lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIKey: XFYAWJKXDPURTA-BFGHFXMOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 667.23, ALogP 4.48, HBA 8, HBD 0, PSA 99.7, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCN(C)CC4)ccc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIKey: KEWYHZTWCRARDP-MFACQUFMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 696.27, ALogP 3.64, HBA 9, HBD 0, PSA 102.94, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIKey: NUWNAUVHMPVPKS-BFGHFXMOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 663.2, ALogP 5.76, HBA 9, HBD 0, PSA 105.42, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN(C)C)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIKey: OAIPTJXKMLWSCX-GMCHKSTQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 637.16, ALogP 5.22, HBA 9, HBD 0, PSA 105.42, QED 0.24
Compound (SMILES): CNCc1ccc(OC)c([C@@]2(N3CCC[C@H]3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3ccc(Cl)cc32)c1
InChIKey: CCDGXHHJZYGCCT-JTSJOTPCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 623.13, ALogP 4.88, HBA 9, HBD 1, PSA 114.21, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCN(C)CC4)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIKey: XEJCDFZDXXUIAO-MFACQUFMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 692.24, ALogP 4.91, HBA 10, HBD 0, PSA 108.66, QED 0.24
Compound (SMILES): CC(C)c1nn2ccccc2c1C1=NNC(=O)C[C@H]1C
InChIKey: FBMGIJYUJOIVIO-SNVBAGLBSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 270.34, ALogP 2.32, HBA 4, HBD 1, PSA 58.76, QED 0.91
Compound (SMILES): COc1ccc(-c2ccc(=O)[nH]n2)c2cc(C(C)C)nn12
InChIKey: YZAZZPQKKOHZMF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.32, ALogP 2.22, HBA 5, HBD 1, PSA 72.28, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(C(C)C)nn12
InChIKey: KWDQBWJHNXTHPY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 374.44, ALogP 3.74, HBA 6, HBD 0, PSA 61.42, QED 0.53
Compound (SMILES): COc1ccc(C2=NN(Cc3ccccc3)C(=O)CC2)c2cc(C(C)C)nn12
InChIKey: DAZLPJKWBKLVOK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 376.46, ALogP 3.99, HBA 5, HBD 0, PSA 59.2, QED 0.68
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(OC(F)(F)F)cc2)c1)C(=O)O
InChIKey: BCZXWVFNOOINGV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fussed PPARgamma expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 425.4, ALogP 4.18, HBA 4, HBD 2, PSA 84.86, QED 0.63
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2cccc(Oc3ccccc3)c2)c1)C(=O)O
InChIKey: KIBDJNDHJITXMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fussed PPARdelta expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 433.5, ALogP 5.07, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccccc2Oc2ccccc2)c1)C(=O)O
InChIKey: RAOVZDHGUXLDBH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fussed PPARgamma expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.5, ALogP 5.07, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2cccc(-c3ccccc3)c2)c1)C(=O)O
InChIKey: ZDLLLSMGUYNIKU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fussed PPARdelta expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 417.51, ALogP 4.95, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccccc2-c2ccccc2)c1)C(=O)O
InChIKey: ZZZOPDYSYWKLLT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fussed PPARgamma expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 4.95, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(OCc3ccccc3)cc2)c1)C(=O)O
InChIKey: QXNHXQDADKHRRU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fussed PPARdelta expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 447.53, ALogP 4.86, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(OCCc3ccccc3)cc2)c1)C(=O)O
InChIKey: GFYXAMCIIBYSOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fussed PPARdelta expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 461.56, ALogP 4.9, HBA 4, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1)C(=O)O
InChIKey: AWMUDSVYMAZNQC-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fussed PPARgamma expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 451.49, ALogP 5.21, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)c1)C(=O)O
InChIKey: DPMJMRCDAHDVSG-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fussed PPARgamma expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 467.95, ALogP 5.72, HBA 4, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccc(Br)cc3)cc2)c1)C(=O)O
InChIKey: SLSLHZJNGCVCPJ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fussed PPARgamma expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 512.4, ALogP 5.83, HBA 4, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): O=C(c1ccco1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WIYFQNKIVFKELN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 3.37, HBA 5, HBD 1, PSA 78.93, QED 0.8
Compound (SMILES): O=C(NCc1ccc(-n2cccn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: BXLWVAKSQMYQKF-HRUVVLKGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 468.94, ALogP 2.23, HBA 6, HBD 3, PSA 107.69, QED 0.49
Compound (SMILES): Cc1cc(CN)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: QWJOPXDAQCDRRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of S1P2 receptor
