F)n1)Nc1ccc2c(c1)OCO2
InChIKey: MURINWVRNUDOHN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 341.3, ALogP 1.85, HBA 7, HBD 1, PSA 91.16, QED 0.78
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1
InChIKey: VVMRGJMCVMMCMT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 334.4, ALogP 2.53, HBA 6, HBD 2, PSA 93.21, QED 0.85
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OCC)C1
InChIKey: WJHMSNNJLVHLAU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.45, ALogP 2.58, HBA 8, HBD 0, PSA 105.41, QED 0.69
Compound (SMILES): CCN1C(=S)SC(=O)C1=C1C=C(C)N(Cc2ccco2)C(C)=C1
InChIKey: AQWLITYTSYRLNQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.48, ALogP 4.04, HBA 5, HBD 0, PSA 36.69, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(-c3nnc(S)o3)cc12
InChIKey: YNKDEHKXKOAEBW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 314.4, ALogP 3.73, HBA 7, HBD 1, PSA 56.74, QED 0.57
Compound (SMILES): Oc1ccc(/N=C/c2ccc(-c3cccs3)s2)cc1
InChIKey: UMPJRGAFFRSXRX-MHWRWJLKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 285.39, ALogP 4.93, HBA 4, HBD 1, PSA 32.59, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2ccncc2)CN1C(C)=O
InChIKey: DYBBHRRDRJTRSU-RYUDHWBXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 291.31, ALogP -0.03, HBA 5, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2cnccn2)CN1C(C)=O
InChIKey: FBMGHEDUGHGPQZ-ONGXEEELSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 292.3, ALogP -0.63, HBA 6, HBD 1, PSA 101.49, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)/C=C/c2ccccc2)CN1C(C)=O
InChIKey: BPUSUNXICFCCSU-JJGIJDNGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 316.36, ALogP 0.98, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)/C=C/c2ccc(OC)c(OC)c2)CN1C(C)=O
InChIKey: KGKJMMZCNMIUBO-ODYMAQSMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 376.41, ALogP 1, HBA 6, HBD 1, PSA 94.17, QED 0.59
Compound (SMILES): O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIKey: NGNALWDRPKNJGR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK cells
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 350.42, ALogP 3.17, HBA 4, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): CCC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(OC)cc1
InChIKey: NTDYFAGLZXGFDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 322.41, ALogP 4.09, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1OC
InChIKey: WHKSEHKYYXHCTA-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 272.3, ALogP 3.29, HBA 4, HBD 2, PSA 58.92, QED 0.84
Compound (SMILES): COc1cc(/C=C/c2ccc3ccccc3c2)cc(OC)c1
InChIKey: BEWBEVSAYPCXOM-BQYQJAHWSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 290.36, ALogP 5.03, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): COc1cccc(/C=C/c2ccc(OC)c(OC)c2)c1
InChIKey: XBKHGLHQLPMZFQ-BQYQJAHWSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COc1ccc(/C=C/c2cccc(F)c2)cc1OC
InChIKey: UJIRQJMAFCLRDU-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 258.29, ALogP 4.01, HBA 2, HBD 0, PSA 18.46, QED 0.77
Compound (SMILES): COc1ccc(/C=C/c2ccc(N(C)C)cc2)cc1OC
InChIKey: VTJLSSPEZXUILX-AATRIKPKSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 283.37, ALogP 3.94, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): C/C(=C\c1cc(O)cc(O)c1)c1ccc(O)cc1
InChIKey: VGFHSGPMFRAPBJ-UXBLZVDNSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 242.27, ALogP 3.36, HBA 3, HBD 3, PSA 60.69, QED 0.71
Compound (SMILES): C/C(=C\c1cc(O)cc(O)c1)c1cccc(F)c1
InChIKey: WZXLSMRCLDEQJR-BJMVGYQFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 244.26, ALogP 3.8, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): C/C(=C\c1cc(O)cc(O)c1)c1ccc(C(F)(F)F)cc1
InChIKey: RNHLNSUTABABRR-UXBLZVDNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 294.27, ALogP 4.68, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): COc1cc(/C=C(\C)c2ccc(C(F)(F)F)cc2)cc(OC)c1
InChIKey: GDWKKQTUWXKJKS-XYOKQWHBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 322.33, ALogP 5.28, HBA 2, HBD 0, PSA 18.46, QED 0.71
Compound (SMILES): COc1ccc(/C=C(/c2cc(OC)cc(OC)c2)C(F)(F)F)cc1
