lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(SCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: PXQSRAWVKJTJBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5-HT2A receptor by radioligand displacement assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 378.94, ALogP 5.17, HBA 3, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): Fc1ccc(OCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: NLEQSFUEJXECJY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 362.88, ALogP 4.46, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): COc1ccc(/C=N/O[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O)N(C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(C)=O)C2)cc1OC
InChIKey: MJZZLWSKBXDTGS-KAXZWBJDSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Inhibition of human Tsg101 binding to GST-tagged P6 protein by surface plasmon resonance method
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 1186.24
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4cn[nH]c4)cc3)nc2n1CC1CCCCC1
InChIKey: PYCNDDRHPKYGKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.45, ALogP 3.76, HBA 5, HBD 2, PSA 92.25, QED 0.57
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc4[nH]ncc4c3)nc2n1CC1CCCCC1
InChIKey: XXHQSBYZXVKKML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.41, ALogP 3.24, HBA 5, HBD 2, PSA 92.25, QED 0.59
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CC[18F])CC2)C(=O)N1
InChIKey: BRXGWWVUCIZYMM-VNRZBHCFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 426.45, ALogP 1.63, HBA 6, HBD 2, PSA 90.98, QED 0.68
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(c3cccc(F)n3)CC2)C(=O)N1
InChIKey: HSQOMGXZKXTHEM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 475.48, ALogP 2.4, HBA 7, HBD 2, PSA 103.87, QED 0.43
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCNC(=O)c3ccc(F)cc3)CC2)C(=O)N1
InChIKey: BCOFTFDFNHXYGF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 677.73, ALogP 2.28, HBA 10, HBD 3, PSA 147.77, QED 0.14
Compound (SMILES): O=C1NC(=O)C(NCc2cn(CCOCCOCCOCCF)nn2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: APJIPTNFOKEMIQ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 570.58, ALogP 1.44, HBA 11, HBD 3, PSA 154.93, QED 0.16
Compound (SMILES): O=C1NC(=O)C(NCc2cn(CCOCCOCCOCCOc3cccnc3F)nn2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: LEIFVUOVYOUZFH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 663.66, ALogP 2.08, HBA 13, HBD 3, PSA 177.05, QED 0.08
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCc3cn(CCF)nn3)CC2)C(=O)N1
InChIKey: HSWKOBISGMUSTR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 683.74, ALogP 1.49, HBA 13, HBD 2, PSA 158.61, QED 0.13
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCCOCCOCCOCCOCc3cn(CCF)nn3)CC2)C(=O)N1
InChIKey: GGMOCOYDYRCVAH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 859.95, ALogP 1.55, HBA 17, HBD 2, PSA 195.53, QED 0.07
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCc3cn(CCOCCOCCOCCOc4cccnc4F)nn3)CC2)C(=O)N1
InChIKey: LWNWGJXWKYGLPU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 908.98, ALogP 2.18, HBA 18, HBD 2, PSA 208.42, QED 0.04
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(COC(=O)c4ccc(F)cc4)nn3)CC2)C(=O)N1
InChIKey: SVUOUTRIPGSFHF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 759.79, ALogP 2.5, HBA 14, HBD 2, PSA 175.68, QED 0.08
Compound (SMILES): CCS(=O)(=O)CNc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)OCC/C=C/CN(C)C2
InChIKey: HZRJYORBAMJSIQ-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 493.63, ALogP 4.46, HBA 8, HBD 2, PSA 96.45, QED 0.51
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(NC(=O)N3CCOCC3)c2)C1
InChIKey: NNLIBDONTYMYIU-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 500.6, ALogP 4.52, HBA 7, HBD 2, PSA 91.85, QED 0.47
Compound (SMILES): Cc1cc2nc(n1)Nc1cccc(c1)CN(C)C/C=C/CCOc1cccc-2c1