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 389.28, ALogP 5.58, HBA 3, HBD 2, PSA 68.26, QED 0.61
Compound (SMILES): CC(=O)NCCc1csc2ccc(F)cc12
InChIKey: BGEUHXQJMMIBOC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 237.3, ALogP 2.72, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: QDUMTUZTHHQTAT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.45, ALogP 5.01, HBA 3, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): CCC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: YSLKHVWOBDFWHD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 377.48, ALogP 5.4, HBA 3, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): O=C(CBr)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: YYDDDHFJIVHFDU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 5.21 nM (pChEMBL 8.279999732971191)
Descriptors: MW 442.35, ALogP 5.38, HBA 3, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): C=CCC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: QURSEHRPLOXNGN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 389.49, ALogP 5.57, HBA 3, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: JEYPFNBXIDDNSZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of S1P2 receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.24, ALogP 5.83, HBA 3, HBD 2, PSA 62.47, QED 0.57
Compound (SMILES): Cc1ccc(C)c(-c2ccc(C(=O)Nc3c(C)cccc3C)o2)c1
InChIKey: FDAYNZPRBYZBIV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at S1P5 receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.4, ALogP 5.43, HBA 2, HBD 1, PSA 42.24, QED 0.7
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@@H](NCc3ccccc3)CC2)O1
InChIKey: BITTYRNNBNMMOO-CTTUZFCVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 337.46, ALogP 4.16, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@@H](N(C)Cc3ccccc3)CC2)O1
InChIKey: AFKWCRVKGFPGQY-FXCIWXGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 351.49, ALogP 4.5, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@H](N(C)Cc3ccccc3)CC2)O1
InChIKey: AFKWCRVKGFPGQY-KFWDTITQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in human RPMI8226 cell membranes incubated for 2 hrs under shaking by scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 351.49, ALogP 4.5, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): F[C@@H]1CNCC[C@H]1n1cc(-c2ccc3c(c2)Cc2c[nH]nc2-3)c(-c2ccncc2)n1
InChIKey: XMUIHQBLEQJXIH-NHCUHLMSSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 400.46, ALogP 3.78, HBA 5, HBD 2, PSA 71.42, QED 0.48
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(Cl)cc2OC)cc1)C(=O)O
InChIKey: URSICMCCELQDGV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.97, ALogP 5.93, HBA 5, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc3ncccc3c2)cc1)C(=O)OCC
InChIKey: FFSHRRMQIQKVCO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.6, ALogP 6.3, HBA 6, HBD 0, PSA 57.65, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: RRTIONDZEJYWBN-VDXVSALRSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Noncompetitive inhibition of Bacillus subtilis MraY using radiolabeled UDP-GlcNAc as substrate after 30 mins by Lineweaver-Burk plot
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 915.96, ALogP -6.31, HBA 18, HBD 16, PSA 423.36, QED 0.05
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: RRTIONDZEJYWBN-QIPPTGISSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Noncompetitive inhibition of Bacillus subtilis MraY using radiolabeled UDP-GlcNAc as substrate after 30 mins by Lineweaver-Burk plot
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 915.96, ALogP -6.31, HBA 18, HBD 16, PSA 423.36, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCC[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: JJBWEBWBMNYISO-VGCNZUSJSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Noncompetitive inhibition of Bacillus subtilis MraY using radiolabeled UDP-GlcNAc as substrate after 30 mins by Lineweaver-Burk plot
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1070.25
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: JJBWEBWBMNYISO-NUKHGBOJSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Noncompetitive inhibition of Bacillus subtilis MraY using radiolabeled UDP-GlcNAc as substrate after 30 mins by Lineweaver-Burk plot
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1070.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: ORYLQLGPWPORPN-VXNXHJTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 580.69, ALogP -0.82, HBA 7, HBD 8, PSA 229.75, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: UXNDGPPTVKDIOD-QAXCHELISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from KOR in guinea pig brain membranes after 2 hrs
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 820.84, ALogP 3.39, HBA 7, HBD 7, PSA 206.97, QED 0.06
Compound (SMILES): O=C1Cc2c([nH]c3ccncc23)-c2ccccc2N1
InChIKey: WOUDPYBESPZALS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells assessed as incorporation of [gamma-33P]-ATP in to pRB fragment (773 to 928) substrate after 30 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 249.27, ALogP 2.72, HBA 2, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]
InChIKey: NDYRLQTTYAQSBB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells assessed as incorporation of [gamma-33P]-ATP in to pRB fragment (773 to 928) substrate after 30 mins by scintillation counting