InChIKey: VDSXWZYHKXJDEQ-IUXPMGMMSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 338.33, ALogP 4.82, HBA 3, HBD 0, PSA 27.69, QED 0.73
Compound (SMILES): CCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OGDGSSCZSVKLCY-ZZTWKDBPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by competitive inhibition assay
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 875.12, ALogP 1.83, HBA 11, HBD 7, PSA 244.35, QED 0.05
Compound (SMILES): CCCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CNPDNWPUIFRSSB-LTLCPEALSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by continuous fluorometric assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 903.18, ALogP 2.61, HBA 11, HBD 7, PSA 244.35, QED 0.05
Compound (SMILES): CCCCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RHAGEQSMXZMAPU-MQDBWYGVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by continuous fluorometric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 931.23, ALogP 3.39, HBA 11, HBD 7, PSA 244.35, QED 0.05
Compound (SMILES): CCCCCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CCCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WAALCGPOMBSLPL-LSLOANPCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by continuous fluorometric assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 959.29, ALogP 4.17, HBA 11, HBD 7, PSA 244.35, QED 0.05
Compound (SMILES): CCCCCCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CCCCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CLBMLSLSTKVNCL-ZSDKEGLESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by continuous fluorometric assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 987.34, ALogP 4.95, HBA 11, HBD 7, PSA 244.35, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OQCFNYNJGHGBOH-ZSDKEGLESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by continuous fluorometric assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 983.31, ALogP 4.17, HBA 11, HBD 7, PSA 244.35, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IDYNFHCOXWGVJX-JAUPIYOJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by continuous fluorometric assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1011.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)CCC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DHKATXRIFVGDIU-RGZYMCLJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by continuous fluorometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1039.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)CCCCC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)CCCCC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YEFIVRYZMBUESR-MYKHETFVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease dimerization by Zhang-Poorman kinetic assay
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 1095.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MNUIECZNQURADN-JAUPIYOJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by continuous fluorometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 999.27, ALogP 3.5, HBA 11, HBD 7, PSA 244.35, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HRGPYVNRLXCDAX-RGZYMCLJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by continuous fluorometric assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1027.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YPMKCRNDLZHJAZ-JAUPIYOJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by continuous fluorometric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1031.26
Compound (SMILES): CCCCCCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CCCCCC)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NUDFBDWVXFYWIX-LFSSRMHESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by continuous fluorometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 987.34, ALogP 4.95, HBA 11, HBD 7, PSA 244.35, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)CCCCC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)CCCCC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ASMZMXXDTLWPIP-LVECIFTHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by continuous fluorometric assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 1095.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JIDCQMLFDUZVGM-LNWSHRPOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease dimerization by Zhang-Poorman kinetic assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 908.15, ALogP 3.23, HBA 9, HBD 9, PSA 289.21, QED 0.05