InChIKey: KEQKYXVIVJFQSZ-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 4.97, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2cc(N3CCCC3)nc(n2)Nc2cccc(c2)C1
InChIKey: LKYBNWASGDSVOP-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.58, ALogP 5.26, HBA 6, HBD 1, PSA 53.52, QED 0.52
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
InChIKey: FNHKPVJBJVTLMP-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.82, ALogP 5.69, HBA 4, HBD 3, PSA 92.35, QED 0.41
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2ccc(Oc3ccnc(-c4cnc(C(F)(F)F)[nH]4)c3)cc21
InChIKey: HRCJMYWMDPFSHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): COc1cc(CC2CCCCC2O)c(Br)c(Br)c1OC
InChIKey: FQNQZQJJUNTVIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 408.13, ALogP 4.32, HBA 3, HBD 1, PSA 38.69, QED 0.81
Compound (SMILES): COc1cc(CC2CCCCC2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c(Br)c1OC
InChIKey: XRIPWOSGXFVJPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 602.23, ALogP 6, HBA 8, HBD 0, PSA 131.04, QED 0.2
Compound (SMILES): COc1c(Br)cc(Br)c(Br)c1OC
InChIKey: RLQZRYRMTTWFCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 69120 nM (pChEMBL 4.159999847412109)
Descriptors: MW 374.85, ALogP 3.99, HBA 2, HBD 0, PSA 18.46, QED 0.73
Compound (SMILES): COc1c(Br)c(Br)c(CO)c(Br)c1OC
InChIKey: VUMVVGRIGBOUHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 46350 nM (pChEMBL 4.329999923706055)
Descriptors: MW 404.88, ALogP 3.48, HBA 3, HBD 1, PSA 38.69, QED 0.78
Compound (SMILES): CC1CCCCC1O
InChIKey: NDVWOBYBJYUSMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 114.19, ALogP 1.56, HBA 1, HBD 1, PSA 20.23, QED 0.51
Compound (SMILES): CCCC1CCCCC1O
InChIKey: VZBNUCDUQJCIDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 142.24, ALogP 2.34, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC1CCCCC1=O
InChIKey: LFSAPCRASZRSKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 112.17, ALogP 1.77, HBA 1, HBD 0, PSA 17.07, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccccc1Br
InChIKey: YSFGGXNLZUSHHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 236.09, ALogP 1.1, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1C2O[C@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: AKLCPXGQDSPXQD-BWTSREIZSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 319.45, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
InChIKey: ZWPODSUQWXAZNC-PMOLBWCYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.48, ALogP 4.52, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
InChIKey: BADPXOSJBUEVTR-AERCQKQUSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 348.51, ALogP 4.66, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): c1ccc(CCN2[C@@H]3CC[C@H]2C[C@@H](OC2c4ccccc4CCc4ccccc42)C3)cc1
InChIKey: KEGNCHJKYCGHJN-UQWUFBTJSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 423.6, ALogP 6.13, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): C[N+]1(CCc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
InChIKey: PJSJQZZEIMTJHQ-UXXLAEJSSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.64, ALogP 6.27, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CCc1nc(C)cn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ULWUYTRGIHOYEI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 273.29, ALogP 2.55, HBA 5, HBD 0, PSA 78.03, QED 0.48
Compound (SMILES): O=C(Cn1cnc(-c2ccccc2)c1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: UZMAWYBBUPCSEI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 36250 nM (pChEMBL 4.440000057220459)
Descriptors: MW 383.41, ALogP 5.01, HBA 5, HBD 0, PSA 78.03, QED 0.27
Compound (SMILES): O=C(Cn1cccn1)c1ccc([N+](=O)[O-])cc1
InChIKey: UMMMYIUOVGVBKJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.21, ALogP 1.67, HBA 5, HBD 0, PSA 78.03, QED 0.46
Compound (SMILES): Cc1ccnn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YVCJNMIEGHZDHT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 245.24, ALogP 1.98, HBA 5, HBD 0, PSA 78.03, QED 0.47