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 340.41, ALogP 3.67, HBA 1, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1
InChIKey: QSSHEITWSXIQFH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells assessed as incorporation of [gamma-33P]-ATP in to pRB fragment (773 to 928) substrate after 30 mins by scintillation counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 265.27, ALogP 1.96, HBA 2, HBD 2, PSA 71.83, QED 0.48
Compound (SMILES): O=C(c1cccc(-n2cccn2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: TWIBJRRRYBAZFC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 3.96, HBA 6, HBD 1, PSA 83.61, QED 0.55
Compound (SMILES): O=C(c1ccc(Br)o1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WNEROHGKDZHSKR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.24, ALogP 4.13, HBA 5, HBD 1, PSA 78.93, QED 0.7
Compound (SMILES): CCOc1cccc2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)oc12
InChIKey: RYVYKTUEZLLCFU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 4.92, HBA 6, HBD 1, PSA 88.16, QED 0.49
Compound (SMILES): O=C(c1ccc[nH]1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: HWIJNEYNLNZLHH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.11, HBA 4, HBD 2, PSA 81.58, QED 0.77
Compound (SMILES): O=C(c1cccs1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: FZEFXBSMKLLKED-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 3.84, HBA 5, HBD 1, PSA 65.79, QED 0.78
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3ccc(O)cc3c(=O)c2c1O
InChIKey: CBJCQKZZWUEEQY-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELISA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 380.44, ALogP 5.08, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(O)ccc3oc12
InChIKey: ZHJQVNDLFGICFY-VCHYOVAHSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.56, ALogP 6.81, HBA 5, HBD 3, PSA 90.9, QED 0.27
Compound (SMILES): CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: FDVSPBLZPJMXFV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.89, ALogP 5.1, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): CCc1c(C)nc(-c2ccc(F)s2)nc1Nc1ccc(CC(=O)O)cc1F
InChIKey: CXBHAEGCPVKQMW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 4.72, HBA 5, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): CCC(CC)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: RKSBPFMNOJWYSB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-fused ER-alpha expressed in HEK293 cells assessed as inhibition of 17beta-estradiol-induced effect by luciferase reporter gene assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 256.35, ALogP 4.2, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): O=C(c1ccc(-c2cccnc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: XMTVESXRQJESQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.5, ALogP 4.9, HBA 6, HBD 1, PSA 78.68, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(F)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PXRGAWZIQZMHTH-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 427.47, ALogP 2.22, HBA 6, HBD 4, PSA 95.08, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XPBIIANBNARGIV-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 443.93, ALogP 2.74, HBA 6, HBD 4, PSA 95.08, QED 0.49
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N2CCC3COCCC32)C1
InChIKey: PHDISVGKDQNAFO-UXUZRQAQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 494.6, ALogP 4.05, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2C3CCCC2COC3)C1
InChIKey: FVSIYTJTQCCANT-LVVZLTOESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 508.63, ALogP 4.35, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N(C)[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIKey: BSHRHPDLDQVXJW-FFHOAYQKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 512.62, ALogP 3.68, HBA 6, HBD 0, PSA 58.14, QED 0.58
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N(C)[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cnn3)CC2)(C(C)C)C1
InChIKey: MRJZQHBWCLENCQ-WHLIWEHUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 513.61, ALogP 3.07, HBA 7, HBD 0, PSA 71.03, QED 0.58
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)cnn3)CC2)CC[C@@H](NC2C3CCCC2COC3)C1
InChIKey: CPYOSEQZRMESCN-LXUBISQBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.62, ALogP 3.74, HBA 6, HBD 1, PSA 70.59, QED 0.65
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SWTYTNNIWDGTHR-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor W741C mutant by competitive binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.45, ALogP 3.89, HBA 5, HBD 2, PSA 107.26, QED 0.6
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccccc1Cc1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: FSKOUVRHXVEHAY-DEOSSOPVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor W741C mutant by competitive binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 502.51, ALogP 4.33, HBA 5, HBD 2, PSA 107.26, QED 0.5
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccccc1-c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JVWUCKAQMAORAG-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor W741C mutant by competitive binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.49, ALogP 4.41, HBA 5, HBD 2, PSA 107.26, QED 0.53