Compound (SMILES): CSc1nc(Nc2cccc(F)c2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
InChIKey: KTMLSLLBYJRFEL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 431.9, ALogP 5.55, HBA 6, HBD 1, PSA 55.63, QED 0.25
Compound (SMILES): CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(Cl)cc1
InChIKey: PQGAFDPCIGTESN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 396.35, ALogP 5, HBA 6, HBD 1, PSA 55.63, QED 0.35
Compound (SMILES): CCCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(Cl)cc1
InChIKey: PHGQUQJRZPOAPX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.37, ALogP 5.39, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CCN(CC)c1nc(SC)nc2c1cnn2CC(Cl)c1ccc(Cl)cc1
InChIKey: VKNRLQOYHCAPJL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 410.37, ALogP 5.03, HBA 6, HBD 0, PSA 46.84, QED 0.31
Compound (SMILES): CSc1nc(N2CCOCC2)c2cnn(CC(Cl)c3ccc(Cl)cc3)c2n1
InChIKey: GIDPNLGXOPGEOE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 424.36, ALogP 4.02, HBA 7, HBD 0, PSA 56.07, QED 0.35
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: WIVGMFFLXFXBJZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 406.92, ALogP 4.48, HBA 6, HBD 1, PSA 58.87, QED 0.46
Compound (SMILES): CCCNc1nc(N(C)C)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: ORSJMRYJQKLLEC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 358.88, ALogP 3.69, HBA 6, HBD 1, PSA 58.87, QED 0.65
Compound (SMILES): CN(C)c1nc(N2CCOCC2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: PILUHXMDBJGVEZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 386.89, ALogP 2.71, HBA 7, HBD 0, PSA 59.31, QED 0.63
Compound (SMILES): C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S
InChIKey: PTRVCICYKILIEH-SQFISAMPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 428.58, ALogP 3.09, HBA 7, HBD 1, PSA 77.92, QED 0.32
Compound (SMILES): CCN(CC)CC.CN1C(=O)/C(=C2/C=Cc3ccccc3N2CCCS(=O)(=O)O)SC1=S
InChIKey: LJIWTQZYGOAIKX-IERUDJENSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 396.52, ALogP 2.5, HBA 6, HBD 1, PSA 77.92, QED 0.48
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C\c4cc(C)n(C)c4C)c(=O)n32)c(OC)c1
InChIKey: OASXKSSRDUUVRV-NHDPSOOVSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.58, ALogP 2.8, HBA 8, HBD 0, PSA 74.82, QED 0.58
Compound (SMILES): CCN1C(=O)/C(=C2/C=CC=CN2C)SC1=S
InChIKey: HLIACYSTIJITSD-CMDGGOBGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.36, ALogP 2.09, HBA 4, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): COc1cc(OC)cc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)c1
InChIKey: DIPCWZOATLQURP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.38, ALogP 4.25, HBA 8, HBD 1, PSA 82.3, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(-c4ccccc4C)n3)c(OC)n2)cc1
InChIKey: NIYQMYRMPIYCDM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.41, ALogP 4.79, HBA 6, HBD 0, PSA 70.27, QED 0.5
Compound (SMILES): Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F
InChIKey: PYFRREJCFXFNRR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Non-competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 410.42, ALogP 3.23, HBA 4, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O
InChIKey: RRXCEVZGPPDCGR-RQJHMYQMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 187.19, ALogP -0.86, HBA 4, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: WXWCEHFFHYJWIF-JOVKLMRISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 335.36, ALogP 0.85, HBA 6, HBD 1, PSA 85.3, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(C)=O
InChIKey: KCONJLWEYUCWTH-OCCSQVGLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.39, ALogP 0.86, HBA 6, HBD 0, PSA 89.98, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2cccnc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: KTJDKDVTYIKQCS-AZGCOUAMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 439.47, ALogP 1.68, HBA 7, HBD 1, PSA 107.06, QED 0.52