Compound (SMILES): Cc1cc(C)n(CC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIKey: BWEMHUTYCTVWNR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 259.26, ALogP 2.29, HBA 5, HBD 0, PSA 78.03, QED 0.48
Compound (SMILES): COc1ccc2cccc(CCNC(=O)C(F)F)c2c1
InChIKey: UTLRQLQDJLNKNY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 279.29, ALogP 2.77, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCOP(=O)(OCC)[C@H](Nc1ccc(Br)cc1)c1ccccc1O
InChIKey: IGLFQKPVXIZQFX-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP using p-nitrophenol phosphate as substrate incubated for 35 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 414.24, ALogP 5.53, HBA 5, HBD 2, PSA 67.79, QED 0.56
Compound (SMILES): O=P(O)(O)[C@H](Nc1ccc(O)cc1)c1ccccc1O
InChIKey: BMAOKLRHVXDYHM-ZDUSSCGKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP using p-nitrophenol phosphate as substrate incubated for 35 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 295.23, ALogP 2.39, HBA 4, HBD 5, PSA 110.02, QED 0.44
Compound (SMILES): Fc1ccc(CCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: FVMDOYQNOWAVCQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 360.9, ALogP 5.01, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Clc1ccc(N2CCCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: UNTNFKPMHAXOEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5-HT2A receptor by radioligand displacement assay
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.99, ALogP 5.48, HBA 4, HBD 0, PSA 19.37, QED 0.51
Compound (SMILES): Clc1ccc(N2CCCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: OUSOPIMSKOMYQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5-HT2A receptor by radioligand displacement assay
Measurement: Ki = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 385.96, ALogP 5.09, HBA 4, HBD 0, PSA 19.37, QED 0.61
Compound (SMILES): O=C(CCCCN1CCCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: QLTASWSCCMMISJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5-HT2A receptor by radioligand displacement assay
Measurement: Ki = 1003 nM (pChEMBL 6)
Descriptors: MW 428, ALogP 5.52, HBA 5, HBD 0, PSA 36.44, QED 0.37
Compound (SMILES): O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: RWCQKGYXYLNOEC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from dopamine D3 receptor expressed in human MES-23.5
Measurement: Ki = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 413.97, ALogP 5.12, HBA 5, HBD 0, PSA 36.44, QED 0.52
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1C[C@H](O/N=C/c2ccc(OC(=O)c3ccc4c(c3)OCO4)cc2)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: KIDUVCRUGZBIDB-ZZNPRISUSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Inhibition of human Tsg101 binding to GST-tagged P6 protein by surface plasmon resonance method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1290.3
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc4[nH]cnc4c3)nc2n1CC1CCCCC1
InChIKey: ARAFZLNEXXVYMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.41, ALogP 3.24, HBA 5, HBD 2, PSA 92.25, QED 0.59
Compound (SMILES): Nc1nc2cc(-c3cnc4[nH]c(=O)n(CC5CCCCC5)c4n3)ccc2[nH]1
InChIKey: ODYHYESAEXHYRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated S6 phosphorylation in human PC3 cells
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.43, ALogP 2.83, HBA 6, HBD 3, PSA 118.27, QED 0.52
Compound (SMILES): CNc1nc2cc(-c3cnc4[nH]c(=O)n(CC5CCOCC5)c4n3)ccc2[nH]1
InChIKey: WNCXJXHENRZPRH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.42, ALogP 2.13, HBA 7, HBD 3, PSA 113.51, QED 0.5
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc4[nH]ccc4c3)nc2n1CC1CCOCC1
InChIKey: JPMOMDVUKVSFMP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.39, ALogP 2.69, HBA 5, HBD 2, PSA 88.59, QED 0.6
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc4[nH]ccc4c3)nc2n1CC1CCCCC1
InChIKey: QGZGXGGLQSWROG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.42, ALogP 3.85, HBA 4, HBD 2, PSA 79.36, QED 0.59