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(NCC3CCNCC3)c2o1
InChIKey: JPSRNNAKSXAWPL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.22, ALogP 3.31, HBA 4, HBD 3, PSA 74.5, QED 0.79
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc(Br)cc3cc(C(=O)O)oc23)CC1
InChIKey: BLBAWGODFTZAEY-PHIMTYICSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.22, ALogP 3.58, HBA 4, HBD 3, PSA 88.49, QED 0.79
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Br)cc3cc(C(=O)O)oc23)CC1
InChIKey: BLBAWGODFTZAEY-XYPYZODXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.22, ALogP 3.58, HBA 4, HBD 3, PSA 88.49, QED 0.79
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cncc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: GAAFVUXDDNGWFO-SPHCQZIESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 498.59, ALogP 3.34, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ccnc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: OPXCVQLQSGYEGM-QUFILJBYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 498.59, ALogP 3.34, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cncc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: CHFJPWYYMLQDHW-KCESLBEFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ccnc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: PQCCUNFEYSQFHJ-KCESLBEFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)(C(C)C)C1
InChIKey: WUEQPQSUWDSVRO-KCESLBEFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nncc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: YLVNAYQFRWZYPH-FOUBCARRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 500.57, ALogP 2.13, HBA 8, HBD 1, PSA 92.71, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cnn3)CC2)(C(C)C)C1
InChIKey: LRQMIWXNBZECDM-AWWSKVOZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): CCO[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIKey: BFASFNFZHNRMQV-APDHKMKFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 512.62, ALogP 3.73, HBA 6, HBD 1, PSA 66.93, QED 0.6
Compound (SMILES): CCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIKey: BFASFNFZHNRMQV-FFHOAYQKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 512.62, ALogP 3.73, HBA 6, HBD 1, PSA 66.93, QED 0.6
Compound (SMILES): CCC1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIKey: RJYBDEJWDSFJHQ-KLYITFQCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 496.62, ALogP 4.35, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2CCOCC2)C1
InChIKey: CFFHQGYBIQAXID-OFNKIYASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 468.56, ALogP 3.71, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2O)C1
InChIKey: PZWALEZJXWWGIX-AWWSKVOZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 484.56, ALogP 2.68, HBA 6, HBD 2, PSA 77.93, QED 0.67
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNCC2CC2)n1
InChIKey: YICPRNFRCVOHKV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Iinhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.34, ALogP 2.79, HBA 4, HBD 1, PSA 47.04, QED 0.89
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC2CCCC2)c1
InChIKey: CKMRXGUDSNAKMN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Iinhibition of CYP2D6
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 300.38, ALogP 3.93, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)c2cnccn2)c1
InChIKey: JVJRXNFULOSTER-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Iinhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.34, ALogP 2.62, HBA 5, HBD 1, PSA 77, QED 0.77
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)c2ccccn2)c1
InChIKey: XEKZQVZQOZRWEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Iinhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.35, ALogP 3.22, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): Cl.O=C(Nc1ccccc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: ZUBLNWRGQSNWGQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 322.41, ALogP 4.14, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(CCCN1C2C3C4CC5C6C4C2C6C1(O)C53)c1ccc(F)cc1
InChIKey: HJKLOGARPBXZTP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor expressed in HEK cells
Measurement: Ki = 1724 nM (pChEMBL 5.760000228881836)
Descriptors: MW 339.41, ALogP 2.55, HBA 3, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): c1ccc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2)cc1
InChIKey: WEWPMAKQEUSKPV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.47, ALogP 5.41, HBA 1, HBD 1, PSA 19.03, QED 0.48
Compound (SMILES): CC1(C)c2cc(N3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: YKKQUJHYJQWYHQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR activity by TR-FRET assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 426.52, ALogP 3.43, HBA 5, HBD 1, PSA 72.36, QED 0.68
Compound (SMILES): CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: LLGFEJJPLZCCQL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): COc1ccc2c(c1)c(C(=O)N1CCCNCC1)c(C)n2S(=O)(=O)c1ccc(OC)c(C)c1C
InChIKey: PNQGELHLYTXMRZ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 485.61, ALogP 3.26, HBA 7, HBD 1, PSA 89.87, QED 0.6