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2cccnc2)CN1C(=O)CCc1ccc(OC)c(OC)c1
InChIKey: PJARMVPVJAFMPZ-ROUUACIJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 441.48, ALogP 1.6, HBA 7, HBD 1, PSA 107.06, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)/C=C/c2ccccc2)CN1C(=O)CCc1ccc(OC)c(OC)c1
InChIKey: AHTVSMWLENJGJF-VIEJVQOZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.53, ALogP 2.61, HBA 6, HBD 1, PSA 94.17, QED 0.45
Compound (SMILES): COc1cc(C(=O)N[C@H]2C[C@@H](C(=O)NO)N(C(C)=O)C2)cc(OC)c1OC
InChIKey: LBXMPUXEDBNURB-RYUDHWBXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 381.39, ALogP -0.06, HBA 7, HBD 3, PSA 126.43, QED 0.47
Compound (SMILES): CC(=O)N1C[C@@H](NC(=O)c2cccnc2)C[C@H]1C(=O)NO
InChIKey: LZVWNHAIDYLKHC-QWRGUYRKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 292.3, ALogP -0.69, HBA 5, HBD 3, PSA 111.63, QED 0.5
Compound (SMILES): CCCCCCCCCCCCNCc1ccccc1O
InChIKey: UZCNFBQYJDZBRH-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK cells
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 291.48, ALogP 5.4, HBA 2, HBD 2, PSA 32.26, QED 0.48
Compound (SMILES): CCCCCCCCCCCCNCc1cccc(O)c1
InChIKey: NWEAUIOBGAAMKG-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK cells
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 291.48, ALogP 5.4, HBA 2, HBD 2, PSA 32.26, QED 0.48
Compound (SMILES): CCCCCCCCCCCCNCc1ccc(OC)c(O)c1
InChIKey: JDKPVYCGWSWPHW-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK cells
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 321.5, ALogP 5.41, HBA 3, HBD 2, PSA 41.49, QED 0.45
Compound (SMILES): Oc1ccccc1CNCCC=C(c1ccccc1)c1ccccc1
InChIKey: XAVMYJCDXCOICA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK cells
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 329.44, ALogP 5, HBA 2, HBD 2, PSA 32.26, QED 0.6
Compound (SMILES): Oc1cc(O)cc(/C=C/c2cccc(F)c2)c1
InChIKey: MMDDHOZYUASFIP-SNAWJCMRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 230.24, ALogP 3.41, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(F)cc2)c1
InChIKey: HUFXCDXXKBCLOZ-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 230.24, ALogP 3.41, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(C(F)(F)F)cc2)c1
InChIKey: GROVAYYDTFNUGO-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 280.24, ALogP 4.29, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: JJNQRIBTBNZQBJ-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 257.25, ALogP 3.18, HBA 4, HBD 2, PSA 83.6, QED 0.5
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc3ccccc3c2)c1
InChIKey: FDFWGPCFEKWUII-AATRIKPKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 262.31, ALogP 4.42, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: XZDKRJXCZKYDNA-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 255.32, ALogP 3.33, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): C/C(=C\c1ccc(C(F)(F)F)cc1)c1ccc(O)cc1
InChIKey: CBPIQQDZRVMUPW-ZHACJKMWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 278.27, ALogP 4.97, HBA 1, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): C/C(=C\c1ccc(O)cc1)c1cc(O)cc(O)c1
InChIKey: YYHFBBQMCXAWJV-UXBLZVDNSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 242.27, ALogP 3.36, HBA 3, HBD 3, PSA 60.69, QED 0.71
Compound (SMILES): COc1ccc(/C=C(\C)c2cc(O)cc(O)c2)cc1OC
InChIKey: XSSUBDJHWZZNPL-IZZDOVSWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 286.33, ALogP 3.68, HBA 4, HBD 2, PSA 58.92, QED 0.84
Compound (SMILES): C/C(=C\c1cccc(F)c1)c1cc(O)cc(O)c1
InChIKey: VJYCOEIIIBNIEJ-BJMVGYQFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 244.26, ALogP 3.8, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): C/C(=C\c1ccc(C(F)(F)F)cc1)c1cc(O)cc(O)c1
InChIKey: ZWCWIYZZQPFRBQ-UXBLZVDNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 294.27, ALogP 4.68, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): C/C(=C\c1ccc(N(C)C)cc1)c1cc(O)cc(O)c1
InChIKey: NEICYFZPWIYMDP-XYOKQWHBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 269.34, ALogP 3.72, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1cc(/C=C(/c2ccc(F)cc2)C(F)(F)F)cc(OC)c1