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(CNS(=O)(=O)c4ccc(F)cc4)nn3)CC2)C(=O)N1
InChIKey: RWOLXJOULAGHOB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 794.86, ALogP 1.62, HBA 14, HBD 3, PSA 195.55, QED 0.09
Compound (SMILES): CN(Cc1cn(CCOCCOCCOCCN2CCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)nn1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JZIODDCGNMBMLB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 808.89, ALogP 1.96, HBA 14, HBD 2, PSA 186.76, QED 0.1
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(CCCCOc4cccnc4F)nn3)CC2)C(=O)N1
InChIKey: PTJXSKQZLWNDNB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 774.85, ALogP 2.94, HBA 14, HBD 2, PSA 171.5, QED 0.07
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccc(Cl)s1
InChIKey: AVTCVDNKJUAPEM-SOFGYWHQSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 298.79, ALogP 5.45, HBA 2, HBD 0, PSA 17.07, QED 0.46
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: BRNQFMQEVZGSIY-ZWDAVXSWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 457.99, ALogP 3.6, HBA 8, HBD 3, PSA 96.09, QED 0.38
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(Br)c2)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: XUNDLZVDSCTDTN-ZWDAVXSWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 502.44, ALogP 3.71, HBA 8, HBD 3, PSA 96.09, QED 0.35
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(I)c2)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: BWQVTJDSJWOULX-ZWDAVXSWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 549.44, ALogP 3.55, HBA 8, HBD 3, PSA 96.09, QED 0.25
Compound (SMILES): CCCC/C=C/c1nc(N)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: LQYOUVOXPANINE-GXDOZBQNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 319.37, ALogP 0.86, HBA 8, HBD 3, PSA 119.31, QED 0.7
Compound (SMILES): CCCCC#Cc1nc2c(N)ncnc2n1[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: QXGLHSDSRALMED-DDHOLCJHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 317.35, ALogP 0.2, HBA 8, HBD 3, PSA 119.31, QED 0.55
Compound (SMILES): CCCC/C=C/c1nc2c(N)ncnc2n1[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: DKFAGAHTHDTQJS-GXDOZBQNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 319.37, ALogP 0.86, HBA 8, HBD 3, PSA 119.31, QED 0.7
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4)n(C4CCCC4)c3n2)cc1
InChIKey: XROXTBFBPYWNOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.49, ALogP 5.44, HBA 7, HBD 2, PSA 76.89, QED 0.45
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1
InChIKey: IMFVPVKPQOQCBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.48, ALogP 5.58, HBA 7, HBD 2, PSA 76.89, QED 0.43
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4Cl)n(C4CCCC4)c3n2)cc1
InChIKey: GHNFBAGHBLQXTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.93, ALogP 6.09, HBA 7, HBD 2, PSA 76.89, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)cc1
InChIKey: JSGWWFGFBLUWSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 436.47, ALogP 5.72, HBA 7, HBD 2, PSA 76.89, QED 0.4
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4c(F)cccc4F)n(C4CCCC4)c3n2)cc1
InChIKey: VQAHFLPDFJAHTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 436.47, ALogP 5.72, HBA 7, HBD 2, PSA 76.89, QED 0.4
Compound (SMILES): CNc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1
InChIKey: LYMPHEWUZFSXGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 326.38, ALogP 3.87, HBA 6, HBD 2, PSA 67.66, QED 0.76
Compound (SMILES): CCNc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1
InChIKey: YPXNJMUSTWLKRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.41, ALogP 4.26, HBA 6, HBD 2, PSA 67.66, QED 0.73
Compound (SMILES): CC(C)Nc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1
InChIKey: KEJPODFMUKBEAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 354.43, ALogP 4.64, HBA 6, HBD 2, PSA 67.66, QED 0.7
Compound (SMILES): Fc1ccccc1Nc1nc2cnc(NC3CCCCC3)nc2n1C1CCCC1
InChIKey: NGFCRLVABQTLPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 394.5, ALogP 5.57, HBA 6, HBD 2, PSA 67.66, QED 0.59