Compound (SMILES): CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIKey: BSOQXXWZTUDTEL-QAQREVAFSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 receptor (unknown origin) expressed in HEK-Blue cells assessed as NF-kappaB transcriptional activity after 18 hrs by secreted embryonic alkaline phosphatase reporter gene assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 492.48, ALogP -4.33, HBA 10, HBD 8, PSA 246.84, QED 0.13
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: JXDBAMPVBYMQEE-XGGVPNMNSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 631.11, ALogP 2.26, HBA 10, HBD 1, PSA 138.81, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: UXLBCGXDZQCSQS-IADCTJSHSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 615.11, ALogP 3.29, HBA 9, HBD 0, PSA 118.58, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3nccnc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: XSVCEDLKELNLBS-SSVXIMEWSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 632.1, ALogP 1.66, HBA 11, HBD 1, PSA 151.7, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cnc(OC)nc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: LGZSJWGVSJWHSN-HHCKTEBMSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 662.12, ALogP 1.67, HBA 12, HBD 1, PSA 160.93, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccc(CN4CCCC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: RIEZNJOLFDSQNS-YTWZBVJHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 697.25, ALogP 4.49, HBA 9, HBD 0, PSA 108.93, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccc(CN4CCCC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIKey: BJPPSTZIMCILME-NHZFLZHXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 667.23, ALogP 4.48, HBA 8, HBD 0, PSA 99.7, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccc(CN4CCN(C)CC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIKey: UGAUVYQFLMYIQP-ZJJOJAIXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 696.27, ALogP 3.64, HBA 9, HBD 0, PSA 102.94, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: OSJMAQIACACGDU-WHMAPKLYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 697.25, ALogP 4.49, HBA 9, HBD 0, PSA 108.93, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIKey: XFYAWJKXDPURTA-BFGHFXMOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 667.23, ALogP 4.48, HBA 8, HBD 0, PSA 99.7, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCN(C)CC4)ccc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIKey: KEWYHZTWCRARDP-MFACQUFMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 696.27, ALogP 3.64, HBA 9, HBD 0, PSA 102.94, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIKey: NUWNAUVHMPVPKS-BFGHFXMOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 663.2, ALogP 5.76, HBA 9, HBD 0, PSA 105.42, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN(C)C)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIKey: OAIPTJXKMLWSCX-GMCHKSTQSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 637.16, ALogP 5.22, HBA 9, HBD 0, PSA 105.42, QED 0.24
Compound (SMILES): CNCc1ccc(OC)c([C@@]2(N3CCC[C@H]3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3ccc(Cl)cc32)c1
InChIKey: CCDGXHHJZYGCCT-JTSJOTPCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 623.13, ALogP 4.88, HBA 9, HBD 1, PSA 114.21, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCN(C)CC4)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIKey: XEJCDFZDXXUIAO-MFACQUFMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 692.24, ALogP 4.91, HBA 10, HBD 0, PSA 108.66, QED 0.24
Compound (SMILES): O=C(c1ccco1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WIYFQNKIVFKELN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 3.37, HBA 5, HBD 1, PSA 78.93, QED 0.8
Compound (SMILES): O=C(NCc1ccc(-n2cccn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: BXLWVAKSQMYQKF-HRUVVLKGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 468.94, ALogP 2.23, HBA 6, HBD 3, PSA 107.69, QED 0.49
Compound (SMILES): Cc1cc(CN)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: QWJOPXDAQCDRRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of S1P5 receptor
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 389.28, ALogP 5.58, HBA 3, HBD 2, PSA 68.26, QED 0.61
Compound (SMILES): CC(=O)NCCc1csc2ccc(F)cc12
InChIKey: BGEUHXQJMMIBOC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 237.3, ALogP 2.72, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: QDUMTUZTHHQTAT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 363.45, ALogP 5.01, HBA 3, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): CCC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: YSLKHVWOBDFWHD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 377.48, ALogP 5.4, HBA 3, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): O=C(CBr)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: YYDDDHFJIVHFDU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 7.27 nM (pChEMBL 8.140000343322754)
Descriptors: MW 442.35, ALogP 5.38, HBA 3, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): C=CCC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: QURSEHRPLOXNGN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 389.49, ALogP 5.57, HBA 3, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: JEYPFNBXIDDNSZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of S1P3 receptor
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 376.24, ALogP 5.83, HBA 3, HBD 2, PSA 62.47, QED 0.57