InChIKey: NTIFJGDISLGTSH-SXGWCWSVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.29, ALogP 4.95, HBA 2, HBD 0, PSA 18.46, QED 0.58
Compound (SMILES): COc1ccc(/C=C(/c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1OC
InChIKey: ULPHPESRRSVYRJ-ZSOIEALJSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 376.3, ALogP 5.83, HBA 2, HBD 0, PSA 18.46, QED 0.49
Compound (SMILES): CC/C(=C\c1ccc(OC)c(OC)c1)c1cc(O)cc(O)c1
InChIKey: RUTYLAWDRHFHCR-NTUHNPAUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 300.35, ALogP 4.07, HBA 4, HBD 2, PSA 58.92, QED 0.82
Compound (SMILES): CC/C(=C\c1cccc(F)c1)c1cc(O)cc(O)c1
InChIKey: YGLGOLHWMZAACM-WUXMJOGZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 258.29, ALogP 4.19, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): CC/C(=C\c1ccc(C(F)(F)F)cc1)c1cc(O)cc(O)c1
InChIKey: KPMUSPUIKVTNQJ-KPKJPENVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 308.3, ALogP 5.07, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC2CCc3ccccc32)cc1F
InChIKey: WRMUZKBAXLSEAP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 504.6, ALogP 4.8, HBA 5, HBD 1, PSA 60.03, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(F)c(F)c1)N(CC(=O)NC1CCc3ccccc31)CC2
InChIKey: BHSJTVPIBONPNY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.57, ALogP 4.93, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(C)c(C)c1)N(CC(=O)NC1CCc3ccccc31)CC2
InChIKey: YGJXGLLZMWNQHE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 484.64, ALogP 5.27, HBA 4, HBD 1, PSA 50.8, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccccc1)N(CC(=O)NCc1ccccc1)CC2
InChIKey: WQVAQRAJJHVITJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 5731 nM (pChEMBL 5.239999771118164)
Descriptors: MW 430.55, ALogP 4.16, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)CCN1
InChIKey: ABKBSWVRNXDREE-IBGZPJMESA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.56, ALogP 3.27, HBA 4, HBD 2, PSA 47.61, QED 0.75
Compound (SMILES): C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1
InChIKey: RZKDEGZIFSJVNA-IBGZPJMESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.56, ALogP 3.27, HBA 4, HBD 2, PSA 47.61, QED 0.75
Compound (SMILES): C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1
InChIKey: RZKDEGZIFSJVNA-LJQANCHMSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.56, ALogP 3.27, HBA 4, HBD 2, PSA 47.61, QED 0.75
Compound (SMILES): CC(C(=O)N1CCC(Nc2ccc(F)cc2)CC1)c1ccc(CN2C[C@@H](C)N[C@@H](C)C2)cc1
InChIKey: DSMHXHKJIOOKIY-WCRBZPEASA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 452.62, ALogP 4.21, HBA 4, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): CCCCNc1ncc2c(=O)c(C(=O)NOC)cn(-c3ccc4c(c3)CCC4)c2n1
InChIKey: JEJSSNDSYNIUAX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.47, ALogP 2.77, HBA 7, HBD 2, PSA 98.14, QED 0.46
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(OC)nc3)ncc2c1=O
InChIKey: HBLRDVRCACKNEQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 458.48, ALogP 2.71, HBA 9, HBD 2, PSA 120.26, QED 0.42
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2c1=O
InChIKey: ZRFHPQJKWGDUBG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 540.62, ALogP 3.18, HBA 9, HBD 2, PSA 110.61, QED 0.33
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCC(F)(F)CC4)cc3)ncc2c1=O
InChIKey: UFMVGZKURDIVSO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 574.63, ALogP 4.58, HBA 8, HBD 2, PSA 101.38, QED 0.3
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCNC(=O)C4)cc3)ncc2c1=O
InChIKey: BXLHQIPDVVBUIY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 553.62, ALogP 2.28, HBA 9, HBD 3, PSA 130.48, QED 0.28
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)C(=O)C4)cc3)ncc2c1=O
InChIKey: QANNVIMWUIYCJL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 567.65, ALogP 2.62, HBA 9, HBD 2, PSA 121.69, QED 0.31
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCS(=O)(=O)NC(C)=O)cc3)ncc2c1=O
InChIKey: ZVKLAKFTPJGJCF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 576.64, ALogP 2.31, HBA 10, HBD 3, PSA 161.38, QED 0.25