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)CC1
InChIKey: YVQKIQSJMFGJEG-KOMQPUFPSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 410.5, ALogP 4.54, HBA 7, HBD 3, PSA 87.89, QED 0.57
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)CC1
InChIKey: ORAWIJDEGBHDCO-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 409.51, ALogP 4.51, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): CCn1c(Nc2ccccc2F)nc2cnc(Nc3ccc(OC)cc3)nc21
InChIKey: QIQWHUHEIKULHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 378.41, ALogP 4.48, HBA 7, HBD 2, PSA 76.89, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C(C)C)c3n2)cc1
InChIKey: QVEWXFMWNGGSAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 392.44, ALogP 5.04, HBA 7, HBD 2, PSA 76.89, QED 0.48
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCCC4)c3n2)cc1
InChIKey: IPXACKINLSGATE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.5, ALogP 5.97, HBA 7, HBD 2, PSA 76.89, QED 0.39
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(-c4ccccc4)c3n2)cc1
InChIKey: CCMGXJGEWZSKPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.46, ALogP 5.45, HBA 7, HBD 2, PSA 76.89, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@H](N)CC4)c3n2)cc1
InChIKey: RHLSCLBSPZIGFS-JCNLHEQBSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 447.52, ALogP 4.9, HBA 8, HBD 3, PSA 102.91, QED 0.39
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@@H](O)CC4)c3n2)cc1
InChIKey: LRVSISWQSCNQKL-CALCHBBNSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.5, ALogP 4.94, HBA 8, HBD 3, PSA 97.12, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCOCC4)c3n2)cc1
InChIKey: QXNPNLLIZGVUPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 434.48, ALogP 4.81, HBA 8, HBD 2, PSA 86.12, QED 0.45
Compound (SMILES): O=C(Cn1cncn1)c1ccc([N+](=O)[O-])cc1
InChIKey: CQAFVMXEPJPFSQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 232.2, ALogP 1.07, HBA 6, HBD 0, PSA 90.92, QED 0.45
Compound (SMILES): O=C(Cn1cnc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIKey: XQFUYZFDNIUGKC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 281.27, ALogP 2.83, HBA 5, HBD 0, PSA 78.03, QED 0.42
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc([N+](=O)[O-])cc3)c2cc1C
InChIKey: JCVHXSJLNWSJML-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 13750 nM (pChEMBL 4.860000133514404)
Descriptors: MW 309.33, ALogP 3.44, HBA 5, HBD 0, PSA 78.03, QED 0.42
Compound (SMILES): O=C(Cn1cnc2cccnc21)c1ccc([N+](=O)[O-])cc1
InChIKey: XCCRBQBHOWCSJO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 31660 nM (pChEMBL 4.5)
Descriptors: MW 282.26, ALogP 2.22, HBA 6, HBD 0, PSA 90.92, QED 0.42
Compound (SMILES): O=C(Cn1cnc2ncccc21)c1ccc([N+](=O)[O-])cc1
InChIKey: KRJZCLCTGVWWES-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 35830 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.26, ALogP 2.22, HBA 6, HBD 0, PSA 90.92, QED 0.42
Compound (SMILES): O=C(Cn1nc2ccccc2n1)c1ccc([N+](=O)[O-])cc1
InChIKey: OUASZOZEPHUEHP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.26, ALogP 2.22, HBA 6, HBD 0, PSA 90.92, QED 0.42
Compound (SMILES): O=C(Cn1cc2ccccc2n1)c1ccc([N+](=O)[O-])cc1
InChIKey: YKLMJRWVTCBIMC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 281.27, ALogP 2.83, HBA 5, HBD 0, PSA 78.03, QED 0.42
Compound (SMILES): O=C(Cn1cc2cccc([N+](=O)[O-])c2n1)c1ccc([N+](=O)[O-])cc1
InChIKey: OETAMAZZMZPGRB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 66250 nM (pChEMBL 4.179999828338623)
Descriptors: MW 326.27, ALogP 2.74, HBA 7, HBD 0, PSA 121.17, QED 0.4
Compound (SMILES): CN(CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: IRAAJHYKQDFNFO-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of PGC1 by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.4, ALogP 3.92, HBA 6, HBD 1, PSA 85.03, QED 0.51
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](n3[se]c4ccccc4c3=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QRBQWXYKYOJHCY-CVTNGHOSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 816.62
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=O)CCCn2[se]c3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: YZUQFAROCPSMBL-REXJZNOJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 613.48
Compound (SMILES): O=C(CCCn1[se]c2ccccc2c1=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: URSLEHKVHAOWPQ-LMXXTMHSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 445.33
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(Cl)cc1
InChIKey: VXSROGKYXWCOFN-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 347.81, ALogP 4.63, HBA 4, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccccc1[N+](=O)[O-]
InChIKey: UIPKFDFRAFOYMJ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 358.36, ALogP 3.89, HBA 6, HBD 0, PSA 90.92, QED 0.31
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(F)cc1
InChIKey: NOLNQMFTDAFHCP-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 24750 nM (pChEMBL 4.610000133514404)
Descriptors: MW 331.35, ALogP 4.12, HBA 4, HBD 0, PSA 47.78, QED 0.53
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(F)cc1F
InChIKey: AMVBNHDFNRVPQA-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.34, ALogP 4.26, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): CCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ICVTXAUKIHJDGV-BXEHRHDKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOPR expressed in U2OS cells assessed as beta-arrestin2 recruitment after 90 mins by DiscoveRx PathHunter assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 448.51, ALogP 3.45, HBA 8, HBD 0, PSA 101.27, QED 0.37
Compound (SMILES): O=C(O)COc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIKey: VZKQWUSMUDKQQO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.54, ALogP 5.12, HBA 4, HBD 1, PSA 68.53, QED 0.36
Compound (SMILES): O=C(O)CCCOc1cccc(CCCn2nc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIKey: VMMHBVUKRFYWDE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 482.58, ALogP 5.3, HBA 5, HBD 1, PSA 81.42, QED 0.28
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4c(Cl)cccc4Cl)cc3)c2s1
InChIKey: GVRKTUGZYSOYMQ-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 532.49, ALogP 4.8, HBA 6, HBD 5, PSA 97.38, QED 0.18
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4Cl)c3)c2s1
InChIKey: FSADUXJHZQYIQE-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 498.05, ALogP 4.15, HBA 6, HBD 5, PSA 97.38, QED 0.2
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4F)c3)c2s1
InChIKey: HIBBORWAHJKGBI-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 481.59, ALogP 3.63, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccc4F)cc3)c2s1
InChIKey: KVPZYDQQJGCISF-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.59, ALogP 3.63, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): COc1ccccc1CCNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: PIQKJCGMILEGLT-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 493.63, ALogP 3.5, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): COc1ccccc1CCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: YOCAICFOALLBEO-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 493.63, ALogP 3.5, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccc4)cc3)c2s1
InChIKey: IYDIXGIHBUITOM-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.6, ALogP 3.49, HBA 6, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: VXBAJLGYBMTJCY-NSCUHMNNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human MV411 cells assessed as Rb phosphorylation after 24 hrs by Western blot analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.47, ALogP 4.66, HBA 5, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): O=c1cc(CN(c2cccc(Cl)c2)c2ccccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: JLGHPGGDKLOKAZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 397.81, ALogP 5.19, HBA 3, HBD 1, PSA 48.99, QED 0.52